ZINC00643901 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -5.1957 2.0599 -2.6102 C 0 0 0 0 0 0 -4.4501 1.1257 -1.6450 C 0 0 1 0 0 0 -5.0399 1.0382 -0.7295 H 0 0 0 0 0 0 -4.2870 -0.2661 -2.2370 C 0 0 0 0 0 0 -3.3916 -0.4914 -3.3072 C 0 0 0 0 0 0 -3.2347 -1.7849 -3.8418 C 0 0 0 0 0 0 -3.9726 -2.8603 -3.3117 C 0 0 0 0 0 0 -4.8699 -2.6410 -2.2491 C 0 0 0 0 0 0 -5.0275 -1.3476 -1.7141 C 0 0 0 0 0 0 -3.1466 1.6736 -1.3034 N 0 0 0 0 0 0 -2.8876 2.5276 -0.3084 C 0 0 0 0 0 0 -3.7731 3.0535 0.3659 O 0 0 0 0 0 0 -1.4358 2.8616 -0.1430 C 0 0 0 0 0 0 -0.3598 1.9079 -0.2507 C 0 0 0 0 0 0 0.8695 2.4829 -0.0733 C 0 0 0 0 0 0 0.7485 4.1813 0.2558 S 0 0 0 0 0 0 -1.0027 4.1397 0.1664 C 0 0 0 0 0 0 -1.8000 5.2213 0.3890 N 0 0 0 0 0 0 -1.4879 6.5234 0.4829 C 0 0 0 0 0 0 -0.3636 6.9994 0.3300 O 0 0 0 0 0 0 -2.6382 7.4038 0.7685 C 0 0 0 0 0 0 -2.7014 8.7614 0.9270 C 0 0 0 0 0 0 -4.0641 9.0806 1.1859 C 0 0 0 0 0 0 -4.7378 7.8925 1.1664 C 0 0 0 0 0 0 -3.8855 6.8615 0.9125 O 0 0 0 0 0 0 2.1910 1.7876 -0.1258 C 0 0 0 0 0 0 2.0971 0.3355 -0.6660 C 0 0 2 0 0 0 1.9529 0.4350 -1.7434 H 0 0 0 0 0 0 0.8053 -0.3419 -0.1354 C 0 0 0 0 0 0 -0.4723 0.4282 -0.5201 C 0 0 0 0 0 0 3.3995 -0.5115 -0.4652 C 0 0 0 0 0 0 3.3112 -1.8255 -1.2716 C 0 0 0 0 0 0 4.6265 0.2607 -0.9953 C 0 0 0 0 0 0 3.6457 -0.8664 1.0170 C 0 0 0 0 0 0 -6.1796 1.6584 -2.8545 H 0 0 0 0 0 0 -5.3461 3.0450 -2.1671 H 0 0 0 0 0 0 -4.6516 2.1939 -3.5453 H 0 0 0 0 0 0 -2.8286 0.3277 -3.7306 H 0 0 0 0 0 0 -2.5515 -1.9524 -4.6622 H 0 0 0 0 0 0 -3.8538 -3.8526 -3.7226 H 0 0 0 0 0 0 -5.4384 -3.4659 -1.8440 H 0 0 0 0 0 0 -5.7181 -1.1921 -0.8974 H 0 0 0 0 0 0 -2.3540 1.3243 -1.8160 H 0 0 0 0 0 0 -2.7865 5.0251 0.5117 H 0 0 0 0 0 0 -1.8571 9.4328 0.8623 H 0 0 0 0 0 0 -4.4955 10.0550 1.3643 H 0 0 0 0 0 0 -5.7724 7.6127 1.3068 H 0 0 0 0 0 0 2.6086 1.7910 0.8799 H 0 0 0 0 0 0 2.8748 2.3740 -0.7399 H 0 0 0 0 0 0 0.8554 -0.3975 0.9523 H 0 0 0 0 0 0 0.7092 -1.3662 -0.4907 H 0 0 0 0 0 0 -1.3169 -0.0020 0.0199 H 0 0 0 0 0 0 -0.6688 0.2634 -1.5798 H 0 0 0 0 0 0 3.0853 -1.6371 -2.3217 H 0 0 0 0 0 0 4.2528 -2.3752 -1.2385 H 0 0 0 0 0 0 2.5491 -2.5010 -0.8850 H 0 0 0 0 0 0 4.8382 1.1518 -0.4039 H 0 0 0 0 0 0 5.5283 -0.3521 -0.9647 H 0 0 0 0 0 0 4.4840 0.5760 -2.0297 H 0 0 0 0 0 0 2.8423 -1.4757 1.4306 H 0 0 0 0 0 0 4.5663 -1.4392 1.1347 H 0 0 0 0 0 0 3.7433 0.0191 1.6440 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 10 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 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 17 2 0 0 0 13 14 1 0 0 0 14 30 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 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 25 1 0 0 0 21 22 2 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 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 29 1 0 0 0 27 31 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 32 1 0 0 0 31 33 1 0 0 0 31 34 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 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC00643901 > 2_S_10_4_1_3 > 27_S_31_26_29_28 > 14.5098 > 8.19557e-05 > 1 > 2_S_10_4_1_3 > 27_S_31_26_29_28 $$$$ ZINC00643904 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.0807 -4.3105 2.5441 C 0 0 0 0 0 0 2.1564 -3.6508 1.6677 C 0 0 2 0 0 0 2.2401 -4.2226 0.7405 H 0 0 0 0 0 0 3.5137 -3.6644 2.3546 C 0 0 0 0 0 0 3.7663 -2.8261 3.4643 C 0 0 0 0 0 0 5.0290 -2.8344 4.0880 C 0 0 0 0 0 0 6.0460 -3.6814 3.6080 C 0 0 0 0 0 0 5.7987 -4.5225 2.5064 C 0 0 0 0 0 0 4.5359 -4.5150 1.8823 C 0 0 0 0 0 0 1.7815 -2.2849 1.3350 N 0 0 0 0 0 0 1.0295 -1.9068 0.2975 C 0 0 0 0 0 0 0.4566 -2.7105 -0.4380 O 0 0 0 0 0 0 0.8587 -0.4247 0.1632 C 0 0 0 0 0 0 1.9244 0.5425 0.2692 C 0 0 0 0 0 0 1.4792 1.8266 0.1008 C 0 0 0 0 0 0 -0.2252 1.8894 -0.2116 S 0 0 0 0 0 0 -0.3697 0.1447 -0.1256 C 0 0 0 0 0 0 -1.5328 -0.5302 -0.3422 N 0 0 0 0 0 0 -2.7970 -0.0819 -0.3897 C 0 0 0 0 0 0 -3.1489 1.0792 -0.1848 O 0 0 0 0 0 0 -3.7993 -1.1239 -0.6884 C 0 0 0 0 0 0 -5.1596 -1.0406 -0.8114 C 0 0 0 0 0 0 -5.6254 -2.3530 -1.1057 C 0 0 0 0 0 0 -4.5140 -3.1463 -1.1408 C 0 0 0 0 0 0 -3.3938 -2.4149 -0.8876 O 0 0 0 0 0 0 2.3124 3.0657 0.1290 C 0 0 0 0 0 0 3.8288 2.7735 -0.0083 C 0 0 2 0 0 0 3.9763 2.4672 -1.0457 H 0 0 0 0 0 0 4.1958 1.5355 0.8513 C 0 0 0 0 0 0 3.3974 0.2728 0.4702 C 0 0 0 0 0 0 4.7496 4.0192 0.2267 C 0 0 0 0 0 0 6.2027 3.6932 -0.1822 C 0 0 0 0 0 0 4.2887 5.1999 -0.6545 C 0 0 0 0 0 0 4.7505 4.4791 1.7003 C 0 0 0 0 0 0 0.1174 -4.3359 2.0331 H 0 0 0 0 0 0 1.3518 -5.3400 2.7801 H 0 0 0 0 0 0 0.9449 -3.7798 3.4866 H 0 0 0 0 0 0 2.9905 -2.1803 3.8495 H 0 0 0 0 0 0 5.2171 -2.1942 4.9380 H 0 0 0 0 0 0 7.0145 -3.6893 4.0873 H 0 0 0 0 0 0 6.5783 -5.1748 2.1398 H 0 0 0 0 0 0 4.3586 -5.1641 1.0367 H 0 0 0 0 0 0 2.1745 -1.5504 1.9001 H 0 0 0 0 0 0 -1.4438 -1.5268 -0.5006 H 0 0 0 0 0 0 -5.7374 -0.1341 -0.7008 H 0 0 0 0 0 0 -6.6435 -2.6745 -1.2712 H 0 0 0 0 0 0 -4.3473 -4.1988 -1.3225 H 0 0 0 0 0 0 2.1078 3.5882 1.0623 H 0 0 0 0 0 0 1.9823 3.7286 -0.6709 H 0 0 0 0 0 0 3.9908 1.7628 1.8976 H 0 0 0 0 0 0 5.2569 1.3005 0.7922 H 0 0 0 0 0 0 3.5764 -0.4742 1.2407 H 0 0 0 0 0 0 3.8109 -0.1409 -0.4505 H 0 0 0 0 0 0 6.2553 3.3098 -1.2019 H 0 0 0 0 0 0 6.8359 4.5803 -0.1390 H 0 0 0 0 0 0 6.6646 2.9557 0.4729 H 0 0 0 0 0 0 3.3136 5.5823 -0.3521 H 0 0 0 0 0 0 4.9822 6.0395 -0.5929 H 0 0 0 0 0 0 4.2209 4.9122 -1.7045 H 0 0 0 0 0 0 5.1344 3.7091 2.3692 H 0 0 0 0 0 0 5.3839 5.3566 1.8359 H 0 0 0 0 0 0 3.7551 4.7526 2.0484 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 10 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 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 17 2 0 0 0 13 14 1 0 0 0 14 30 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 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 25 1 0 0 0 21 22 2 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 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 29 1 0 0 0 27 31 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 32 1 0 0 0 31 33 1 0 0 0 31 34 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 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC00643904 > 2_R_10_4_1_3 > 27_S_31_26_29_28 > 15.2622 > 6.17319e-05 > 1 > 2_R_10_4_1_3 > 27_S_31_26_29_28 $$$$ ZINC00643907 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -6.0303 5.7354 3.8360 C 0 0 0 0 0 0 -4.8819 6.0171 4.8136 C 0 0 1 0 0 0 -4.5624 7.0513 4.6714 H 0 0 0 0 0 0 -5.3496 5.8727 6.2621 C 0 0 0 0 0 0 -5.4741 4.5955 6.8562 C 0 0 0 0 0 0 -5.8868 4.4700 8.1966 C 0 0 0 0 0 0 -6.1912 5.6198 8.9494 C 0 0 0 0 0 0 -6.0825 6.8942 8.3606 C 0 0 0 0 0 0 -5.6640 7.0202 7.0213 C 0 0 0 0 0 0 -3.7284 5.1862 4.4724 N 0 0 0 0 0 0 -2.6162 5.0505 5.2067 C 0 0 0 0 0 0 -2.3133 5.8052 6.1289 O 0 0 0 0 0 0 -1.8351 3.8172 4.8992 C 0 0 0 0 0 0 -1.3860 3.4355 3.5891 C 0 0 0 0 0 0 -0.7085 2.2464 3.5960 C 0 0 0 0 0 0 -0.5971 1.5733 5.1936 S 0 0 0 0 0 0 -1.4816 2.9186 5.8880 C 0 0 0 0 0 0 -1.7771 3.0441 7.2110 N 0 0 0 0 0 0 -1.7652 2.1292 8.1911 C 0 0 0 0 0 0 -1.4155 0.9560 8.0673 O 0 0 0 0 0 0 -2.2423 2.6386 9.4918 C 0 0 0 0 0 0 -2.3466 2.0230 10.7092 C 0 0 0 0 0 0 -2.8873 2.9848 11.6089 C 0 0 0 0 0 0 -3.0760 4.1212 10.8747 C 0 0 0 0 0 0 -2.6880 3.9279 9.5851 O 0 0 0 0 0 0 -0.1062 1.5670 2.4099 C 0 0 0 0 0 0 -0.5417 2.1984 1.0595 C 0 0 1 0 0 0 -1.5698 1.8670 0.9025 H 0 0 0 0 0 0 -0.6205 3.7435 1.1970 C 0 0 0 0 0 0 -1.5882 4.1978 2.3072 C 0 0 0 0 0 0 0.2818 1.7018 -0.1772 C 0 0 0 0 0 0 0.3238 0.1589 -0.2074 C 0 0 0 0 0 0 1.7317 2.2319 -0.1675 C 0 0 0 0 0 0 -0.3944 2.1594 -1.4880 C 0 0 0 0 0 0 -6.3988 4.7138 3.9357 H 0 0 0 0 0 0 -6.8699 6.4052 4.0257 H 0 0 0 0 0 0 -5.7206 5.8850 2.8014 H 0 0 0 0 0 0 -5.2402 3.7062 6.2894 H 0 0 0 0 0 0 -5.9644 3.4917 8.6489 H 0 0 0 0 0 0 -6.5063 5.5234 9.9782 H 0 0 0 0 0 0 -6.3140 7.7771 8.9386 H 0 0 0 0 0 0 -5.5738 8.0037 6.5838 H 0 0 0 0 0 0 -3.8658 4.4847 3.7638 H 0 0 0 0 0 0 -2.1078 3.9547 7.5092 H 0 0 0 0 0 0 -2.0650 0.9997 10.9124 H 0 0 0 0 0 0 -3.1102 2.8603 12.6587 H 0 0 0 0 0 0 -3.4568 5.1084 11.0966 H 0 0 0 0 0 0 -0.3721 0.5101 2.4349 H 0 0 0 0 0 0 0.9767 1.6098 2.5163 H 0 0 0 0 0 0 0.3722 4.1278 1.4335 H 0 0 0 0 0 0 -0.9186 4.2190 0.2645 H 0 0 0 0 0 0 -2.6114 4.0570 1.9584 H 0 0 0 0 0 0 -1.4645 5.2691 2.4710 H 0 0 0 0 0 0 0.8920 -0.2531 0.6269 H 0 0 0 0 0 0 -0.6787 -0.2692 -0.1688 H 0 0 0 0 0 0 0.7989 -0.2104 -1.1171 H 0 0 0 0 0 0 2.2909 1.8585 -1.0263 H 0 0 0 0 0 0 1.7700 3.3199 -0.2176 H 0 0 0 0 0 0 2.2791 1.9240 0.7227 H 0 0 0 0 0 0 -1.4414 1.8566 -1.5260 H 0 0 0 0 0 0 -0.3569 3.2399 -1.6209 H 0 0 0 0 0 0 0.0976 1.7266 -2.3600 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 10 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 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 17 2 0 0 0 13 14 1 0 0 0 14 30 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 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 25 1 0 0 0 21 22 2 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 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 29 1 0 0 0 27 31 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 32 1 0 0 0 31 33 1 0 0 0 31 34 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 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC00643907 > 2_S_10_4_1_3 > 27_R_31_26_29_28 > 12.3873 > 7.43377e-05 > 1 > 2_S_10_4_1_3 > 27_R_31_26_29_28 $$$$ ZINC00643909 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -4.4560 3.0666 2.7743 C 0 0 0 0 0 0 -5.5039 2.5015 1.8034 C 0 0 2 0 0 0 -5.5002 3.1162 0.9002 H 0 0 0 0 0 0 -6.9004 2.5533 2.4046 C 0 0 0 0 0 0 -7.2613 1.6845 3.4595 C 0 0 0 0 0 0 -8.5600 1.7277 4.0026 C 0 0 0 0 0 0 -9.5050 2.6403 3.4963 C 0 0 0 0 0 0 -9.1497 3.5118 2.4491 C 0 0 0 0 0 0 -7.8509 3.4693 1.9057 C 0 0 0 0 0 0 -5.1759 1.1338 1.4321 N 0 0 0 0 0 0 -4.3807 0.7606 0.4247 C 0 0 0 0 0 0 -3.7225 1.5631 -0.2372 O 0 0 0 0 0 0 -4.2868 -0.7225 0.2285 C 0 0 0 0 0 0 -5.4013 -1.6322 0.3242 C 0 0 0 0 0 0 -5.0335 -2.9344 0.1181 C 0 0 0 0 0 0 -3.3399 -3.0826 -0.2238 S 0 0 0 0 0 0 -3.0973 -1.3499 -0.1005 C 0 0 0 0 0 0 -1.9023 -0.7334 -0.3174 N 0 0 0 0 0 0 -0.6684 -1.2497 -0.4289 C 0 0 0 0 0 0 -0.3795 -2.4390 -0.3018 O 0 0 0 0 0 0 0.3848 -0.2512 -0.7003 C 0 0 0 0 0 0 1.7338 -0.4048 -0.8696 C 0 0 0 0 0 0 2.2676 0.8934 -1.1052 C 0 0 0 0 0 0 1.2042 1.7496 -1.0623 C 0 0 0 0 0 0 0.0504 1.0700 -0.8155 O 0 0 0 0 0 0 -5.9330 -4.1270 0.1515 C 0 0 0 0 0 0 -7.3478 -3.8108 0.7063 C 0 0 1 0 0 0 -7.2201 -3.7065 1.7854 H 0 0 0 0 0 0 -7.8104 -2.4160 0.2067 C 0 0 0 0 0 0 -6.8417 -1.2877 0.6088 C 0 0 0 0 0 0 -8.3953 -4.9549 0.4882 C 0 0 0 0 0 0 -7.8286 -6.3011 0.9879 C 0 0 0 0 0 0 -9.6731 -4.6720 1.3079 C 0 0 0 0 0 0 -8.7938 -5.1104 -0.9951 C 0 0 0 0 0 0 -4.6917 4.0973 3.0410 H 0 0 0 0 0 0 -4.4063 2.4892 3.6977 H 0 0 0 0 0 0 -3.4620 3.0650 2.3254 H 0 0 0 0 0 0 -6.5416 0.9882 3.8646 H 0 0 0 0 0 0 -8.8311 1.0641 4.8112 H 0 0 0 0 0 0 -10.5012 2.6750 3.9137 H 0 0 0 0 0 0 -9.8742 4.2142 2.0623 H 0 0 0 0 0 0 -7.5905 4.1421 1.1010 H 0 0 0 0 0 0 -5.6458 0.3979 1.9325 H 0 0 0 0 0 0 -1.9372 0.2741 -0.4195 H 0 0 0 0 0 0 2.2603 -1.3477 -0.8270 H 0 0 0 0 0 0 3.2979 1.1652 -1.2840 H 0 0 0 0 0 0 1.0945 2.8184 -1.1803 H 0 0 0 0 0 0 -6.0030 -4.5191 -0.8621 H 0 0 0 0 0 0 -5.4614 -4.9089 0.7471 H 0 0 0 0 0 0 -7.8797 -2.4344 -0.8813 H 0 0 0 0 0 0 -8.8036 -2.1630 0.5729 H 0 0 0 0 0 0 -7.1328 -0.3738 0.0890 H 0 0 0 0 0 0 -6.9665 -1.0888 1.6736 H 0 0 0 0 0 0 -7.4885 -6.2325 2.0219 H 0 0 0 0 0 0 -8.5793 -7.0912 0.9455 H 0 0 0 0 0 0 -6.9869 -6.6418 0.3845 H 0 0 0 0 0 0 -10.2188 -3.8031 0.9421 H 0 0 0 0 0 0 -10.3679 -5.5116 1.2618 H 0 0 0 0 0 0 -9.4446 -4.5009 2.3605 H 0 0 0 0 0 0 -7.9394 -5.3370 -1.6318 H 0 0 0 0 0 0 -9.5086 -5.9238 -1.1254 H 0 0 0 0 0 0 -9.2676 -4.2109 -1.3878 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 10 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 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 17 2 0 0 0 13 14 1 0 0 0 14 30 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 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 25 1 0 0 0 21 22 2 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 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 29 1 0 0 0 27 31 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 32 1 0 0 0 31 33 1 0 0 0 31 34 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 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC00643909 > 2_R_10_4_1_3 > 27_R_31_26_29_28 > 14.5098 > 9.43622e-05 > 1 > 2_R_10_4_1_3 > 27_R_31_26_29_28 $$$$ ZINC00762288 3D Structure written by MMmdl. 62 67 0 0 1 0 999 V2000 -4.5547 3.5836 -3.5065 C 0 0 0 0 0 0 -4.5741 5.0815 -3.6200 C 0 0 0 0 0 0 -4.2024 6.0306 -2.6960 C 0 0 0 0 0 0 -4.4535 7.3236 -3.2659 C 0 0 0 0 0 0 -4.3146 8.6654 -2.8333 C 0 0 0 0 0 0 -4.6316 9.7591 -3.6624 C 0 0 0 0 0 0 -5.1035 9.5131 -4.9737 C 0 0 0 0 0 0 -5.2548 8.1927 -5.4340 C 0 0 0 0 0 0 -4.9375 7.1113 -4.5885 C 0 0 0 0 0 0 -4.9909 5.7331 -4.7849 N 0 0 0 0 0 0 -5.4178 5.0768 -6.0154 C 0 0 0 0 0 0 -4.2697 4.3379 -6.6852 C 0 0 0 0 0 0 -4.4147 2.9691 -7.0348 C 0 0 0 0 0 0 -3.3520 2.2616 -7.6420 C 0 0 0 0 0 0 -2.1576 2.9569 -7.8863 C 0 0 0 0 0 0 -2.0136 4.2876 -7.5537 C 0 0 0 0 0 0 -3.0533 5.0137 -6.9529 C 0 0 0 0 0 0 -0.7695 4.7094 -7.8936 O 0 0 0 0 0 0 -0.1262 3.5936 -8.4539 C 0 0 0 0 0 0 -1.0089 2.5008 -8.4462 O 0 0 0 0 0 0 -4.4520 11.0143 -3.1263 O 0 0 0 0 0 0 -4.7774 12.1406 -3.9272 C 0 0 0 0 0 0 -3.6510 5.8547 -1.3251 C 0 0 0 0 0 0 -3.9082 6.6094 -0.3909 O 0 0 0 0 0 0 -2.7876 4.8437 -1.2185 N 0 0 0 0 0 0 -2.0529 4.5030 -0.0134 C 0 0 0 0 0 0 -1.2969 3.1943 -0.1909 C 0 0 0 0 0 0 -1.7368 2.0654 0.5335 C 0 0 0 0 0 0 -1.0928 0.8237 0.3881 C 0 0 0 0 0 0 -0.0024 0.6971 -0.4897 C 0 0 0 0 0 0 0.4491 1.8125 -1.2228 C 0 0 0 0 0 0 -0.1921 3.0723 -1.0778 C 0 0 0 0 0 0 0.2931 4.1719 -1.8275 C 0 0 0 0 0 0 1.3830 4.0191 -2.7055 C 0 0 0 0 0 0 2.0076 2.7669 -2.8442 C 0 0 0 0 0 0 1.5420 1.6661 -2.1023 C 0 0 0 0 0 0 -5.3984 3.1295 -4.0248 H 0 0 0 0 0 0 -3.6389 3.1745 -3.9348 H 0 0 0 0 0 0 -4.6181 3.2587 -2.4681 H 0 0 0 0 0 0 -3.9558 8.8573 -1.8326 H 0 0 0 0 0 0 -5.3551 10.3209 -5.6442 H 0 0 0 0 0 0 -5.6126 8.0207 -6.4361 H 0 0 0 0 0 0 -6.2397 4.3988 -5.7843 H 0 0 0 0 0 0 -5.8166 5.8117 -6.7133 H 0 0 0 0 0 0 -5.3422 2.4531 -6.8333 H 0 0 0 0 0 0 -3.4498 1.2199 -7.9089 H 0 0 0 0 0 0 -2.9180 6.0538 -6.6942 H 0 0 0 0 0 0 0.1691 3.8186 -9.4794 H 0 0 0 0 0 0 0.7608 3.3511 -7.8676 H 0 0 0 0 0 0 -4.5896 13.0516 -3.3592 H 0 0 0 0 0 0 -4.1621 12.1806 -4.8270 H 0 0 0 0 0 0 -5.8315 12.1387 -4.2080 H 0 0 0 0 0 0 -2.6006 4.2978 -2.0446 H 0 0 0 0 0 0 -2.7471 4.4294 0.8259 H 0 0 0 0 0 0 -1.3559 5.3039 0.2384 H 0 0 0 0 0 0 -2.5789 2.1453 1.2060 H 0 0 0 0 0 0 -1.4374 -0.0335 0.9483 H 0 0 0 0 0 0 0.4854 -0.2607 -0.5974 H 0 0 0 0 0 0 -0.1558 5.1501 -1.7451 H 0 0 0 0 0 0 1.7409 4.8667 -3.2721 H 0 0 0 0 0 0 2.8450 2.6508 -3.5168 H 0 0 0 0 0 0 2.0285 0.7079 -2.2123 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 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 40 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 20 1 0 0 0 15 16 2 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 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 21 22 1 0 0 0 22 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 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 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 36 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC00762288 > 18.0512 > 6.74185e-05 > 1 $$$$ ZINC00762708 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 8.2924 7.5497 -4.5109 C 0 0 0 0 0 0 7.2009 6.9686 -3.6616 C 0 0 0 0 0 0 6.0529 6.3167 -4.0439 C 0 0 0 0 0 0 5.3777 5.8772 -2.8596 C 0 0 0 0 0 0 4.1969 5.1472 -2.5806 C 0 0 0 0 0 0 3.7734 4.8818 -1.2635 C 0 0 0 0 0 0 4.5522 5.3576 -0.1811 C 0 0 0 0 0 0 5.7324 6.0831 -0.4252 C 0 0 0 0 0 0 6.1398 6.3387 -1.7489 C 0 0 0 0 0 0 7.2448 7.0103 -2.2660 N 0 0 0 0 0 0 8.2914 7.6413 -1.4719 C 0 0 0 0 0 0 9.5491 6.7893 -1.3940 C 0 0 0 0 0 0 9.4776 5.4405 -0.9823 C 0 0 0 0 0 0 10.6458 4.6573 -0.9108 C 0 0 0 0 0 0 11.8925 5.2190 -1.2465 C 0 0 0 0 0 0 11.9702 6.5646 -1.6536 C 0 0 0 0 0 0 10.8019 7.3481 -1.7262 C 0 0 0 0 0 0 2.6075 4.1631 -1.1247 O 0 0 0 0 0 0 2.1495 3.8567 0.1869 C 0 0 0 0 0 0 0.8693 3.0399 0.1727 C 0 0 0 0 0 0 0.5616 2.2066 -0.9242 C 0 0 0 0 0 0 -0.6182 1.4369 -0.9222 C 0 0 0 0 0 0 -1.4935 1.4921 0.1797 C 0 0 0 0 0 0 -1.1871 2.3156 1.2803 C 0 0 0 0 0 0 -0.0069 3.0854 1.2777 C 0 0 0 0 0 0 5.5440 6.0129 -5.4117 C 0 0 0 0 0 0 5.3167 4.8533 -5.7578 O 0 0 0 0 0 0 5.3484 7.0677 -6.2353 N 0 0 0 0 0 0 5.2273 8.4664 -5.8164 C 0 0 0 0 0 0 4.3629 9.1361 -6.8835 C 0 0 0 0 0 0 4.6947 8.3604 -8.1506 C 0 0 0 0 0 0 5.0060 6.9377 -7.6570 C 0 0 1 0 0 0 4.0893 6.3472 -7.7127 H 0 0 0 0 0 0 6.1042 6.2246 -8.4783 C 0 0 0 0 0 0 7.3382 6.9141 -8.3798 O 0 0 0 0 0 0 9.2603 7.1256 -4.2439 H 0 0 0 0 0 0 8.1353 7.3404 -5.5693 H 0 0 0 0 0 0 8.3498 8.6313 -4.3910 H 0 0 0 0 0 0 3.6045 4.7753 -3.4033 H 0 0 0 0 0 0 4.2678 5.1758 0.8442 H 0 0 0 0 0 0 6.3246 6.4334 0.4050 H 0 0 0 0 0 0 8.5143 8.6183 -1.9014 H 0 0 0 0 0 0 7.9245 7.8298 -0.4633 H 0 0 0 0 0 0 8.5252 4.9984 -0.7271 H 0 0 0 0 0 0 10.5837 3.6243 -0.6005 H 0 0 0 0 0 0 12.7881 4.6172 -1.1924 H 0 0 0 0 0 0 12.9267 6.9957 -1.9111 H 0 0 0 0 0 0 10.8733 8.3791 -2.0407 H 0 0 0 0 0 0 1.9685 4.7811 0.7378 H 0 0 0 0 0 0 2.9060 3.2830 0.7243 H 0 0 0 0 0 0 1.2319 2.1589 -1.7708 H 0 0 0 0 0 0 -0.8496 0.8041 -1.7667 H 0 0 0 0 0 0 -2.3984 0.9016 0.1808 H 0 0 0 0 0 0 -1.8569 2.3563 2.1270 H 0 0 0 0 0 0 0.2238 3.7127 2.1262 H 0 0 0 0 0 0 4.7835 8.5760 -4.8254 H 0 0 0 0 0 0 6.2186 8.9189 -5.7989 H 0 0 0 0 0 0 4.5580 10.2050 -6.9772 H 0 0 0 0 0 0 3.3076 9.0077 -6.6378 H 0 0 0 0 0 0 5.5733 8.8057 -8.6197 H 0 0 0 0 0 0 3.8872 8.3833 -8.8828 H 0 0 0 0 0 0 6.2398 5.1942 -8.1467 H 0 0 0 0 0 0 5.8081 6.1727 -9.5269 H 0 0 0 0 0 0 7.9976 6.4193 -8.8437 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 27 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 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC00762708 > 32_S_28_34_31_33 > 48.3072 > 9.62493e-05 > 1 > 32_S_28_34_31_33 $$$$ ZINC00763489 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -5.5915 2.5185 1.5834 C 0 0 0 0 0 0 -5.5087 1.0217 1.5206 C 0 0 0 0 0 0 -6.5251 0.0967 1.5148 C 0 0 0 0 0 0 -5.9301 -1.2134 1.4642 C 0 0 0 0 0 0 -6.3977 -2.5532 1.4602 C 0 0 0 0 0 0 -5.5105 -3.6423 1.3854 C 0 0 0 0 0 0 -4.1222 -3.4253 1.3160 C 0 0 0 0 0 0 -3.6256 -2.1106 1.3301 C 0 0 0 0 0 0 -4.5175 -1.0228 1.4091 C 0 0 0 0 0 0 -4.2879 0.3476 1.4526 N 0 0 0 0 0 0 -2.9724 0.9689 1.4314 C 0 0 0 0 0 0 -2.4870 1.2121 -0.0049 C 0 0 0 0 0 0 -1.1135 1.8527 -0.0368 C 0 0 0 0 0 0 0.0424 1.0510 -0.1170 C 0 0 0 0 0 0 1.3163 1.6501 -0.1396 C 0 0 0 0 0 0 1.4581 3.0506 -0.0819 C 0 0 0 0 0 0 0.2919 3.8519 -0.0001 C 0 0 0 0 0 0 -0.9837 3.2547 0.0224 C 0 0 0 0 0 0 2.7424 3.5485 -0.1089 O 0 0 0 0 0 0 2.9158 4.9566 -0.0527 C 0 0 0 0 0 0 -6.0141 -4.9070 1.3815 O 0 0 0 0 0 0 -7.9921 0.3457 1.6035 C 0 0 0 0 0 0 -8.4635 1.2744 2.2557 O 0 0 0 0 0 0 -8.7447 -0.4661 0.8536 N 0 0 0 0 0 0 -10.1958 -0.4023 0.7327 C 0 0 1 0 0 0 -10.6195 -0.0044 1.6578 H 0 0 0 0 0 0 -10.5756 0.5541 -0.4161 C 0 0 0 0 0 0 -12.0218 0.3630 -0.8785 C 0 0 0 0 0 0 -12.2501 -1.0670 -1.3774 C 0 0 0 0 0 0 -11.7517 -2.1179 -0.3993 C 0 0 0 0 0 0 -10.7851 -1.8071 0.5922 C 0 0 0 0 0 0 -10.3731 -2.8170 1.4910 C 0 0 0 0 0 0 -10.8871 -4.1230 1.3907 C 0 0 0 0 0 0 -11.8304 -4.4305 0.3943 C 0 0 0 0 0 0 -12.2632 -3.4294 -0.4947 C 0 0 0 0 0 0 -4.8912 2.9873 0.8927 H 0 0 0 0 0 0 -6.5863 2.8775 1.3203 H 0 0 0 0 0 0 -5.3685 2.8740 2.5894 H 0 0 0 0 0 0 -7.4537 -2.7608 1.5225 H 0 0 0 0 0 0 -3.4319 -4.2547 1.2582 H 0 0 0 0 0 0 -2.5621 -1.9364 1.2855 H 0 0 0 0 0 0 -2.2714 0.3255 1.9641 H 0 0 0 0 0 0 -3.0034 1.9033 1.9920 H 0 0 0 0 0 0 -3.1912 1.8514 -0.5385 H 0 0 0 0 0 0 -2.4565 0.2707 -0.5552 H 0 0 0 0 0 0 -0.0403 -0.0252 -0.1610 H 0 0 0 0 0 0 2.1986 1.0301 -0.2016 H 0 0 0 0 0 0 0.3484 4.9283 0.0470 H 0 0 0 0 0 0 -1.8627 3.8795 0.0870 H 0 0 0 0 0 0 3.9801 5.1893 -0.0838 H 0 0 0 0 0 0 2.4456 5.4503 -0.9042 H 0 0 0 0 0 0 2.5149 5.3709 0.8733 H 0 0 0 0 0 0 -5.3581 -5.5864 1.3432 H 0 0 0 0 0 0 -8.2770 -1.1830 0.3222 H 0 0 0 0 0 0 -10.4008 1.5875 -0.1133 H 0 0 0 0 0 0 -9.9248 0.3729 -1.2728 H 0 0 0 0 0 0 -12.2711 1.0782 -1.6627 H 0 0 0 0 0 0 -12.6932 0.5690 -0.0437 H 0 0 0 0 0 0 -11.7313 -1.2165 -2.3252 H 0 0 0 0 0 0 -13.3117 -1.2229 -1.5739 H 0 0 0 0 0 0 -9.6623 -2.5907 2.2725 H 0 0 0 0 0 0 -10.5588 -4.8872 2.0804 H 0 0 0 0 0 0 -12.2262 -5.4326 0.3156 H 0 0 0 0 0 0 -12.9931 -3.6738 -1.2529 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 21 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 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 64 1 0 0 0 M END > ZINC00763489 > 25_S_24_31_27_26 > -2.15815 > 8.71647e-05 > 1 > 25_S_24_31_27_26 $$$$ ZINC00763754 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 5.3590 -4.4696 2.9732 C 0 0 0 0 0 0 5.6656 -5.2467 1.7268 C 0 0 0 0 0 0 6.0029 -4.7874 0.4769 C 0 0 0 0 0 0 6.2091 -5.9285 -0.3724 C 0 0 0 0 0 0 6.5918 -6.1375 -1.7223 C 0 0 0 0 0 0 6.6818 -7.4305 -2.2682 C 0 0 0 0 0 0 6.3993 -8.5577 -1.4751 C 0 0 0 0 0 0 6.0326 -8.3846 -0.1291 C 0 0 0 0 0 0 5.9437 -7.0871 0.4159 C 0 0 0 0 0 0 5.6178 -6.6426 1.6940 N 0 0 0 0 0 0 5.2805 -7.5021 2.8214 C 0 0 0 0 0 0 3.7794 -7.5674 3.0539 C 0 0 0 0 0 0 2.9127 -8.0011 2.0151 C 0 0 0 0 0 0 1.5149 -8.0636 2.2167 C 0 0 0 0 0 0 1.0180 -7.6862 3.4736 C 0 0 0 0 0 0 1.8552 -7.2683 4.4868 C 0 0 0 0 0 0 3.2462 -7.1980 4.3130 C 0 0 0 0 0 0 1.1215 -6.9651 5.5872 O 0 0 0 0 0 0 -0.2168 -7.2035 5.2333 C 0 0 0 0 0 0 -0.2681 -7.6587 3.9054 O 0 0 0 0 0 0 7.0448 -7.5750 -3.5723 O 0 0 0 0 0 0 6.1852 -3.3813 0.0259 C 0 0 0 0 0 0 6.7087 -2.5218 0.7307 O 0 0 0 0 0 0 5.6570 -3.1179 -1.1766 N 0 0 0 0 0 0 5.6618 -1.8216 -1.8491 C 0 0 1 0 0 0 6.3991 -1.1662 -1.3794 H 0 0 0 0 0 0 6.0905 -2.0167 -3.3104 C 0 0 0 0 0 0 4.2802 -1.1437 -1.7505 C 0 0 0 0 0 0 3.8423 -0.8207 -0.3113 C 0 0 0 0 0 0 2.5190 -0.0815 -0.2754 C 0 0 0 0 0 0 1.3076 -0.8016 -0.2142 C 0 0 0 0 0 0 0.0779 -0.1154 -0.1864 C 0 0 0 0 0 0 0.0553 1.2924 -0.2206 C 0 0 0 0 0 0 1.2632 2.0139 -0.2830 C 0 0 0 0 0 0 2.4934 1.3283 -0.3108 C 0 0 0 0 0 0 4.3604 -4.7016 3.3426 H 0 0 0 0 0 0 6.0770 -4.6963 3.7611 H 0 0 0 0 0 0 5.3940 -3.3942 2.8015 H 0 0 0 0 0 0 6.8310 -5.2940 -2.3517 H 0 0 0 0 0 0 6.4648 -9.5557 -1.8846 H 0 0 0 0 0 0 5.8207 -9.2482 0.4812 H 0 0 0 0 0 0 5.6620 -8.5075 2.6453 H 0 0 0 0 0 0 5.7944 -7.1356 3.7105 H 0 0 0 0 0 0 3.3187 -8.2815 1.0541 H 0 0 0 0 0 0 0.8480 -8.3878 1.4319 H 0 0 0 0 0 0 3.8802 -6.8653 5.1213 H 0 0 0 0 0 0 -0.6416 -7.9586 5.8956 H 0 0 0 0 0 0 -0.7893 -6.2796 5.3252 H 0 0 0 0 0 0 7.1177 -8.4731 -3.8582 H 0 0 0 0 0 0 5.2031 -3.8867 -1.6447 H 0 0 0 0 0 0 5.3926 -2.6540 -3.8546 H 0 0 0 0 0 0 6.1414 -1.0611 -3.8336 H 0 0 0 0 0 0 7.0793 -2.4730 -3.3730 H 0 0 0 0 0 0 3.5233 -1.7672 -2.2282 H 0 0 0 0 0 0 4.3051 -0.2132 -2.3195 H 0 0 0 0 0 0 4.6049 -0.2203 0.1869 H 0 0 0 0 0 0 3.7478 -1.7345 0.2761 H 0 0 0 0 0 0 1.3178 -1.8818 -0.1884 H 0 0 0 0 0 0 -0.8482 -0.6696 -0.1384 H 0 0 0 0 0 0 -0.8880 1.8185 -0.1988 H 0 0 0 0 0 0 1.2467 3.0937 -0.3091 H 0 0 0 0 0 0 3.4164 1.8880 -0.3594 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00763754 > 25_S_24_28_27_26 > 12.2898 > 0.000118872 > 1 > 25_S_24_28_27_26 $$$$ ZINC00763756 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 5.3474 -4.4797 3.0133 C 0 0 0 0 0 0 5.6549 -5.2908 1.7891 C 0 0 0 0 0 0 6.0067 -4.8667 0.5308 C 0 0 0 0 0 0 6.2072 -6.0308 -0.2880 C 0 0 0 0 0 0 6.5988 -6.2772 -1.6285 C 0 0 0 0 0 0 6.6845 -7.5790 -2.1583 C 0 0 0 0 0 0 6.3776 -8.6826 -1.3274 C 0 0 0 0 0 0 6.0011 -8.4740 0.0114 C 0 0 0 0 0 0 5.9224 -7.1651 0.5256 C 0 0 0 0 0 0 5.5912 -6.6864 1.7899 N 0 0 0 0 0 0 5.2345 -7.5146 2.9344 C 0 0 0 0 0 0 3.7308 -7.5560 3.1554 C 0 0 0 0 0 0 2.8683 -8.0095 2.1216 C 0 0 0 0 0 0 1.4682 -8.0501 2.3121 C 0 0 0 0 0 0 0.9647 -7.6308 3.5530 C 0 0 0 0 0 0 1.7977 -7.1933 4.5614 C 0 0 0 0 0 0 3.1910 -7.1442 4.3984 C 0 0 0 0 0 0 1.0580 -6.8500 5.6458 O 0 0 0 0 0 0 -0.2799 -7.0833 5.2867 C 0 0 0 0 0 0 -0.3248 -7.5760 3.9720 O 0 0 0 0 0 0 7.0682 -7.6826 -3.4760 O 0 0 0 0 0 0 7.1953 -8.9806 -4.0383 C 0 0 0 0 0 0 6.2068 -3.4746 0.0459 C 0 0 0 0 0 0 6.7406 -2.6045 0.7297 O 0 0 0 0 0 0 5.6824 -3.2349 -1.1632 N 0 0 0 0 0 0 5.7014 -1.9552 -1.8667 C 0 0 1 0 0 0 6.4438 -1.2957 -1.4110 H 0 0 0 0 0 0 6.1316 -2.1895 -3.3218 C 0 0 0 0 0 0 4.3262 -1.2621 -1.7880 C 0 0 0 0 0 0 3.8880 -0.9006 -0.3580 C 0 0 0 0 0 0 2.5711 -0.1493 -0.3431 C 0 0 0 0 0 0 1.3535 -0.8572 -0.2654 C 0 0 0 0 0 0 0.1297 -0.1600 -0.2572 C 0 0 0 0 0 0 0.1193 1.2466 -0.3276 C 0 0 0 0 0 0 1.3335 1.9558 -0.4065 C 0 0 0 0 0 0 2.5577 1.2593 -0.4147 C 0 0 0 0 0 0 4.3400 -4.6847 3.3746 H 0 0 0 0 0 0 6.0509 -4.7015 3.8155 H 0 0 0 0 0 0 5.4051 -3.4094 2.8177 H 0 0 0 0 0 0 6.8522 -5.4495 -2.2726 H 0 0 0 0 0 0 6.4291 -9.6975 -1.6924 H 0 0 0 0 0 0 5.7747 -9.3211 0.6393 H 0 0 0 0 0 0 5.6048 -8.5285 2.7851 H 0 0 0 0 0 0 5.7457 -7.1335 3.8189 H 0 0 0 0 0 0 3.2796 -8.3223 1.1729 H 0 0 0 0 0 0 0.8046 -8.3893 1.5308 H 0 0 0 0 0 0 3.8218 -6.7956 5.2025 H 0 0 0 0 0 0 -0.7190 -7.8144 5.9665 H 0 0 0 0 0 0 -0.8424 -6.1509 5.3470 H 0 0 0 0 0 0 7.9438 -9.5725 -3.5099 H 0 0 0 0 0 0 6.2428 -9.5121 -4.0330 H 0 0 0 0 0 0 7.5175 -8.8930 -5.0759 H 0 0 0 0 0 0 5.2169 -4.0089 -1.6105 H 0 0 0 0 0 0 6.1928 -1.2473 -3.8676 H 0 0 0 0 0 0 7.1163 -2.6564 -3.3709 H 0 0 0 0 0 0 5.4289 -2.8331 -3.8523 H 0 0 0 0 0 0 3.5644 -1.8897 -2.2524 H 0 0 0 0 0 0 4.3611 -0.3457 -2.3791 H 0 0 0 0 0 0 4.6547 -0.2948 0.1274 H 0 0 0 0 0 0 3.7843 -1.7990 0.2511 H 0 0 0 0 0 0 1.3543 -1.9364 -0.2118 H 0 0 0 0 0 0 -0.8012 -0.7048 -0.1964 H 0 0 0 0 0 0 -0.8195 1.7812 -0.3207 H 0 0 0 0 0 0 1.3263 3.0348 -0.4603 H 0 0 0 0 0 0 3.4856 1.8095 -0.4762 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 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 40 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 20 1 0 0 0 15 16 2 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 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 21 22 1 0 0 0 22 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 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 35 64 1 0 0 0 36 65 1 0 0 0 M END > ZINC00763756 > 26_S_25_29_28_27 > 18.6561 > 4.49492e-05 > 1 > 26_S_25_29_28_27 $$$$ ZINC00834464 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -1.5203 1.6417 -1.6703 C 0 0 0 0 0 0 -0.1568 1.1168 -1.2339 C 0 0 0 0 0 0 0.7995 1.8899 -1.2333 O 0 0 0 0 0 0 -0.0577 -0.3141 -0.8299 C 0 0 0 0 0 0 -1.1757 -1.1772 -0.8499 C 0 0 0 0 0 0 -1.0420 -2.5261 -0.4662 C 0 0 0 0 0 0 -2.1695 -3.3725 -0.5007 C 0 0 0 0 0 0 -2.0726 -4.7283 -0.1348 C 0 0 0 0 0 0 -0.8147 -5.2354 0.2702 C 0 0 0 0 0 0 0.3142 -4.3949 0.3087 C 0 0 0 0 0 0 0.2164 -3.0312 -0.0522 C 0 0 0 0 0 0 1.3456 -2.1714 -0.0170 C 0 0 0 0 0 0 1.1901 -0.8261 -0.4130 C 0 0 0 0 0 0 2.6797 -2.6205 0.4173 C 0 0 0 0 0 0 2.9320 -2.9290 1.7718 C 0 0 0 0 0 0 4.2094 -3.3531 2.1872 C 0 0 0 0 0 0 5.2516 -3.4690 1.2482 C 0 0 0 0 0 0 5.0133 -3.1581 -0.1038 C 0 0 0 0 0 0 3.7339 -2.7345 -0.5140 C 0 0 0 0 0 0 -3.2284 -5.4752 -0.2018 O 0 0 0 0 0 0 -3.1635 -6.8538 0.1431 C 0 0 0 0 0 0 -4.5090 -7.5403 -0.0073 C 0 0 0 0 0 0 -4.8553 -8.6085 0.8436 C 0 0 0 0 0 0 -6.0900 -9.2632 0.6843 C 0 0 0 0 0 0 -6.9825 -8.8506 -0.3234 C 0 0 0 0 0 0 -6.6572 -7.7766 -1.1848 C 0 0 0 0 0 0 -5.4027 -7.1386 -1.0224 C 0 0 0 0 0 0 -7.6412 -7.3374 -2.2793 C 0 0 0 0 0 0 -9.0373 -7.0174 -1.6968 C 0 0 0 0 0 0 -10.0937 -6.8113 -2.7966 C 0 0 0 0 0 0 -10.1356 -7.9553 -3.6410 O 0 0 0 0 0 0 -8.9144 -8.1463 -4.3469 C 0 0 0 0 0 0 -7.7758 -8.4353 -3.3537 C 0 0 0 0 0 0 -7.1922 -6.1617 -2.9303 O 0 0 0 0 0 0 -2.2438 1.5370 -0.8624 H 0 0 0 0 0 0 -1.4482 2.6972 -1.9319 H 0 0 0 0 0 0 -1.8758 1.0953 -2.5432 H 0 0 0 0 0 0 -2.1456 -0.8198 -1.1624 H 0 0 0 0 0 0 -3.1279 -2.9859 -0.8143 H 0 0 0 0 0 0 -0.6843 -6.2675 0.5560 H 0 0 0 0 0 0 1.2594 -4.8172 0.6156 H 0 0 0 0 0 0 2.0526 -0.1736 -0.3874 H 0 0 0 0 0 0 2.1362 -2.8378 2.4971 H 0 0 0 0 0 0 4.3893 -3.5865 3.2265 H 0 0 0 0 0 0 6.2328 -3.7925 1.5647 H 0 0 0 0 0 0 5.8112 -3.2425 -0.8273 H 0 0 0 0 0 0 3.5573 -2.4966 -1.5532 H 0 0 0 0 0 0 -2.4506 -7.3702 -0.5017 H 0 0 0 0 0 0 -2.8256 -6.9591 1.1754 H 0 0 0 0 0 0 -4.1734 -8.9322 1.6165 H 0 0 0 0 0 0 -6.3521 -10.0861 1.3336 H 0 0 0 0 0 0 -7.9195 -9.3763 -0.4334 H 0 0 0 0 0 0 -5.0999 -6.3369 -1.6798 H 0 0 0 0 0 0 -9.3875 -7.8411 -1.0764 H 0 0 0 0 0 0 -8.9939 -6.1470 -1.0416 H 0 0 0 0 0 0 -9.8858 -5.9144 -3.3825 H 0 0 0 0 0 0 -11.0769 -6.6717 -2.3469 H 0 0 0 0 0 0 -8.6890 -7.2713 -4.9589 H 0 0 0 0 0 0 -9.0321 -8.9860 -5.0318 H 0 0 0 0 0 0 -6.8324 -8.5644 -3.8855 H 0 0 0 0 0 0 -7.9887 -9.3925 -2.8777 H 0 0 0 0 0 0 -7.0372 -5.5068 -2.2666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 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 7 39 1 0 0 0 8 9 1 0 0 0 8 20 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 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC00834464 > 26.1982 > 9.24511e-05 > 1 $$$$ ZINC01144590 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.5416 2.5192 -0.6097 C 0 0 0 0 0 0 -0.5686 3.0503 0.8276 C 0 0 0 0 0 0 -0.8853 1.9697 1.8214 C 0 0 0 0 0 0 -2.1740 1.3708 2.0564 C 0 0 0 0 0 0 -3.4711 1.5703 1.5309 C 0 0 0 0 0 0 -4.5763 0.8053 1.9565 C 0 0 0 0 0 0 -4.3863 -0.1981 2.9393 C 0 0 0 0 0 0 -3.1076 -0.4245 3.4815 C 0 0 0 0 0 0 -2.0243 0.3534 3.0421 C 0 0 0 0 0 0 -0.6900 0.3612 3.3793 N 0 0 0 0 0 0 -0.2154 -0.2649 4.0126 H 0 0 0 0 0 0 -0.0102 1.3344 2.6708 C 0 0 0 0 0 0 1.4155 1.5164 2.9042 C 0 0 0 0 0 0 2.2946 0.5338 2.6875 N 0 0 0 0 0 0 3.5187 1.0365 3.0606 N 0 0 0 0 0 0 3.2752 2.2714 3.5064 C 0 0 0 0 0 0 1.9744 2.6175 3.4486 N 0 0 0 0 0 0 1.3380 3.8468 3.8991 C 0 0 0 0 0 0 0.9215 3.7685 5.3534 C 0 0 0 0 0 0 1.4645 4.5043 6.3348 C 0 0 0 0 0 0 4.5112 3.3558 4.1373 S 0 0 0 0 0 0 5.9568 2.2662 3.9249 C 0 0 0 0 0 0 7.2752 2.8886 4.3947 C 0 0 0 0 0 0 7.2867 4.0224 4.8741 O 0 0 0 0 0 0 8.4628 2.0544 4.2326 C 0 0 0 0 0 0 8.4750 0.7852 3.6982 C 0 0 0 0 0 0 9.7741 0.3037 3.7026 N 0 0 0 0 0 0 10.0386 -0.6083 3.3586 H 0 0 0 0 0 0 10.6371 1.2375 4.2352 C 0 0 0 0 0 0 9.8285 2.3607 4.5804 C 0 0 0 0 0 0 10.4900 3.4726 5.1559 C 0 0 0 0 0 0 11.8829 3.4659 5.3759 C 0 0 0 0 0 0 12.6524 2.3409 5.0238 C 0 0 0 0 0 0 12.0261 1.2194 4.4498 C 0 0 0 0 0 0 -5.7875 1.0960 1.3705 O 0 0 0 0 0 0 -6.9230 0.3391 1.7634 C 0 0 0 0 0 0 -0.3093 3.3163 -1.3164 H 0 0 0 0 0 0 0.2136 1.7409 -0.7269 H 0 0 0 0 0 0 -1.5047 2.0941 -0.8943 H 0 0 0 0 0 0 0.3963 3.5078 1.0450 H 0 0 0 0 0 0 -1.3050 3.8511 0.9040 H 0 0 0 0 0 0 -3.6198 2.3296 0.7791 H 0 0 0 0 0 0 -5.2055 -0.8069 3.2909 H 0 0 0 0 0 0 -2.9656 -1.1913 4.2275 H 0 0 0 0 0 0 2.0201 4.6828 3.7392 H 0 0 0 0 0 0 0.4552 4.0492 3.2951 H 0 0 0 0 0 0 0.1347 3.0660 5.5914 H 0 0 0 0 0 0 1.1272 4.4076 7.3567 H 0 0 0 0 0 0 2.2563 5.2129 6.1349 H 0 0 0 0 0 0 5.7877 1.3451 4.4822 H 0 0 0 0 0 0 6.0475 2.0053 2.8706 H 0 0 0 0 0 0 7.6654 0.1791 3.3123 H 0 0 0 0 0 0 9.9087 4.3416 5.4298 H 0 0 0 0 0 0 12.3611 4.3295 5.8170 H 0 0 0 0 0 0 13.7201 2.3406 5.1943 H 0 0 0 0 0 0 12.6116 0.3547 4.1780 H 0 0 0 0 0 0 -7.1370 0.4638 2.8257 H 0 0 0 0 0 0 -7.7952 0.6856 1.2091 H 0 0 0 0 0 0 -6.7916 -0.7208 1.5417 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 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 42 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 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 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC01144590 > 5.47594 > 0.000112897 > 1 $$$$ ZINC01182837 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 0.1793 1.6984 -0.7485 C 0 0 0 0 0 0 0.2157 0.7928 0.4931 C 0 0 0 0 0 0 -0.5813 1.3172 1.5964 N 0 0 0 0 0 0 -1.7851 0.9083 2.0614 C 0 0 0 0 0 0 -2.1903 1.6001 3.1320 N 0 0 0 0 0 0 -1.2022 2.5199 3.3876 N 0 0 0 0 0 0 -0.2714 2.3088 2.4561 C 0 0 0 0 0 0 1.2437 3.2049 2.3528 S 0 0 0 0 0 0 0.7617 4.6840 3.2944 C 0 0 0 0 0 0 1.8494 5.7667 3.2593 C 0 0 2 0 0 0 2.7985 5.3267 3.5706 H 0 0 0 0 0 0 1.5229 6.9511 4.1879 C 0 0 0 0 0 0 2.5687 7.9613 4.1655 N 0 0 0 0 0 0 3.7269 7.9616 4.9487 C 0 0 0 0 0 0 4.1677 7.0348 5.9170 C 0 0 0 0 0 0 5.3849 7.2421 6.5915 C 0 0 0 0 0 0 6.1642 8.3763 6.2999 C 0 0 0 0 0 0 5.7268 9.3017 5.3331 C 0 0 0 0 0 0 4.5077 9.1132 4.6419 C 0 0 0 0 0 0 3.7957 9.8373 3.6269 C 0 0 0 0 0 0 2.6082 9.0992 3.3530 C 0 0 0 0 0 0 1.6923 9.5523 2.3801 C 0 0 0 0 0 0 1.9424 10.7428 1.6735 C 0 0 0 0 0 0 3.1084 11.4838 1.9379 C 0 0 0 0 0 0 4.0253 11.0320 2.9063 C 0 0 0 0 0 0 1.9928 6.2354 1.9304 O 0 0 0 0 0 0 -2.5829 -0.1844 1.5106 C 0 0 0 0 0 0 -3.0151 -1.2276 2.3550 C 0 0 0 0 0 0 -3.7801 -2.2935 1.8412 C 0 0 0 0 0 0 -4.1286 -2.3280 0.4680 C 0 0 0 0 0 0 -3.7006 -1.2775 -0.3676 C 0 0 0 0 0 0 -2.9370 -0.2114 0.1459 C 0 0 0 0 0 0 -4.8702 -3.3284 -0.1201 O 0 0 0 0 0 0 -5.3391 -4.3867 0.7026 C 0 0 0 0 0 0 0.7649 1.2646 -1.5594 H 0 0 0 0 0 0 -0.8354 1.8453 -1.1164 H 0 0 0 0 0 0 0.5984 2.6828 -0.5364 H 0 0 0 0 0 0 -0.1321 -0.2091 0.2417 H 0 0 0 0 0 0 1.2440 0.6757 0.8379 H 0 0 0 0 0 0 -0.1740 5.0771 2.8941 H 0 0 0 0 0 0 0.5677 4.3843 4.3250 H 0 0 0 0 0 0 0.5760 7.4128 3.9067 H 0 0 0 0 0 0 1.3974 6.6064 5.2147 H 0 0 0 0 0 0 3.5766 6.1615 6.1478 H 0 0 0 0 0 0 5.7207 6.5318 7.3330 H 0 0 0 0 0 0 7.0989 8.5378 6.8170 H 0 0 0 0 0 0 6.3301 10.1697 5.1126 H 0 0 0 0 0 0 0.7970 8.9867 2.1669 H 0 0 0 0 0 0 1.2396 11.0867 0.9284 H 0 0 0 0 0 0 3.3020 12.3986 1.3967 H 0 0 0 0 0 0 4.9201 11.6037 3.1027 H 0 0 0 0 0 0 2.6507 6.9191 1.9330 H 0 0 0 0 0 0 -2.7584 -1.2063 3.4047 H 0 0 0 0 0 0 -4.0886 -3.0708 2.5232 H 0 0 0 0 0 0 -3.9680 -1.2902 -1.4143 H 0 0 0 0 0 0 -2.6335 0.5896 -0.5099 H 0 0 0 0 0 0 -4.5124 -4.9401 1.1500 H 0 0 0 0 0 0 -5.9967 -4.0177 1.4909 H 0 0 0 0 0 0 -5.9134 -5.0866 0.0958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 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 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC01182837 > 10_S_26_9_12_11 > 24.7604 > 8.87956e-05 > 1 > 10_S_26_9_12_11 $$$$ ZINC01194688 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.6169 13.9992 -2.8960 C 0 0 0 0 0 0 -2.8153 13.1307 -1.7914 O 0 0 0 0 0 0 -1.8967 12.1249 -1.5687 C 0 0 0 0 0 0 -0.7240 11.9542 -2.3437 C 0 0 0 0 0 0 0.1603 10.8967 -2.0718 C 0 0 0 0 0 0 -0.1159 10.0002 -1.0256 C 0 0 0 0 0 0 -1.2736 10.1498 -0.2310 C 0 0 0 0 0 0 -2.1640 11.2263 -0.5070 C 0 0 0 0 0 0 -3.3209 11.4018 0.2101 O 0 0 0 0 0 0 -3.2128 12.3672 1.2428 C 0 0 0 0 0 0 -1.4759 9.1435 0.8314 C 0 0 0 0 0 0 -2.4737 9.1298 1.6413 N 0 0 0 0 0 0 -2.5548 8.0803 2.4918 N 0 0 0 0 0 0 -3.6889 7.6883 3.0892 C 0 0 0 0 0 0 -4.6935 8.3916 3.1748 O 0 0 0 0 0 0 -3.7047 6.2659 3.6502 C 0 0 0 0 0 0 -3.9782 4.9960 2.3666 S 0 0 0 0 0 0 -2.5065 5.2146 1.4214 C 0 0 0 0 0 0 -1.3209 5.3946 2.0079 N 0 0 0 0 0 0 -0.4716 5.5245 0.9298 C 0 0 0 0 0 0 0.9209 5.7475 0.8953 C 0 0 0 0 0 0 1.5904 5.8921 -0.3382 C 0 0 0 0 0 0 0.8733 5.8185 -1.5503 C 0 0 0 0 0 0 -0.5182 5.5964 -1.5360 C 0 0 0 0 0 0 -1.1806 5.4521 -0.3017 C 0 0 0 0 0 0 -2.5068 5.2502 0.0668 N 0 0 0 0 0 0 -3.6410 5.1409 -0.8395 C 0 0 0 0 0 0 -3.9498 6.4896 -1.4652 C 0 0 0 0 0 0 -4.4928 7.5235 -0.6745 C 0 0 0 0 0 0 -4.7299 8.7933 -1.2322 C 0 0 0 0 0 0 -4.4344 9.0351 -2.5867 C 0 0 0 0 0 0 -3.9124 8.0006 -3.3868 C 0 0 0 0 0 0 -3.6727 6.7294 -2.8283 C 0 0 0 0 0 0 -3.4447 14.7063 -2.9488 H 0 0 0 0 0 0 -1.6976 14.5764 -2.7890 H 0 0 0 0 0 0 -2.5936 13.4489 -3.8375 H 0 0 0 0 0 0 -0.4822 12.6191 -3.1581 H 0 0 0 0 0 0 1.0494 10.7687 -2.6720 H 0 0 0 0 0 0 0.5704 9.1852 -0.8425 H 0 0 0 0 0 0 -3.0356 13.3655 0.8417 H 0 0 0 0 0 0 -4.1419 12.3933 1.8119 H 0 0 0 0 0 0 -2.4056 12.1192 1.9332 H 0 0 0 0 0 0 -0.7221 8.3589 0.9057 H 0 0 0 0 0 0 -1.7843 7.4230 2.4661 H 0 0 0 0 0 0 -4.5098 6.1914 4.3811 H 0 0 0 0 0 0 -2.7783 6.0636 4.1878 H 0 0 0 0 0 0 1.4694 5.8027 1.8236 H 0 0 0 0 0 0 2.6596 6.0578 -0.3551 H 0 0 0 0 0 0 1.3931 5.9314 -2.4931 H 0 0 0 0 0 0 -1.0735 5.5497 -2.4599 H 0 0 0 0 0 0 -3.4027 4.4060 -1.6090 H 0 0 0 0 0 0 -4.5213 4.7689 -0.3155 H 0 0 0 0 0 0 -4.7142 7.3603 0.3703 H 0 0 0 0 0 0 -5.1212 9.5870 -0.6107 H 0 0 0 0 0 0 -4.6072 10.0162 -3.0050 H 0 0 0 0 0 0 -3.6909 8.1860 -4.4276 H 0 0 0 0 0 0 -3.2669 5.9455 -3.4502 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 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 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 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 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 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01194688 > 8.71987 > 0.00012837 > 1 $$$$ ZINC01194688 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.3042 11.2058 2.9021 C 0 0 0 0 0 0 -4.1605 10.6451 2.2717 O 0 0 0 0 0 0 -3.7048 11.2351 1.1096 C 0 0 0 0 0 0 -4.4479 12.1918 0.3771 C 0 0 0 0 0 0 -3.9383 12.7224 -0.8203 C 0 0 0 0 0 0 -2.6898 12.2967 -1.3060 C 0 0 0 0 0 0 -1.9247 11.3471 -0.5953 C 0 0 0 0 0 0 -2.4359 10.8296 0.6298 C 0 0 0 0 0 0 -1.7384 9.9005 1.3610 O 0 0 0 0 0 0 -1.0233 10.4671 2.4500 C 0 0 0 0 0 0 -0.6452 10.9227 -1.2023 C 0 0 0 0 0 0 0.2291 10.2180 -0.5779 N 0 0 0 0 0 0 1.2852 9.7441 -1.2754 N 0 0 0 0 0 0 2.0839 8.7940 -0.7710 C 0 0 0 0 0 0 2.2352 8.5895 0.4340 O 0 0 0 0 0 0 2.6354 7.7768 -1.7603 C 0 0 0 0 0 0 1.3745 6.5260 -2.1924 S 0 0 0 0 0 0 0.0705 6.6414 -0.9962 C 0 0 0 0 0 0 -1.0319 6.7403 0.9647 C 0 0 0 0 0 0 -1.3954 6.7540 2.3096 C 0 0 0 0 0 0 -2.7438 7.0608 2.5989 C 0 0 0 0 0 0 -3.6743 7.3216 1.5702 C 0 0 0 0 0 0 -3.2958 7.2869 0.2104 C 0 0 0 0 0 0 -1.9594 7.0038 -0.0673 C 0 0 0 0 0 0 -1.2349 6.9189 -1.2628 N 0 0 0 0 0 0 -1.9081 7.1914 -2.5432 C 0 0 0 0 0 0 -3.0329 6.2123 -2.8323 C 0 0 0 0 0 0 -2.8225 4.8226 -2.7012 C 0 0 0 0 0 0 -3.8723 3.9203 -2.9593 C 0 0 0 0 0 0 -5.1344 4.4024 -3.3552 C 0 0 0 0 0 0 -5.3455 5.7870 -3.4983 C 0 0 0 0 0 0 -4.2965 6.6905 -3.2401 C 0 0 0 0 0 0 -5.4657 10.7125 3.8606 H 0 0 0 0 0 0 -5.1719 12.2708 3.0997 H 0 0 0 0 0 0 -6.2029 11.0588 2.3018 H 0 0 0 0 0 0 -5.4177 12.5320 0.7079 H 0 0 0 0 0 0 -4.5124 13.4534 -1.3727 H 0 0 0 0 0 0 -2.3247 12.7118 -2.2352 H 0 0 0 0 0 0 -1.6975 10.8615 3.2109 H 0 0 0 0 0 0 -0.4027 9.7019 2.9155 H 0 0 0 0 0 0 -0.3647 11.2716 2.1189 H 0 0 0 0 0 0 -0.4595 11.2207 -2.2357 H 0 0 0 0 0 0 1.2566 9.8982 -2.2733 H 0 0 0 0 0 0 3.4938 7.2751 -1.3121 H 0 0 0 0 0 0 2.9925 8.2721 -2.6635 H 0 0 0 0 0 0 -0.6855 6.5690 3.1037 H 0 0 0 0 0 0 -3.0710 7.1117 3.6307 H 0 0 0 0 0 0 -4.6961 7.5702 1.8300 H 0 0 0 0 0 0 -4.0128 7.4862 -0.5723 H 0 0 0 0 0 0 -2.2762 8.2183 -2.5183 H 0 0 0 0 0 0 -1.1754 7.1336 -3.3490 H 0 0 0 0 0 0 -1.8554 4.4415 -2.4069 H 0 0 0 0 0 0 -3.7089 2.8562 -2.8621 H 0 0 0 0 0 0 -5.9377 3.7086 -3.5606 H 0 0 0 0 0 0 -6.3117 6.1530 -3.8164 H 0 0 0 0 0 0 -4.4694 7.7498 -3.3660 H 0 0 0 0 0 0 0.1971 6.5102 0.3500 N 0 3 0 0 0 0 1.0952 6.4099 0.8049 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 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 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 18 25 1 0 0 0 18 57 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 19 57 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 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 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC01194688 > 23.1505 > 9.46509e-05 > 1 $$$$ ZINC01209633 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.9721 -1.7974 5.0753 C 0 0 0 0 0 0 0.2956 -2.0558 4.4896 O 0 0 0 0 0 0 0.8512 -3.3091 4.6613 C 0 0 0 0 0 0 0.2323 -4.3562 5.3888 C 0 0 0 0 0 0 0.8659 -5.6066 5.5175 C 0 0 0 0 0 0 2.1228 -5.8242 4.9256 C 0 0 0 0 0 0 2.7476 -4.7929 4.2011 C 0 0 0 0 0 0 2.1108 -3.5365 4.0622 C 0 0 0 0 0 0 2.6654 -2.4354 3.3622 N 0 0 0 0 0 0 3.6639 -2.3814 2.4691 C 0 0 0 0 0 0 4.4197 -3.3184 2.2092 O 0 0 0 0 0 0 3.8664 -1.0136 1.8841 C 0 0 0 0 0 0 2.8066 -0.1537 1.4045 C 0 0 0 0 0 0 3.2890 1.0616 0.9673 C 0 0 0 0 0 0 5.0194 1.1485 1.0940 S 0 0 0 0 0 0 5.1301 -0.4714 1.7385 C 0 0 0 0 0 0 6.3050 -1.0894 2.0413 N 0 0 0 0 0 0 7.5533 -0.6017 2.1340 C 0 0 0 0 0 0 7.8637 0.5788 1.9849 O 0 0 0 0 0 0 8.6384 -1.6264 2.4754 C 0 0 0 0 0 0 8.0351 -2.8984 2.7089 O 0 0 0 0 0 0 8.8491 -3.9653 3.0122 C 0 0 0 0 0 0 10.2571 -3.8828 3.1510 C 0 0 0 0 0 0 11.0090 -5.0323 3.4652 C 0 0 0 0 0 0 10.3662 -6.2718 3.6437 C 0 0 0 0 0 0 8.9683 -6.3610 3.5075 C 0 0 0 0 0 0 8.2174 -5.2118 3.1937 C 0 0 0 0 0 0 2.5474 2.2564 0.4496 C 0 0 0 0 0 0 1.2038 2.4916 1.1506 C 0 0 0 0 0 0 0.0756 1.5883 0.6255 C 0 0 0 0 0 0 0.5028 0.1476 0.2925 C 0 0 0 0 0 0 1.3379 -0.5366 1.3860 C 0 0 0 0 0 0 -1.2702 -0.7735 4.8498 H 0 0 0 0 0 0 -1.7399 -2.4597 4.6732 H 0 0 0 0 0 0 -0.9381 -1.8987 6.1610 H 0 0 0 0 0 0 -0.7297 -4.2271 5.8597 H 0 0 0 0 0 0 0.3880 -6.3998 6.0742 H 0 0 0 0 0 0 2.6122 -6.7821 5.0282 H 0 0 0 0 0 0 3.7168 -4.9890 3.7685 H 0 0 0 0 0 0 2.1592 -1.5724 3.4903 H 0 0 0 0 0 0 6.2477 -2.0858 2.2269 H 0 0 0 0 0 0 9.3414 -1.6786 1.6429 H 0 0 0 0 0 0 9.1730 -1.2847 3.3628 H 0 0 0 0 0 0 10.7853 -2.9505 3.0222 H 0 0 0 0 0 0 12.0819 -4.9619 3.5693 H 0 0 0 0 0 0 10.9443 -7.1525 3.8841 H 0 0 0 0 0 0 8.4700 -7.3099 3.6423 H 0 0 0 0 0 0 7.1442 -5.2839 3.0880 H 0 0 0 0 0 0 3.1678 3.1412 0.5992 H 0 0 0 0 0 0 2.4104 2.1758 -0.6293 H 0 0 0 0 0 0 0.9002 3.5293 1.0075 H 0 0 0 0 0 0 1.3285 2.3665 2.2273 H 0 0 0 0 0 0 -0.3499 2.0335 -0.2749 H 0 0 0 0 0 0 -0.7318 1.5739 1.3586 H 0 0 0 0 0 0 -0.4062 -0.4337 0.1329 H 0 0 0 0 0 0 1.0389 0.1099 -0.6571 H 0 0 0 0 0 0 0.8828 -0.3493 2.3591 H 0 0 0 0 0 0 1.2444 -1.6096 1.2153 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 16 2 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 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 21 1 0 0 0 20 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 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 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 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 > ZINC01209633 > 22.8216 > 4.89427e-05 > 1 $$$$ ZINC01216753 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.3628 1.4900 -0.1220 C 0 0 0 0 0 0 0.2733 -0.0414 -0.1884 C 0 0 1 0 0 0 1.0651 -0.3945 -0.8513 H 0 0 0 0 0 0 0.5202 -0.6864 1.1922 C 0 0 0 0 0 0 0.5056 -2.2266 1.1351 C 0 0 0 0 0 0 -0.6575 -2.7665 0.3386 C 0 0 0 0 0 0 -1.3477 -1.9520 -0.5197 C 0 0 0 0 0 0 -2.6578 -2.7856 -1.2925 S 0 0 0 0 0 0 -2.2947 -4.2753 -0.4417 C 0 0 0 0 0 0 -1.1815 -4.1089 0.3642 C 0 0 0 0 0 0 -0.6211 -5.2252 1.1934 C 0 0 0 0 0 0 -1.3462 -6.0437 1.7595 O 0 0 0 0 0 0 0.7193 -5.3020 1.1535 N 0 0 0 0 0 0 1.5936 -6.1955 1.8281 C 0 0 0 0 0 0 2.9091 -6.3138 1.3339 C 0 0 0 0 0 0 3.8387 -7.1650 1.9621 C 0 0 0 0 0 0 3.4684 -7.9105 3.1078 C 0 0 0 0 0 0 2.1578 -7.7799 3.6052 C 0 0 0 0 0 0 1.2259 -6.9307 2.9792 C 0 0 0 0 0 0 4.3105 -8.7646 3.7849 O 0 0 0 0 0 0 5.6308 -8.9360 3.2915 C 0 0 0 0 0 0 -3.0259 -5.4171 -0.5636 N 0 0 0 0 0 0 -3.9777 -5.7557 -1.4492 C 0 0 0 0 0 0 -4.3487 -5.0550 -2.3892 O 0 0 0 0 0 0 -4.6045 -7.1379 -1.2484 C 0 0 0 0 0 0 -3.9204 -7.8216 -0.1992 O 0 0 0 0 0 0 -4.3435 -9.0841 0.1471 C 0 0 0 0 0 0 -5.4070 -9.7732 -0.4876 C 0 0 0 0 0 0 -5.7691 -11.0671 -0.0635 C 0 0 0 0 0 0 -5.0762 -11.6851 0.9946 C 0 0 0 0 0 0 -4.0192 -11.0067 1.6294 C 0 0 0 0 0 0 -3.6577 -9.7136 1.2050 C 0 0 0 0 0 0 -1.0715 -0.5080 -0.7849 C 0 0 0 0 0 0 1.3371 1.8130 0.2460 H 0 0 0 0 0 0 0.2211 1.9342 -1.1078 H 0 0 0 0 0 0 -0.3969 1.9053 0.5413 H 0 0 0 0 0 0 1.4641 -0.3429 1.6171 H 0 0 0 0 0 0 -0.2617 -0.3533 1.8767 H 0 0 0 0 0 0 1.4408 -2.5633 0.6874 H 0 0 0 0 0 0 0.4933 -2.6173 2.1536 H 0 0 0 0 0 0 1.1488 -4.6476 0.5204 H 0 0 0 0 0 0 3.2192 -5.7586 0.4608 H 0 0 0 0 0 0 4.8315 -7.2287 1.5448 H 0 0 0 0 0 0 1.8640 -8.3391 4.4815 H 0 0 0 0 0 0 0.2370 -6.8570 3.4066 H 0 0 0 0 0 0 5.6286 -9.3360 2.2767 H 0 0 0 0 0 0 6.1882 -7.9986 3.3105 H 0 0 0 0 0 0 6.1615 -9.6472 3.9244 H 0 0 0 0 0 0 -2.8364 -6.1433 0.1201 H 0 0 0 0 0 0 -5.6594 -7.0086 -1.0025 H 0 0 0 0 0 0 -4.5298 -7.6942 -2.1838 H 0 0 0 0 0 0 -5.9612 -9.3327 -1.3021 H 0 0 0 0 0 0 -6.5808 -11.5864 -0.5518 H 0 0 0 0 0 0 -5.3551 -12.6774 1.3191 H 0 0 0 0 0 0 -3.4843 -11.4758 2.4423 H 0 0 0 0 0 0 -2.8460 -9.1951 1.6957 H 0 0 0 0 0 0 -1.8856 0.0766 -0.3545 H 0 0 0 0 0 0 -1.0936 -0.3137 -1.8580 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 33 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 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 1 0 0 0 21 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 26 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 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC01216753 > 2_S_33_4_1_3 > 25.3419 > 5.00902e-05 > 1 > 2_S_33_4_1_3 $$$$ ZINC01218901 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.2655 -5.9025 7.9207 C 0 0 0 0 0 0 0.4527 -6.2768 6.7543 O 0 0 0 0 0 0 0.9386 -5.2777 5.9404 C 0 0 0 0 0 0 1.6682 -5.6783 4.8050 C 0 0 0 0 0 0 2.2041 -4.7284 3.9150 C 0 0 0 0 0 0 2.0212 -3.3462 4.1539 C 0 0 0 0 0 0 1.2807 -2.9409 5.2836 C 0 0 0 0 0 0 0.7468 -3.8939 6.1724 C 0 0 0 0 0 0 2.5114 -2.3278 3.2936 N 0 0 0 0 0 0 3.4706 -2.3903 2.3552 C 0 0 0 0 0 0 4.2035 -3.3626 2.1728 O 0 0 0 0 0 0 3.6729 -1.0972 1.6227 C 0 0 0 0 0 0 2.6115 -0.2945 1.0585 C 0 0 0 0 0 0 3.0918 0.8648 0.4878 C 0 0 0 0 0 0 4.8232 0.9628 0.5943 S 0 0 0 0 0 0 4.9364 -0.5773 1.4115 C 0 0 0 0 0 0 6.1120 -1.1611 1.7734 N 0 0 0 0 0 0 7.3594 -0.6638 1.8152 C 0 0 0 0 0 0 7.6658 0.4972 1.5499 O 0 0 0 0 0 0 8.4472 -1.6472 2.2546 C 0 0 0 0 0 0 7.8422 -2.8749 2.6582 O 0 0 0 0 0 0 8.6562 -3.9006 3.0803 C 0 0 0 0 0 0 10.0684 -3.8169 3.1665 C 0 0 0 0 0 0 10.8201 -4.9222 3.6121 C 0 0 0 0 0 0 10.1731 -6.1184 3.9751 C 0 0 0 0 0 0 8.7711 -6.2086 3.8919 C 0 0 0 0 0 0 8.0204 -5.1037 3.4465 C 0 0 0 0 0 0 2.3478 1.9949 -0.1566 C 0 0 0 0 0 0 1.0043 2.3035 0.5155 C 0 0 0 0 0 0 -0.1226 1.3450 0.0959 C 0 0 0 0 0 0 0.3058 -0.1238 -0.0733 C 0 0 0 0 0 0 1.1444 -0.6801 1.0882 C 0 0 0 0 0 0 0.3511 -5.3058 8.5944 H 0 0 0 0 0 0 -1.1705 -5.3475 7.6704 H 0 0 0 0 0 0 -0.5683 -6.8000 8.4598 H 0 0 0 0 0 0 1.8175 -6.7308 4.6137 H 0 0 0 0 0 0 2.7462 -5.0877 3.0531 H 0 0 0 0 0 0 1.1198 -1.8923 5.4868 H 0 0 0 0 0 0 0.1928 -3.5370 7.0267 H 0 0 0 0 0 0 2.1149 -1.4100 3.4144 H 0 0 0 0 0 0 6.0579 -2.1335 2.0601 H 0 0 0 0 0 0 9.1286 -1.8083 1.4181 H 0 0 0 0 0 0 9.0062 -1.2034 3.0797 H 0 0 0 0 0 0 10.6001 -2.9171 2.8975 H 0 0 0 0 0 0 11.8962 -4.8513 3.6752 H 0 0 0 0 0 0 10.7508 -6.9655 4.3164 H 0 0 0 0 0 0 8.2693 -7.1243 4.1686 H 0 0 0 0 0 0 6.9438 -5.1771 3.3828 H 0 0 0 0 0 0 2.9671 2.8916 -0.1057 H 0 0 0 0 0 0 2.2098 1.7963 -1.2200 H 0 0 0 0 0 0 0.6981 3.3181 0.2572 H 0 0 0 0 0 0 1.1301 2.3005 1.5992 H 0 0 0 0 0 0 -0.5485 1.6855 -0.8490 H 0 0 0 0 0 0 -0.9305 1.4127 0.8254 H 0 0 0 0 0 0 -0.6027 -0.7202 -0.1655 H 0 0 0 0 0 0 0.8403 -0.2670 -1.0138 H 0 0 0 0 0 0 0.6916 -0.3864 2.0356 H 0 0 0 0 0 0 1.0541 -1.7658 1.0389 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 16 2 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 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 21 1 0 0 0 20 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 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 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 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 > ZINC01218901 > 28.8214 > 9.9872e-05 > 1 $$$$ ZINC01540251 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 3.3236 -5.4695 -3.7761 C 0 0 0 0 0 0 4.0733 -4.2718 -3.1702 C 0 0 0 0 0 0 5.4475 -4.6895 -2.6238 C 0 0 0 0 0 0 4.1984 -3.1198 -4.1668 C 0 0 0 0 0 0 4.9083 -3.3341 -5.3680 C 0 0 0 0 0 0 5.0939 -2.2885 -6.2869 C 0 0 0 0 0 0 4.5841 -1.0110 -6.0040 C 0 0 0 0 0 0 3.8654 -0.7704 -4.8132 C 0 0 0 0 0 0 3.6443 -1.8381 -3.9013 C 0 0 0 0 0 0 2.9580 -1.6112 -2.7356 O 0 0 0 0 0 0 1.2823 -1.8456 -2.7483 S 0 0 0 0 0 0 1.0355 -3.2944 -2.7277 O 0 0 0 0 0 0 0.7023 -1.0222 -3.8183 O 0 0 0 0 0 0 0.6348 -1.2870 -1.2947 N 0 0 0 0 0 0 0.8065 -0.0167 -0.7630 C 0 0 0 0 0 0 1.5386 0.8177 -1.2924 O 0 0 0 0 0 0 0.0354 0.2378 0.5708 C 0 0 0 0 0 0 0.7587 -0.6029 1.6552 C 0 0 0 0 0 0 0.1081 1.7245 1.0171 C 0 0 0 0 0 0 -1.0588 2.4700 1.3328 C 0 0 0 0 0 0 -0.9746 3.8055 1.7714 C 0 0 0 0 0 0 0.2787 4.4241 1.9188 C 0 0 0 0 0 0 1.4486 3.6998 1.6338 C 0 0 0 0 0 0 1.3626 2.3643 1.1970 C 0 0 0 0 0 0 -1.4321 -0.2327 0.3644 C 0 0 0 0 0 0 -2.0768 -1.1116 1.2734 C 0 0 0 0 0 0 -3.4056 -1.5259 1.0593 C 0 0 0 0 0 0 -4.1193 -1.0658 -0.0612 C 0 0 0 0 0 0 -3.5046 -0.1822 -0.9649 C 0 0 0 0 0 0 -2.1772 0.2334 -0.7510 C 0 0 0 0 0 0 3.3712 0.6471 -4.5220 C 0 0 0 0 0 0 4.5461 1.5988 -4.2524 C 0 0 0 0 0 0 2.4590 1.1829 -5.6380 C 0 0 0 0 0 0 3.1776 -6.2557 -3.0354 H 0 0 0 0 0 0 2.3372 -5.1718 -4.1335 H 0 0 0 0 0 0 3.8614 -5.9050 -4.6180 H 0 0 0 0 0 0 3.4956 -3.9362 -2.3109 H 0 0 0 0 0 0 5.9520 -3.8439 -2.1551 H 0 0 0 0 0 0 5.3493 -5.4721 -1.8713 H 0 0 0 0 0 0 6.0992 -5.0689 -3.4110 H 0 0 0 0 0 0 5.3273 -4.3052 -5.5858 H 0 0 0 0 0 0 5.6433 -2.4616 -7.2009 H 0 0 0 0 0 0 4.7573 -0.2086 -6.7053 H 0 0 0 0 0 0 0.0590 -1.9906 -0.8464 H 0 0 0 0 0 0 0.3345 -0.4225 2.6431 H 0 0 0 0 0 0 0.7048 -1.6734 1.4554 H 0 0 0 0 0 0 1.8171 -0.3489 1.7218 H 0 0 0 0 0 0 -2.0450 2.0377 1.2540 H 0 0 0 0 0 0 -1.8765 4.3552 1.9989 H 0 0 0 0 0 0 0.3426 5.4493 2.2537 H 0 0 0 0 0 0 2.4153 4.1685 1.7488 H 0 0 0 0 0 0 2.2820 1.8374 0.9863 H 0 0 0 0 0 0 -1.5781 -1.4837 2.1551 H 0 0 0 0 0 0 -3.8817 -2.1966 1.7604 H 0 0 0 0 0 0 -5.1394 -1.3838 -0.2236 H 0 0 0 0 0 0 -4.0522 0.1815 -1.8228 H 0 0 0 0 0 0 -1.7341 0.9247 -1.4556 H 0 0 0 0 0 0 2.7724 0.6345 -3.6137 H 0 0 0 0 0 0 5.1972 1.6936 -5.1214 H 0 0 0 0 0 0 4.1900 2.5959 -3.9925 H 0 0 0 0 0 0 5.1516 1.2397 -3.4197 H 0 0 0 0 0 0 1.6136 0.5145 -5.8042 H 0 0 0 0 0 0 2.0531 2.1593 -5.3729 H 0 0 0 0 0 0 2.9867 1.2920 -6.5849 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 43 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 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 19 1 0 0 0 17 25 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 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 33 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 M END > ZINC01540251 > -18.4931 > 7.22172e-05 > 1 $$$$ ZINC01540638 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.4151 -3.4416 11.1159 C 0 0 0 0 0 0 -1.3673 -4.5428 10.6047 C 0 0 0 0 0 0 -2.2064 -5.0516 11.7912 C 0 0 0 0 0 0 -0.5497 -5.7241 10.0421 C 0 0 0 0 0 0 -1.7231 -3.4524 8.3314 C 0 0 0 0 0 0 -2.8221 -2.9445 7.3860 C 0 0 0 0 0 0 -2.2691 -2.3839 6.0692 C 0 0 0 0 0 0 -3.3818 -1.9838 5.2879 O 0 0 0 0 0 0 -3.1599 -1.5993 3.9839 C 0 0 0 0 0 0 -4.2981 -1.4331 3.1673 C 0 0 0 0 0 0 -4.1664 -1.0604 1.8153 C 0 0 0 0 0 0 -2.8861 -0.8386 1.2753 C 0 0 0 0 0 0 -1.7406 -0.9854 2.0793 C 0 0 0 0 0 0 -1.8744 -1.3653 3.4303 C 0 0 0 0 0 0 -2.6959 -0.3633 -0.4422 S 0 0 0 0 0 0 -3.9897 -0.5092 -1.1259 O 0 0 0 0 0 0 -1.5104 -1.0709 -0.9499 O 0 0 0 0 0 0 -2.3089 1.3690 -0.3886 C 0 0 0 0 0 0 -1.1812 1.9549 -0.9160 C 0 0 0 0 0 0 -0.0364 1.5114 -1.6407 C 0 0 0 0 0 0 0.9317 2.4118 -2.0205 C 0 0 0 0 0 0 0.8025 3.7814 -1.6972 C 0 0 0 0 0 0 -0.2951 4.2271 -0.9996 C 0 0 0 0 0 0 -1.2606 3.3435 -0.6192 N 0 0 0 0 0 0 -2.4353 3.5723 0.0887 C 0 0 0 0 0 0 -3.0954 2.3803 0.2236 C 0 0 0 0 0 0 -4.3697 2.1694 0.9028 C 0 0 0 0 0 0 -5.5158 1.7775 0.1818 C 0 0 0 0 0 0 -6.7420 1.5851 0.8477 C 0 0 0 0 0 0 -6.8292 1.7949 2.2376 C 0 0 0 0 0 0 -5.6904 2.2018 2.9597 C 0 0 0 0 0 0 -4.4645 2.3924 2.2918 C 0 0 0 0 0 0 -0.9560 -2.5707 11.4896 H 0 0 0 0 0 0 0.1985 -3.8094 11.9407 H 0 0 0 0 0 0 0.2817 -3.0990 10.3501 H 0 0 0 0 0 0 -2.8928 -5.8479 11.4979 H 0 0 0 0 0 0 -1.5708 -5.4601 12.5796 H 0 0 0 0 0 0 -2.7991 -4.2563 12.2469 H 0 0 0 0 0 0 0.1453 -5.4198 9.2586 H 0 0 0 0 0 0 0.0580 -6.1846 10.8236 H 0 0 0 0 0 0 -1.1883 -6.5100 9.6356 H 0 0 0 0 0 0 -1.1389 -4.2168 7.8177 H 0 0 0 0 0 0 -1.0445 -2.6303 8.5613 H 0 0 0 0 0 0 -3.4106 -2.1659 7.8743 H 0 0 0 0 0 0 -3.5155 -3.7536 7.1497 H 0 0 0 0 0 0 -1.6928 -3.1510 5.5482 H 0 0 0 0 0 0 -1.6158 -1.5311 6.2613 H 0 0 0 0 0 0 -5.2843 -1.5986 3.5761 H 0 0 0 0 0 0 -5.0395 -0.9381 1.1899 H 0 0 0 0 0 0 -0.7662 -0.8119 1.6450 H 0 0 0 0 0 0 -0.9741 -1.4688 4.0155 H 0 0 0 0 0 0 0.0623 0.4632 -1.9037 H 0 0 0 0 0 0 1.7963 2.0637 -2.5800 H 0 0 0 0 0 0 1.5688 4.4871 -2.0067 H 0 0 0 0 0 0 -0.4442 5.2675 -0.7334 H 0 0 0 0 0 0 -2.6907 4.5707 0.4085 H 0 0 0 0 0 0 -5.4534 1.6184 -0.8861 H 0 0 0 0 0 0 -7.6145 1.2801 0.2877 H 0 0 0 0 0 0 -7.7722 1.6525 2.7457 H 0 0 0 0 0 0 -5.7588 2.3731 4.0240 H 0 0 0 0 0 0 -3.5924 2.7089 2.8450 H 0 0 0 0 0 0 -2.3058 -4.0055 9.5807 N 0 3 0 0 0 0 -2.8540 -3.2770 10.0177 H 0 0 0 0 0 0 -2.9394 -4.7506 9.3241 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 62 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 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 5 62 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 7 47 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 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC01540638 > 48.0196 > 6.92685e-05 > 1 $$$$ ZINC01543912 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.3994 -1.7177 8.7949 C 0 0 0 0 0 0 -1.6360 -2.2799 7.5817 C 0 0 0 0 0 0 -1.4027 -4.6622 8.3489 C 0 0 0 0 0 0 0.1213 -4.6128 8.5453 C 0 0 0 0 0 0 -3.2998 -4.0310 6.8881 C 0 0 0 0 0 0 -3.6648 -3.3971 5.5371 C 0 0 0 0 0 0 -2.6033 -3.7164 4.6482 O 0 0 0 0 0 0 -2.6767 -3.2494 3.3537 C 0 0 0 0 0 0 -1.6227 -3.6027 2.4862 C 0 0 0 0 0 0 -1.6129 -3.1651 1.1477 C 0 0 0 0 0 0 -2.6555 -2.3574 0.6574 C 0 0 0 0 0 0 -3.7202 -2.0110 1.5142 C 0 0 0 0 0 0 -3.7338 -2.4489 2.8518 C 0 0 0 0 0 0 -2.6316 -1.9455 -0.6500 O 0 0 0 0 0 0 -2.5692 -0.6120 -0.8729 C 0 0 0 0 0 0 -1.2749 0.0349 -0.9265 C 0 0 0 0 0 0 0.0388 -0.4772 -0.7993 C 0 0 0 0 0 0 1.1727 0.3537 -0.8760 C 0 0 0 0 0 0 1.0145 1.7372 -1.0772 C 0 0 0 0 0 0 -0.2728 2.2830 -1.2097 C 0 0 0 0 0 0 -1.4005 1.4443 -1.1403 C 0 0 0 0 0 0 -3.0913 1.9086 -1.2960 S 0 0 0 0 0 0 -3.6143 0.2583 -1.0838 C 0 0 0 0 0 0 -5.0447 -0.0402 -1.1417 C 0 0 0 0 0 0 -5.4965 -1.2556 -1.7029 C 0 0 0 0 0 0 -6.8691 -1.5687 -1.7421 C 0 0 0 0 0 0 -7.8095 -0.6664 -1.2104 C 0 0 0 0 0 0 -7.3741 0.5457 -0.6463 C 0 0 0 0 0 0 -6.0012 0.8570 -0.6140 C 0 0 0 0 0 0 -9.1405 -0.9564 -1.2337 O 0 0 0 0 0 0 2.0974 2.5590 -1.1498 O 0 0 0 0 0 0 -3.4808 -1.7686 8.6691 H 0 0 0 0 0 0 -2.1402 -2.2296 9.7218 H 0 0 0 0 0 0 -2.1511 -0.6651 8.9400 H 0 0 0 0 0 0 -0.5671 -2.1217 7.7266 H 0 0 0 0 0 0 -1.8754 -1.6840 6.7006 H 0 0 0 0 0 0 -1.9128 -4.4862 9.2971 H 0 0 0 0 0 0 -1.6578 -5.6836 8.0605 H 0 0 0 0 0 0 0.4546 -3.6755 8.9916 H 0 0 0 0 0 0 0.4407 -5.4072 9.2220 H 0 0 0 0 0 0 0.6583 -4.7567 7.6068 H 0 0 0 0 0 0 -4.0165 -3.7433 7.6578 H 0 0 0 0 0 0 -3.4061 -5.1109 6.7712 H 0 0 0 0 0 0 -3.7842 -2.3170 5.6343 H 0 0 0 0 0 0 -4.6102 -3.8059 5.1753 H 0 0 0 0 0 0 -0.8123 -4.2224 2.8407 H 0 0 0 0 0 0 -0.8053 -3.4530 0.4910 H 0 0 0 0 0 0 -4.5368 -1.4095 1.1436 H 0 0 0 0 0 0 -4.5765 -2.1523 3.4568 H 0 0 0 0 0 0 0.1637 -1.5374 -0.6534 H 0 0 0 0 0 0 2.1580 -0.0794 -0.7800 H 0 0 0 0 0 0 -0.3962 3.3435 -1.3733 H 0 0 0 0 0 0 -4.7837 -1.9565 -2.1129 H 0 0 0 0 0 0 -7.1858 -2.5036 -2.1802 H 0 0 0 0 0 0 -8.0957 1.2403 -0.2409 H 0 0 0 0 0 0 -5.6896 1.7921 -0.1726 H 0 0 0 0 0 0 -9.3592 -1.7229 -1.7411 H 0 0 0 0 0 0 2.9343 2.1190 -1.1542 H 0 0 0 0 0 0 -1.8994 -3.7242 7.3018 N 0 3 0 0 0 0 -1.3578 -3.9363 6.4705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 2 59 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 59 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 5 59 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 23 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC01543912 > 35.4001 > 5.26277e-05 > 1 $$$$ ZINC01544712 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 2.3111 2.9541 -2.4614 C 0 0 0 0 0 0 2.0810 4.1092 -3.2317 C 0 0 0 0 0 0 2.7624 5.3018 -2.9327 C 0 0 0 0 0 0 3.6816 5.3346 -1.8668 C 0 0 0 0 0 0 3.9054 4.1771 -1.0961 C 0 0 0 0 0 0 3.2157 2.9768 -1.3764 C 0 0 0 0 0 0 3.4340 1.7745 -0.5513 C 0 0 0 0 0 0 4.7251 1.2209 -0.4537 C 0 0 0 0 0 0 4.9308 0.0579 0.3042 C 0 0 0 0 0 0 3.8340 -0.5360 0.9529 C 0 0 0 0 0 0 2.5968 -0.0070 0.8715 N 0 0 0 0 0 0 2.3944 1.1167 0.1544 C 0 0 0 0 0 0 0.9956 1.5952 0.1797 C 0 0 0 0 0 0 -0.0671 0.7286 -0.1546 C 0 0 0 0 0 0 -1.4013 1.1805 -0.1638 C 0 0 0 0 0 0 -1.7005 2.5256 0.1652 C 0 0 0 0 0 0 -0.6458 3.3845 0.5295 C 0 0 0 0 0 0 0.6843 2.9245 0.5374 C 0 0 0 0 0 0 -2.9677 3.0640 0.1563 O 0 0 0 0 0 0 -4.0103 2.3091 -0.4437 C 0 0 0 0 0 0 -5.2021 3.2700 -0.5709 C 0 0 0 0 0 0 -5.7160 5.6831 -0.8017 C 0 0 0 0 0 0 -5.1712 7.0391 -1.2835 C 0 0 0 0 0 0 -4.8900 7.0201 -2.7921 C 0 0 0 0 0 0 -3.9639 5.8477 -3.1429 C 0 0 0 0 0 0 -4.5342 4.5152 -2.6268 C 0 0 0 0 0 0 3.9594 -1.7721 1.7574 C 0 0 0 0 0 0 4.9264 -2.7555 1.4393 C 0 0 0 0 0 0 5.0506 -3.9298 2.2092 C 0 0 0 0 0 0 4.2076 -4.1398 3.3144 C 0 0 0 0 0 0 3.2413 -3.1749 3.6475 C 0 0 0 0 0 0 3.1204 -2.0029 2.8743 C 0 0 0 0 0 0 4.3246 -5.2668 4.0536 F 0 0 0 0 0 0 2.5229 6.4162 -3.6794 O 0 0 0 0 0 0 1.7826 2.0442 -2.7056 H 0 0 0 0 0 0 1.3856 4.0788 -4.0575 H 0 0 0 0 0 0 4.2171 6.2412 -1.6259 H 0 0 0 0 0 0 4.6067 4.2188 -0.2748 H 0 0 0 0 0 0 5.5563 1.6821 -0.9672 H 0 0 0 0 0 0 5.9212 -0.3641 0.3862 H 0 0 0 0 0 0 0.1563 -0.2990 -0.4068 H 0 0 0 0 0 0 -2.1669 0.4651 -0.4225 H 0 0 0 0 0 0 -0.8474 4.4100 0.8020 H 0 0 0 0 0 0 1.4821 3.6000 0.8118 H 0 0 0 0 0 0 -3.7134 1.9363 -1.4252 H 0 0 0 0 0 0 -4.2732 1.4503 0.1764 H 0 0 0 0 0 0 -6.0118 2.8169 -1.1454 H 0 0 0 0 0 0 -5.5935 3.4374 0.4342 H 0 0 0 0 0 0 -6.7002 5.4984 -1.2369 H 0 0 0 0 0 0 -5.8541 5.7220 0.2805 H 0 0 0 0 0 0 -4.2578 7.2898 -0.7412 H 0 0 0 0 0 0 -5.8859 7.8311 -1.0514 H 0 0 0 0 0 0 -4.4389 7.9640 -3.1041 H 0 0 0 0 0 0 -5.8274 6.9327 -3.3447 H 0 0 0 0 0 0 -2.9726 6.0202 -2.7194 H 0 0 0 0 0 0 -3.8241 5.7993 -4.2245 H 0 0 0 0 0 0 -3.8263 3.7202 -2.8628 H 0 0 0 0 0 0 -5.4600 4.2774 -3.1546 H 0 0 0 0 0 0 5.5771 -2.6201 0.5885 H 0 0 0 0 0 0 5.7904 -4.6743 1.9540 H 0 0 0 0 0 0 2.5947 -3.3372 4.4971 H 0 0 0 0 0 0 2.3744 -1.2688 3.1423 H 0 0 0 0 0 0 3.1280 7.1234 -3.5128 H 0 0 0 0 0 0 -4.7913 4.5735 -1.1606 N 0 3 0 0 0 0 -3.9039 4.7879 -0.7187 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 34 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 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 27 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 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 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 21 64 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 64 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 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 26 64 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 1 64 1 M END > ZINC01544712 > 29.7812 > 8.43489e-05 > 1 $$$$ ZINC01549256 3D Structure written by MMmdl. 74 78 0 0 1 0 999 V2000 -1.4588 7.7699 -1.1871 C 0 0 0 0 0 0 -0.2789 7.4217 -0.2617 C 0 0 0 0 0 0 0.4439 6.2042 -0.7790 C 0 0 0 0 0 0 1.1474 6.0817 -1.9912 C 0 0 0 0 0 0 1.7714 4.8515 -2.2838 C 0 0 0 0 0 0 1.6878 3.7717 -1.3734 C 0 0 0 0 0 0 0.9753 3.9109 -0.1621 C 0 0 0 0 0 0 0.3539 5.1438 0.1160 C 0 0 0 0 0 0 -0.3711 5.4798 1.1935 N 0 0 0 0 0 0 -0.8020 6.8835 1.1163 C 0 0 1 0 0 0 -1.8920 6.8581 1.0833 H 0 0 0 0 0 0 -0.4267 7.7355 2.3301 C 0 0 0 0 0 0 -1.3189 8.7299 2.7849 C 0 0 0 0 0 0 -0.9915 9.5233 3.9018 C 0 0 0 0 0 0 0.2315 9.3266 4.5715 C 0 0 0 0 0 0 1.1278 8.3381 4.1224 C 0 0 0 0 0 0 0.8003 7.5461 3.0050 C 0 0 0 0 0 0 -0.6920 4.6188 2.3288 C 0 0 0 0 0 0 -2.0318 4.9051 2.9850 C 0 0 0 0 0 0 -2.0877 5.5109 4.2549 C 0 0 0 0 0 0 -3.3298 5.8015 4.8504 C 0 0 0 0 0 0 -4.5375 5.4810 4.1796 C 0 0 0 0 0 0 -4.4701 4.8771 2.9075 C 0 0 0 0 0 0 -3.2275 4.5906 2.3115 C 0 0 0 0 0 0 -5.7958 5.7242 4.6850 O 0 0 0 0 0 0 -5.9031 6.2621 5.9919 C 0 0 0 0 0 0 -7.3966 6.3610 6.3583 C 0 0 0 0 0 0 -8.1344 4.1598 5.4452 C 0 0 0 0 0 0 -9.1461 2.9991 5.5371 C 0 0 0 0 0 0 -10.5739 3.4083 5.1346 C 0 0 0 0 0 0 -11.3087 4.2579 6.1794 C 0 0 0 0 0 0 -10.5449 5.5175 6.6170 C 0 0 0 0 0 0 -9.2901 5.1911 7.4497 C 0 0 0 0 0 0 2.4574 4.7159 -3.4531 O 0 0 0 0 0 0 0.6805 8.6285 -0.1781 C 0 0 0 0 0 0 -2.0304 8.6114 -0.7952 H 0 0 0 0 0 0 -1.1156 8.0394 -2.1864 H 0 0 0 0 0 0 -2.1403 6.9250 -1.2930 H 0 0 0 0 0 0 1.2127 6.9099 -2.6810 H 0 0 0 0 0 0 2.1673 2.8300 -1.5947 H 0 0 0 0 0 0 0.9184 3.0828 0.5270 H 0 0 0 0 0 0 -2.2565 8.8877 2.2723 H 0 0 0 0 0 0 -1.6740 10.2893 4.2399 H 0 0 0 0 0 0 0.4882 9.9404 5.4230 H 0 0 0 0 0 0 2.0716 8.1924 4.6281 H 0 0 0 0 0 0 1.4954 6.7961 2.6553 H 0 0 0 0 0 0 -0.7000 3.5767 2.0092 H 0 0 0 0 0 0 0.1043 4.7050 3.0689 H 0 0 0 0 0 0 -1.1710 5.7793 4.7618 H 0 0 0 0 0 0 -3.3119 6.2827 5.8157 H 0 0 0 0 0 0 -5.3774 4.6360 2.3731 H 0 0 0 0 0 0 -3.1856 4.1412 1.3291 H 0 0 0 0 0 0 -5.3722 5.6469 6.7206 H 0 0 0 0 0 0 -5.4592 7.2593 6.0064 H 0 0 0 0 0 0 -7.4578 6.9935 7.2452 H 0 0 0 0 0 0 -7.9433 6.8906 5.5759 H 0 0 0 0 0 0 -8.3525 4.7544 4.5557 H 0 0 0 0 0 0 -7.1478 3.7255 5.2771 H 0 0 0 0 0 0 -9.1261 2.5062 6.5099 H 0 0 0 0 0 0 -8.8278 2.2336 4.8267 H 0 0 0 0 0 0 -11.1619 2.5060 4.9554 H 0 0 0 0 0 0 -10.5560 3.9332 4.1777 H 0 0 0 0 0 0 -11.5453 3.6453 7.0513 H 0 0 0 0 0 0 -12.2745 4.5545 5.7657 H 0 0 0 0 0 0 -11.2220 6.1024 7.2423 H 0 0 0 0 0 0 -10.3147 6.1568 5.7636 H 0 0 0 0 0 0 -9.4569 4.2822 8.0302 H 0 0 0 0 0 0 -9.1510 5.9667 8.2047 H 0 0 0 0 0 0 2.8684 3.8732 -3.5680 H 0 0 0 0 0 0 1.5548 8.4010 0.4321 H 0 0 0 0 0 0 1.0455 8.9155 -1.1642 H 0 0 0 0 0 0 0.1905 9.5013 0.2538 H 0 0 0 0 0 0 -8.0396 5.0428 6.6489 N 0 3 0 0 0 0 -7.4078 4.5615 7.2750 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 10 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 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 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 73 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 28 73 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 32 66 1 0 0 0 33 67 1 0 0 0 33 68 1 0 0 0 33 73 1 0 0 0 34 69 1 0 0 0 35 70 1 0 0 0 35 71 1 0 0 0 35 72 1 0 0 0 73 74 1 0 0 0 M CHG 1 73 1 M END > ZINC01549256 > 10_S_9_2_12_11 > 60.5253 > 8.5401e-05 > 1 > 10_S_9_2_12_11 $$$$ ZINC01789867 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -3.9071 -3.0706 -2.9136 C 0 0 0 0 0 0 -2.8361 -2.2569 -3.6485 C 0 0 0 0 0 0 -3.3880 -0.9438 -4.2223 C 0 0 0 0 0 0 -2.2969 -0.0966 -4.9039 C 0 0 0 0 0 0 -2.8228 1.2332 -5.4554 C 0 0 0 0 0 0 -3.3743 1.2471 -6.7700 C 0 0 0 0 0 0 -3.8398 2.4734 -7.2853 C 0 0 0 0 0 0 -3.7463 3.6094 -6.4521 C 0 0 0 0 0 0 -4.1400 4.8533 -6.7550 N 0 0 0 0 0 0 -4.5602 5.1111 -7.6427 H 0 0 0 0 0 0 -3.8995 5.7155 -5.7057 C 0 0 0 0 0 0 -4.1372 7.0799 -5.5550 C 0 0 0 0 0 0 -3.7599 7.6501 -4.3224 C 0 0 0 0 0 0 -3.1748 6.8680 -3.3062 C 0 0 0 0 0 0 -2.9431 5.4864 -3.4824 C 0 0 0 0 0 0 -3.3183 4.9282 -4.7065 C 0 0 0 0 0 0 -3.2312 3.6176 -5.2009 N 0 3 0 0 0 0 -2.7264 2.4107 -4.6353 C 0 0 0 0 0 0 -2.1803 2.4182 -3.3935 N 0 0 0 0 0 0 -0.7453 2.6507 -3.2006 C 0 0 0 0 0 0 -0.0865 1.6625 -2.2116 C 0 0 0 0 0 0 -2.2813 1.0857 -1.2718 C 0 0 0 0 0 0 -2.9775 2.0948 -2.2084 C 0 0 0 0 0 0 -0.2072 0.5956 0.0084 C 0 0 0 0 0 0 -0.7144 0.7708 1.4522 C 0 0 0 0 0 0 0.0429 -0.1287 2.4049 C 0 0 0 0 0 0 -0.3981 -1.4503 2.6333 C 0 0 0 0 0 0 0.3152 -2.2910 3.5092 C 0 0 0 0 0 0 1.4694 -1.8156 4.1595 C 0 0 0 0 0 0 1.9101 -0.4975 3.9366 C 0 0 0 0 0 0 1.1992 0.3459 3.0614 C 0 0 0 0 0 0 -4.3943 2.6111 -8.6288 C 0 0 0 0 0 0 -4.8348 2.7371 -9.6869 N 0 0 0 0 0 0 -3.4367 -0.0236 -7.6315 C 0 0 0 0 0 0 -4.3258 -2.5213 -2.0701 H 0 0 0 0 0 0 -4.7295 -3.3365 -3.5796 H 0 0 0 0 0 0 -3.4914 -4.0021 -2.5266 H 0 0 0 0 0 0 -2.4230 -2.8643 -4.4561 H 0 0 0 0 0 0 -2.0098 -2.0569 -2.9662 H 0 0 0 0 0 0 -3.8635 -0.3739 -3.4267 H 0 0 0 0 0 0 -4.1875 -1.1738 -4.9270 H 0 0 0 0 0 0 -1.8162 -0.6695 -5.6973 H 0 0 0 0 0 0 -1.4878 0.0814 -4.2030 H 0 0 0 0 0 0 -4.5869 7.6867 -6.3301 H 0 0 0 0 0 0 -3.9236 8.7076 -4.1532 H 0 0 0 0 0 0 -2.9005 7.3433 -2.3732 H 0 0 0 0 0 0 -2.4967 4.9133 -2.6890 H 0 0 0 0 0 0 -0.6019 3.6712 -2.8435 H 0 0 0 0 0 0 -0.2277 2.5995 -4.1615 H 0 0 0 0 0 0 0.9165 2.0204 -1.9702 H 0 0 0 0 0 0 0.0492 0.6894 -2.6858 H 0 0 0 0 0 0 -2.2737 0.0948 -1.7271 H 0 0 0 0 0 0 -2.8698 0.9961 -0.3583 H 0 0 0 0 0 0 -3.1838 3.0157 -1.6617 H 0 0 0 0 0 0 -3.9546 1.7092 -2.5069 H 0 0 0 0 0 0 -0.3095 -0.4453 -0.3059 H 0 0 0 0 0 0 0.8648 0.8047 0.0092 H 0 0 0 0 0 0 -0.6002 1.8045 1.7829 H 0 0 0 0 0 0 -1.7745 0.5325 1.5422 H 0 0 0 0 0 0 -1.2853 -1.8344 2.1506 H 0 0 0 0 0 0 -0.0230 -3.3020 3.6906 H 0 0 0 0 0 0 2.0136 -2.4606 4.8359 H 0 0 0 0 0 0 2.7931 -0.1352 4.4451 H 0 0 0 0 0 0 1.5522 1.3561 2.9111 H 0 0 0 0 0 0 -2.5125 -0.1390 -8.1995 H 0 0 0 0 0 0 -3.5852 -0.9322 -7.0522 H 0 0 0 0 0 0 -4.2615 -0.0134 -8.3447 H 0 0 0 0 0 0 -0.8836 1.4929 -0.9679 N 0 3 0 0 0 0 -0.9287 2.4068 -0.5405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 18 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 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 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 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 68 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 68 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 24 68 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 28 29 1 0 0 0 28 61 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 64 1 0 0 0 32 33 3 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 68 69 1 0 0 0 M CHG 2 17 1 68 1 M END > ZINC01789867 > 151.885 > 5.83734e-05 > 1 $$$$ ZINC01894950 3D Structure written by MMmdl. 71 75 0 0 1 0 999 V2000 -9.1921 8.6198 3.3601 C 0 0 0 0 0 0 -8.6067 7.8476 2.1948 C 0 0 0 0 0 0 -8.4267 6.4584 2.2901 C 0 0 0 0 0 0 -7.8733 5.7293 1.2181 C 0 0 0 0 0 0 -7.4954 6.4148 0.0291 C 0 0 0 0 0 0 -7.6932 7.8294 -0.0901 C 0 0 0 0 0 0 -8.2426 8.5193 1.0153 C 0 0 0 0 0 0 -7.2619 8.2478 -1.3919 C 0 0 0 0 0 0 -6.7860 7.1282 -2.0166 C 0 0 0 0 0 0 -6.9360 6.0076 -1.1927 N 0 0 0 0 0 0 -6.5674 4.6532 -1.6004 C 0 0 0 0 0 0 -7.6228 4.0381 -2.5386 C 0 0 1 0 0 0 -7.6941 4.6543 -3.4353 H 0 0 0 0 0 0 -7.3226 2.5832 -2.9346 C 0 0 0 0 0 0 -8.7438 0.5537 -3.1944 C 0 0 0 0 0 0 -10.2325 0.1669 -3.2113 C 0 0 0 0 0 0 -10.7754 -0.3037 -4.5716 C 0 0 0 0 0 0 -10.2972 0.4829 -5.8035 C 0 0 0 0 0 0 -10.0696 1.9844 -5.5687 C 0 0 0 0 0 0 -8.6799 2.3047 -4.9863 C 0 0 0 0 0 0 -8.8972 4.0362 -1.9193 O 0 0 0 0 0 0 -6.2428 7.0238 -3.3680 C 0 0 0 0 0 0 -4.8746 6.7499 -3.5812 C 0 0 0 0 0 0 -4.3612 6.6494 -4.8889 C 0 0 0 0 0 0 -5.2122 6.8341 -5.9950 C 0 0 0 0 0 0 -6.5739 7.1274 -5.7914 C 0 0 0 0 0 0 -7.0844 7.2253 -4.4825 C 0 0 0 0 0 0 -7.3494 9.6317 -1.8664 C 0 0 0 0 0 0 -6.2345 10.2429 -2.4795 C 0 0 0 0 0 0 -6.3159 11.5682 -2.9487 C 0 0 0 0 0 0 -7.5153 12.2921 -2.8106 C 0 0 0 0 0 0 -8.6335 11.6879 -2.2055 C 0 0 0 0 0 0 -8.5512 10.3621 -1.7374 C 0 0 0 0 0 0 -7.6995 4.2335 1.4170 C 0 0 0 0 0 0 -10.2803 8.6364 3.2951 H 0 0 0 0 0 0 -8.9128 8.1638 4.3107 H 0 0 0 0 0 0 -8.8339 9.6500 3.3685 H 0 0 0 0 0 0 -8.7107 5.9547 3.2044 H 0 0 0 0 0 0 -8.3766 9.5893 0.9481 H 0 0 0 0 0 0 -6.3901 4.0310 -0.7305 H 0 0 0 0 0 0 -5.5992 4.6838 -2.0982 H 0 0 0 0 0 0 -7.0403 2.0434 -2.0294 H 0 0 0 0 0 0 -6.4662 2.5185 -3.6085 H 0 0 0 0 0 0 -8.3946 0.3752 -2.1762 H 0 0 0 0 0 0 -8.1482 -0.0988 -3.8356 H 0 0 0 0 0 0 -10.8383 0.9922 -2.8327 H 0 0 0 0 0 0 -10.3937 -0.6454 -2.4997 H 0 0 0 0 0 0 -10.5283 -1.3568 -4.7191 H 0 0 0 0 0 0 -11.8660 -0.2727 -4.5295 H 0 0 0 0 0 0 -9.3879 0.0302 -6.2026 H 0 0 0 0 0 0 -11.0416 0.3541 -6.5920 H 0 0 0 0 0 0 -10.8712 2.4189 -4.9688 H 0 0 0 0 0 0 -10.1376 2.4787 -6.5398 H 0 0 0 0 0 0 -8.5045 3.3710 -5.1337 H 0 0 0 0 0 0 -7.9019 1.7938 -5.5566 H 0 0 0 0 0 0 -9.0148 4.8774 -1.4829 H 0 0 0 0 0 0 -4.2116 6.6292 -2.7360 H 0 0 0 0 0 0 -3.3101 6.4497 -5.0440 H 0 0 0 0 0 0 -4.8148 6.7757 -6.9990 H 0 0 0 0 0 0 -7.2217 7.2992 -6.6396 H 0 0 0 0 0 0 -8.1251 7.4756 -4.3312 H 0 0 0 0 0 0 -5.3079 9.6984 -2.5903 H 0 0 0 0 0 0 -5.4569 12.0306 -3.4134 H 0 0 0 0 0 0 -7.5772 13.3100 -3.1689 H 0 0 0 0 0 0 -9.5550 12.2425 -2.1011 H 0 0 0 0 0 0 -9.4194 9.9080 -1.2823 H 0 0 0 0 0 0 -8.1754 3.6671 0.6189 H 0 0 0 0 0 0 -6.6416 3.9767 1.4741 H 0 0 0 0 0 0 -8.1564 3.9047 2.3513 H 0 0 0 0 0 0 -8.5425 1.9878 -3.5389 N 0 3 0 0 0 0 -9.2548 2.5170 -3.0374 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 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 39 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 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 21 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 70 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 70 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 70 1 0 0 0 21 56 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 24 58 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 26 60 1 0 0 0 27 61 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 66 1 0 0 0 34 67 1 0 0 0 34 68 1 0 0 0 34 69 1 0 0 0 70 71 1 0 0 0 M CHG 1 70 1 M END > ZINC01894950 > 12_S_21_14_11_13 > 54.0401 > 8.7339e-05 > 1 > 12_S_21_14_11_13 $$$$ ZINC01928674 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -13.8251 0.8935 -1.1166 C 0 0 0 0 0 0 -12.3073 0.7118 -1.1744 C 0 0 0 0 0 0 -11.7104 1.6627 -0.3052 O 0 0 0 0 0 0 -10.3367 1.6765 -0.1969 C 0 0 0 0 0 0 -9.7761 2.6258 0.6786 C 0 0 0 0 0 0 -8.3826 2.7131 0.8559 C 0 0 0 0 0 0 -7.5134 1.8461 0.1533 C 0 0 0 0 0 0 -8.0749 0.8932 -0.7289 C 0 0 0 0 0 0 -9.4696 0.8070 -0.9022 C 0 0 0 0 0 0 -6.0943 1.9320 0.3315 N 0 0 0 0 0 0 -5.2916 0.8653 0.5674 C 0 0 0 0 0 0 -5.6454 -0.3138 0.6235 O 0 0 0 0 0 0 -3.9418 1.3878 0.7103 C 0 0 0 0 0 0 -4.0260 2.6957 0.4970 C 0 0 0 0 0 0 -5.3965 3.0879 0.2782 C 0 0 0 0 0 0 -5.8456 4.2213 0.0903 O 0 0 0 0 0 0 -2.7712 3.9475 0.4460 S 0 0 0 0 0 0 -2.8788 4.4843 -1.2296 C 0 0 0 0 0 0 -2.3013 3.7044 -2.2511 C 0 0 0 0 0 0 -2.3890 4.1273 -3.5922 C 0 0 0 0 0 0 -3.0530 5.3289 -3.9098 C 0 0 0 0 0 0 -3.6286 6.1084 -2.8867 C 0 0 0 0 0 0 -3.5394 5.6873 -1.5454 C 0 0 0 0 0 0 -2.7728 0.6506 0.9052 N 0 0 0 0 0 0 -2.5387 -0.4635 1.6302 C 0 0 0 0 0 0 -3.4265 -0.9590 2.6122 C 0 0 0 0 0 0 -3.1034 -2.1159 3.3443 C 0 0 0 0 0 0 -1.8845 -2.7767 3.1116 C 0 0 0 0 0 0 -0.9839 -2.2754 2.1531 C 0 0 0 0 0 0 -1.3002 -1.1105 1.4096 C 0 0 0 0 0 0 -0.4612 -0.5471 0.4661 O 0 0 0 0 0 0 0.7771 -1.1857 0.1939 C 0 0 0 0 0 0 1.4998 -0.3830 -0.8891 C 0 0 0 0 0 0 -14.1088 1.8984 -1.4298 H 0 0 0 0 0 0 -14.3292 0.1822 -1.7707 H 0 0 0 0 0 0 -14.1968 0.7409 -0.1032 H 0 0 0 0 0 0 -11.9589 0.8598 -2.1977 H 0 0 0 0 0 0 -12.0472 -0.3021 -0.8661 H 0 0 0 0 0 0 -10.4263 3.2964 1.2206 H 0 0 0 0 0 0 -7.9903 3.4564 1.5352 H 0 0 0 0 0 0 -7.4399 0.2138 -1.2793 H 0 0 0 0 0 0 -9.8480 0.0612 -1.5835 H 0 0 0 0 0 0 -1.7925 2.7831 -2.0081 H 0 0 0 0 0 0 -1.9483 3.5300 -4.3772 H 0 0 0 0 0 0 -3.1235 5.6524 -4.9387 H 0 0 0 0 0 0 -4.1434 7.0269 -3.1290 H 0 0 0 0 0 0 -3.9916 6.2774 -0.7609 H 0 0 0 0 0 0 -1.9233 1.0033 0.4850 H 0 0 0 0 0 0 -4.3603 -0.4628 2.8244 H 0 0 0 0 0 0 -3.7930 -2.4931 4.0857 H 0 0 0 0 0 0 -1.6369 -3.6656 3.6739 H 0 0 0 0 0 0 -0.0541 -2.8031 2.0101 H 0 0 0 0 0 0 1.3927 -1.2245 1.0940 H 0 0 0 0 0 0 0.6119 -2.2065 -0.1544 H 0 0 0 0 0 0 0.9072 -0.3390 -1.8031 H 0 0 0 0 0 0 1.6855 0.6394 -0.5593 H 0 0 0 0 0 0 2.4607 -0.8357 -1.1343 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 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 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 24 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 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 47 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 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01928674 > 58.3837 > 7.38376e-05 > 1 $$$$ ZINC01928675 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.6868 -5.0297 6.1405 C 0 0 0 0 0 0 -1.4354 -3.9120 5.4124 C 0 0 0 0 0 0 -0.5973 -3.4112 4.3809 O 0 0 0 0 0 0 -1.0867 -2.4118 3.5692 C 0 0 0 0 0 0 -0.2527 -1.9756 2.5225 C 0 0 0 0 0 0 -0.6704 -0.9603 1.6415 C 0 0 0 0 0 0 -1.9389 -0.3641 1.7853 C 0 0 0 0 0 0 -2.7722 -0.7852 2.8462 C 0 0 0 0 0 0 -2.3552 -1.8027 3.7258 C 0 0 0 0 0 0 -2.2748 0.6239 0.9283 N 0 0 0 0 0 0 -3.5266 1.1841 0.6669 C 0 0 0 0 0 0 -3.7878 2.4557 0.3895 C 0 0 0 0 0 0 -5.1938 2.6407 0.1275 C 0 0 0 0 0 0 -5.7834 3.6823 -0.1703 O 0 0 0 0 0 0 -5.7301 1.4070 0.2575 N 0 0 0 0 0 0 -4.7923 0.4759 0.5606 C 0 0 0 0 0 0 -4.9830 -0.7324 0.7082 O 0 0 0 0 0 0 -7.1244 1.1203 0.0935 C 0 0 0 0 0 0 -7.5511 0.0353 -0.7080 C 0 0 0 0 0 0 -8.9213 -0.2480 -0.8656 C 0 0 0 0 0 0 -9.8990 0.5515 -0.2250 C 0 0 0 0 0 0 -9.4729 1.6321 0.5702 C 0 0 0 0 0 0 -8.1041 1.9169 0.7316 C 0 0 0 0 0 0 -11.2582 0.3474 -0.3234 O 0 0 0 0 0 0 -11.7204 -0.7361 -1.1163 C 0 0 0 0 0 0 -13.2491 -0.7516 -1.0653 C 0 0 0 0 0 0 -2.7213 3.8676 0.2974 S 0 0 0 0 0 0 -3.3067 4.8237 1.6571 C 0 0 0 0 0 0 -2.9310 4.4736 2.9691 C 0 0 0 0 0 0 -3.4031 5.2299 4.0600 C 0 0 0 0 0 0 -4.2498 6.3343 3.8375 C 0 0 0 0 0 0 -4.6241 6.6829 2.5245 C 0 0 0 0 0 0 -4.1508 5.9284 1.4330 C 0 0 0 0 0 0 -1.2930 -5.4469 6.9445 H 0 0 0 0 0 0 -0.4340 -5.8392 5.4555 H 0 0 0 0 0 0 0.2406 -4.6579 6.5766 H 0 0 0 0 0 0 -1.6862 -3.1186 6.1181 H 0 0 0 0 0 0 -2.3633 -4.3046 4.9932 H 0 0 0 0 0 0 0.7187 -2.4300 2.3943 H 0 0 0 0 0 0 -0.0059 -0.6540 0.8472 H 0 0 0 0 0 0 -3.7401 -0.3371 3.0076 H 0 0 0 0 0 0 -3.0305 -2.0955 4.5144 H 0 0 0 0 0 0 -1.4911 1.0933 0.4989 H 0 0 0 0 0 0 -6.8297 -0.5953 -1.2080 H 0 0 0 0 0 0 -9.1947 -1.0882 -1.4843 H 0 0 0 0 0 0 -10.2087 2.2511 1.0619 H 0 0 0 0 0 0 -7.8173 2.7566 1.3484 H 0 0 0 0 0 0 -11.3890 -0.6206 -2.1494 H 0 0 0 0 0 0 -11.3310 -1.6810 -0.7341 H 0 0 0 0 0 0 -13.6519 -1.5699 -1.6620 H 0 0 0 0 0 0 -13.6031 -0.8755 -0.0418 H 0 0 0 0 0 0 -13.6608 0.1809 -1.4516 H 0 0 0 0 0 0 -2.2830 3.6260 3.1393 H 0 0 0 0 0 0 -3.1166 4.9630 5.0670 H 0 0 0 0 0 0 -4.6141 6.9137 4.6741 H 0 0 0 0 0 0 -5.2775 7.5261 2.3526 H 0 0 0 0 0 0 -4.4472 6.1868 0.4262 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 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 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01928675 > 54.9987 > 9.31307e-05 > 1 $$$$ ZINC01928695 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.6634 3.8380 15.0833 C 0 0 0 0 0 0 -2.2184 3.8604 13.6200 C 0 0 0 0 0 0 -3.3588 3.6417 12.8031 O 0 0 0 0 0 0 -3.1881 3.6180 11.4359 C 0 0 0 0 0 0 -4.3366 3.3911 10.6541 C 0 0 0 0 0 0 -4.2595 3.3478 9.2495 C 0 0 0 0 0 0 -3.0210 3.5346 8.5916 C 0 0 0 0 0 0 -1.8661 3.7647 9.3759 C 0 0 0 0 0 0 -1.9465 3.8051 10.7811 C 0 0 0 0 0 0 -2.9381 3.4908 7.1613 N 0 0 0 0 0 0 -2.0051 2.7860 6.4756 C 0 0 0 0 0 0 -1.1328 2.0657 6.9645 O 0 0 0 0 0 0 -2.2630 3.0222 5.0640 C 0 0 0 0 0 0 -3.3470 3.7874 5.0079 C 0 0 0 0 0 0 -3.7891 4.1387 6.3356 C 0 0 0 0 0 0 -4.7168 4.8840 6.6599 O 0 0 0 0 0 0 -4.2613 4.4047 3.6185 S 0 0 0 0 0 0 -5.8598 3.7193 3.9091 C 0 0 0 0 0 0 -6.0877 2.3506 3.6672 C 0 0 0 0 0 0 -7.3610 1.7973 3.9054 C 0 0 0 0 0 0 -8.4082 2.6127 4.3833 C 0 0 0 0 0 0 -8.1758 3.9832 4.6232 C 0 0 0 0 0 0 -6.9033 4.5368 4.3833 C 0 0 0 0 0 0 -9.7757 2.0175 4.6480 C 0 0 0 0 0 0 -1.5863 2.4549 3.9829 N 0 0 0 0 0 0 -0.2785 2.1677 3.8120 C 0 0 0 0 0 0 0.7474 2.6819 4.6376 C 0 0 0 0 0 0 2.0929 2.3574 4.3869 C 0 0 0 0 0 0 2.4246 1.5292 3.3004 C 0 0 0 0 0 0 1.4114 1.0329 2.4589 C 0 0 0 0 0 0 0.0521 1.3534 2.7031 C 0 0 0 0 0 0 -0.9940 0.9189 1.9106 O 0 0 0 0 0 0 -0.6977 0.0640 0.8161 C 0 0 0 0 0 0 -3.1127 2.8781 15.3386 H 0 0 0 0 0 0 -1.8183 4.0024 15.7517 H 0 0 0 0 0 0 -3.4022 4.6158 15.2772 H 0 0 0 0 0 0 -1.4736 3.0810 13.4511 H 0 0 0 0 0 0 -1.7642 4.8254 13.3895 H 0 0 0 0 0 0 -5.2900 3.2489 11.1409 H 0 0 0 0 0 0 -5.1641 3.1725 8.6847 H 0 0 0 0 0 0 -0.9034 3.9079 8.9067 H 0 0 0 0 0 0 -1.0368 3.9801 11.3337 H 0 0 0 0 0 0 -5.2878 1.7238 3.3016 H 0 0 0 0 0 0 -7.5288 0.7458 3.7217 H 0 0 0 0 0 0 -8.9681 4.6154 4.9977 H 0 0 0 0 0 0 -6.7221 5.5836 4.5802 H 0 0 0 0 0 0 -9.9658 1.1672 3.9924 H 0 0 0 0 0 0 -9.8436 1.6769 5.6815 H 0 0 0 0 0 0 -10.5607 2.7549 4.4772 H 0 0 0 0 0 0 -2.1244 2.2508 3.1514 H 0 0 0 0 0 0 0.5237 3.3333 5.4674 H 0 0 0 0 0 0 2.8691 2.7470 5.0295 H 0 0 0 0 0 0 3.4582 1.2795 3.1081 H 0 0 0 0 0 0 1.7056 0.4095 1.6293 H 0 0 0 0 0 0 -0.2257 -0.8615 1.1488 H 0 0 0 0 0 0 -0.0537 0.5579 0.0871 H 0 0 0 0 0 0 -1.6240 -0.2038 0.3079 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 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 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 25 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 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 47 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 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 > ZINC01928695 > 58.5084 > 0.000118953 > 1 $$$$ ZINC01932081 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 5.2153 -8.4376 2.3440 C 0 0 0 0 0 0 5.7964 -7.6234 1.2066 C 0 0 0 0 0 0 5.3753 -7.8599 -0.1187 C 0 0 0 0 0 0 5.9096 -7.0987 -1.1765 C 0 0 0 0 0 0 6.8614 -6.0962 -0.9101 C 0 0 0 0 0 0 7.2856 -5.8579 0.4123 C 0 0 0 0 0 0 6.7522 -6.6200 1.4697 C 0 0 0 0 0 0 7.5268 -5.1385 -2.2347 S 0 0 0 0 0 0 6.8239 -3.5328 -1.9312 C 0 0 0 0 0 0 7.3773 -2.3222 -1.8107 C 0 0 0 0 0 0 6.2740 -1.3969 -1.5969 C 0 0 0 0 0 0 6.3276 -0.1837 -1.3886 O 0 0 0 0 0 0 5.1449 -2.1292 -1.6476 N 0 0 0 0 0 0 5.3847 -3.4344 -1.8541 C 0 0 0 0 0 0 4.5342 -4.3195 -1.9564 O 0 0 0 0 0 0 3.8006 -1.5687 -1.4735 C 0 0 0 0 0 0 3.3660 -1.5935 0.0011 C 0 0 0 0 0 0 1.9758 -1.0202 0.1877 C 0 0 0 0 0 0 0.8464 -1.8608 0.1020 C 0 0 0 0 0 0 -0.4461 -1.3269 0.2701 C 0 0 0 0 0 0 -0.6133 0.0486 0.5227 C 0 0 0 0 0 0 0.5127 0.8906 0.6057 C 0 0 0 0 0 0 1.8056 0.3575 0.4377 C 0 0 0 0 0 0 8.7300 -1.9560 -1.8345 N 0 0 0 0 0 0 9.2102 -0.6415 -2.2628 C 0 0 0 0 0 0 9.7987 0.1415 -1.0808 C 0 0 0 0 0 0 10.7992 -0.6866 -0.2926 C 0 0 0 0 0 0 11.7324 -0.0488 0.5506 C 0 0 0 0 0 0 12.6651 -0.8125 1.2778 C 0 0 0 0 0 0 12.6679 -2.2157 1.1641 C 0 0 0 0 0 0 11.7354 -2.8562 0.3254 C 0 0 0 0 0 0 10.7955 -2.0979 -0.4032 C 0 0 0 0 0 0 9.7917 -2.8106 -1.3018 C 0 0 0 0 0 0 5.9273 -8.5266 3.1650 H 0 0 0 0 0 0 4.3110 -7.9611 2.7232 H 0 0 0 0 0 0 4.9594 -9.4440 2.0112 H 0 0 0 0 0 0 4.6370 -8.6198 -0.3308 H 0 0 0 0 0 0 5.5772 -7.2720 -2.1896 H 0 0 0 0 0 0 8.0157 -5.0907 0.6208 H 0 0 0 0 0 0 7.0777 -6.4292 2.4822 H 0 0 0 0 0 0 3.0845 -2.1269 -2.0798 H 0 0 0 0 0 0 3.7716 -0.5447 -1.8508 H 0 0 0 0 0 0 4.0689 -1.0255 0.6126 H 0 0 0 0 0 0 3.3812 -2.6154 0.3836 H 0 0 0 0 0 0 0.9684 -2.9163 -0.0959 H 0 0 0 0 0 0 -1.3092 -1.9731 0.2035 H 0 0 0 0 0 0 -1.6048 0.4579 0.6508 H 0 0 0 0 0 0 0.3853 1.9462 0.7968 H 0 0 0 0 0 0 2.6655 1.0093 0.4983 H 0 0 0 0 0 0 9.9913 -0.7974 -3.0088 H 0 0 0 0 0 0 8.4430 -0.0566 -2.7703 H 0 0 0 0 0 0 8.9972 0.4434 -0.4052 H 0 0 0 0 0 0 10.2727 1.0562 -1.4382 H 0 0 0 0 0 0 11.7359 1.0279 0.6424 H 0 0 0 0 0 0 13.3792 -0.3211 1.9227 H 0 0 0 0 0 0 13.3851 -2.8006 1.7216 H 0 0 0 0 0 0 11.7433 -3.9336 0.2444 H 0 0 0 0 0 0 9.3635 -3.6197 -0.7117 H 0 0 0 0 0 0 10.3259 -3.2742 -2.1323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 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 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 49 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 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 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01932081 > 40.2627 > 8.28872e-05 > 1 $$$$ ZINC02006239 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 13.0736 -5.1918 3.8674 C 0 0 0 0 0 0 13.4341 -5.2696 2.5110 C 0 0 0 0 0 0 12.4888 -5.6793 1.5509 C 0 0 0 0 0 0 11.1632 -6.0112 1.9271 C 0 0 0 0 0 0 10.8227 -5.9397 3.3022 C 0 0 0 0 0 0 11.7679 -5.5307 4.2628 C 0 0 0 0 0 0 10.1482 -6.4650 0.8582 C 0 0 0 0 0 0 10.2119 -7.9918 0.6813 C 0 0 0 0 0 0 10.0953 -8.8455 1.8045 C 0 0 0 0 0 0 10.1370 -10.2453 1.6571 C 0 0 0 0 0 0 10.2909 -10.8150 0.3808 C 0 0 0 0 0 0 10.4020 -9.9827 -0.7472 C 0 0 0 0 0 0 10.3618 -8.5827 -0.5994 C 0 0 0 0 0 0 8.6786 -6.0071 1.1562 C 0 0 0 0 0 0 7.6574 -6.4938 0.0965 C 0 0 0 0 0 0 6.2307 -6.0143 0.4006 C 0 0 0 0 0 0 7.0810 -4.0545 1.6046 C 0 0 0 0 0 0 8.5329 -4.4731 1.3326 C 0 0 0 0 0 0 4.7828 -4.0266 0.6471 C 0 0 0 0 0 0 4.6514 -2.5418 0.2624 C 0 0 0 0 0 0 3.2009 -2.0446 0.2932 C 0 0 0 0 0 0 3.2237 -0.6775 -0.0782 O 0 0 0 0 0 0 2.0310 0.0121 -0.1218 C 0 0 0 0 0 0 0.7673 -0.5577 0.1748 C 0 0 0 0 0 0 -0.4000 0.2276 0.1091 C 0 0 0 0 0 0 -0.3263 1.5856 -0.2492 C 0 0 0 0 0 0 0.9304 2.1581 -0.5703 C 0 0 0 0 0 0 2.0946 1.3708 -0.4915 C 0 0 0 0 0 0 1.0405 3.4761 -0.9506 O 0 0 0 0 0 0 -0.1886 4.0817 -1.3386 C 0 0 0 0 0 0 -1.2788 3.7370 -0.3116 C 0 0 0 0 0 0 -1.4835 2.3281 -0.2886 O 0 0 0 0 0 0 10.4248 -5.8065 -0.3625 O 0 0 0 0 0 0 13.8017 -4.8822 4.6042 H 0 0 0 0 0 0 14.4413 -5.0202 2.2075 H 0 0 0 0 0 0 12.8076 -5.7397 0.5217 H 0 0 0 0 0 0 9.8379 -6.2060 3.6501 H 0 0 0 0 0 0 11.4965 -5.4834 5.3081 H 0 0 0 0 0 0 9.9821 -8.4380 2.7970 H 0 0 0 0 0 0 10.0583 -10.8849 2.5251 H 0 0 0 0 0 0 10.3285 -11.8895 0.2676 H 0 0 0 0 0 0 10.5215 -10.4211 -1.7281 H 0 0 0 0 0 0 10.4412 -7.9776 -1.4904 H 0 0 0 0 0 0 8.3723 -6.4756 2.0913 H 0 0 0 0 0 0 7.6567 -7.5838 0.0452 H 0 0 0 0 0 0 7.9508 -6.1519 -0.8974 H 0 0 0 0 0 0 5.8657 -6.4785 1.3191 H 0 0 0 0 0 0 5.5711 -6.3492 -0.4022 H 0 0 0 0 0 0 7.0462 -2.9679 1.6848 H 0 0 0 0 0 0 6.7519 -4.4476 2.5686 H 0 0 0 0 0 0 9.1634 -4.1185 2.1484 H 0 0 0 0 0 0 8.8936 -3.9542 0.4430 H 0 0 0 0 0 0 4.4098 -4.1960 1.6593 H 0 0 0 0 0 0 4.1321 -4.5994 -0.0167 H 0 0 0 0 0 0 5.0513 -2.3780 -0.7396 H 0 0 0 0 0 0 5.2345 -1.9115 0.9339 H 0 0 0 0 0 0 2.7833 -2.1592 1.2952 H 0 0 0 0 0 0 2.5886 -2.6172 -0.4057 H 0 0 0 0 0 0 0.6596 -1.5924 0.4592 H 0 0 0 0 0 0 -1.3605 -0.2078 0.3424 H 0 0 0 0 0 0 3.0484 1.8185 -0.7273 H 0 0 0 0 0 0 -0.0481 5.1612 -1.3960 H 0 0 0 0 0 0 -0.4724 3.7393 -2.3348 H 0 0 0 0 0 0 -0.9991 4.0872 0.6831 H 0 0 0 0 0 0 -2.2169 4.2262 -0.5743 H 0 0 0 0 0 0 11.3038 -6.0560 -0.6082 H 0 0 0 0 0 0 6.1771 -4.5336 0.5239 N 0 3 0 0 0 0 6.5450 -4.1707 -0.3462 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 18 1 0 0 0 14 15 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 16 67 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 17 67 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 67 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 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 59 1 0 0 0 25 26 1 0 0 0 25 60 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 61 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 31 65 1 0 0 0 33 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC02006239 > 52.3281 > 6.97524e-05 > 1 $$$$ ZINC02083424 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 0.7206 5.4114 1.6353 C 0 0 0 0 0 0 -0.2832 4.3428 1.2511 C 0 0 0 0 0 0 0.0227 2.9863 1.4466 C 0 0 0 0 0 0 -0.9064 1.9827 1.1042 C 0 0 0 0 0 0 -2.1602 2.3562 0.5425 C 0 0 0 0 0 0 -2.4876 3.7360 0.3407 C 0 0 0 0 0 0 -1.5275 4.7070 0.7083 C 0 0 0 0 0 0 -3.8049 3.8191 -0.2189 C 0 0 0 0 0 0 -4.2618 2.5335 -0.3229 C 0 0 0 0 0 0 -3.2662 1.6313 0.0729 N 0 0 0 0 0 0 -3.3735 0.1765 -0.0217 C 0 0 0 0 0 0 -2.7626 -0.3495 -1.3361 C 0 0 1 0 0 0 -1.7105 -0.0661 -1.3827 H 0 0 0 0 0 0 -2.9152 -1.8696 -1.5169 C 0 0 0 0 0 0 -1.2609 -2.3128 -3.3438 C 0 0 0 0 0 0 -0.5794 -3.5559 -2.7936 C 0 0 0 0 0 0 -0.1331 -4.5721 -3.5481 C 0 0 0 0 0 0 -3.5671 -3.3058 -3.4481 C 0 0 0 0 0 0 -3.6215 -3.3282 -4.9648 C 0 0 0 0 0 0 -3.1701 -4.3369 -5.7266 C 0 0 0 0 0 0 -3.4047 0.2477 -2.4486 O 0 0 0 0 0 0 -5.5603 2.0926 -0.8256 C 0 0 0 0 0 0 -6.4872 1.4569 0.0289 C 0 0 0 0 0 0 -7.7433 1.0450 -0.4570 C 0 0 0 0 0 0 -8.0879 1.2780 -1.8018 C 0 0 0 0 0 0 -7.1790 1.9309 -2.6556 C 0 0 0 0 0 0 -5.9232 2.3403 -2.1669 C 0 0 0 0 0 0 -4.4552 5.0866 -0.5630 C 0 0 0 0 0 0 -5.7747 5.3464 -0.1343 C 0 0 0 0 0 0 -6.4093 6.5572 -0.4728 C 0 0 0 0 0 0 -5.7289 7.5173 -1.2454 C 0 0 0 0 0 0 -4.4146 7.2637 -1.6811 C 0 0 0 0 0 0 -3.7813 6.0519 -1.3430 C 0 0 0 0 0 0 -0.5171 0.5459 1.4082 C 0 0 0 0 0 0 1.3945 5.6149 0.8027 H 0 0 0 0 0 0 0.2199 6.3418 1.9056 H 0 0 0 0 0 0 1.3189 5.0962 2.4910 H 0 0 0 0 0 0 0.9779 2.7226 1.8807 H 0 0 0 0 0 0 -1.7668 5.7525 0.5777 H 0 0 0 0 0 0 -2.9072 -0.2802 0.8471 H 0 0 0 0 0 0 -4.4170 -0.1235 0.0506 H 0 0 0 0 0 0 -2.2547 -2.4228 -0.8485 H 0 0 0 0 0 0 -3.9325 -2.1423 -1.2307 H 0 0 0 0 0 0 -1.1818 -2.3060 -4.4323 H 0 0 0 0 0 0 -0.7094 -1.4339 -3.0078 H 0 0 0 0 0 0 -0.4425 -3.6129 -1.7225 H 0 0 0 0 0 0 -0.2329 -4.5724 -4.6251 H 0 0 0 0 0 0 0.3495 -5.4298 -3.0984 H 0 0 0 0 0 0 -3.2365 -4.2714 -3.0612 H 0 0 0 0 0 0 -4.5918 -3.1631 -3.1007 H 0 0 0 0 0 0 -4.0616 -2.4666 -5.4501 H 0 0 0 0 0 0 -2.7265 -5.2248 -5.2975 H 0 0 0 0 0 0 -3.2414 -4.2935 -6.8054 H 0 0 0 0 0 0 -3.6052 1.1522 -2.2170 H 0 0 0 0 0 0 -6.2376 1.2941 1.0678 H 0 0 0 0 0 0 -8.4497 0.5649 0.2054 H 0 0 0 0 0 0 -9.0575 0.9755 -2.1725 H 0 0 0 0 0 0 -7.4530 2.1340 -3.6813 H 0 0 0 0 0 0 -5.2443 2.8662 -2.8232 H 0 0 0 0 0 0 -6.3075 4.6178 0.4597 H 0 0 0 0 0 0 -7.4185 6.7501 -0.1381 H 0 0 0 0 0 0 -6.2153 8.4474 -1.5036 H 0 0 0 0 0 0 -3.8928 7.9997 -2.2759 H 0 0 0 0 0 0 -2.7753 5.8669 -1.6906 H 0 0 0 0 0 0 -1.1730 0.1284 2.1722 H 0 0 0 0 0 0 -0.5434 -0.0780 0.5190 H 0 0 0 0 0 0 0.4984 0.4898 1.8026 H 0 0 0 0 0 0 -2.6936 -2.2115 -2.9455 N 0 3 0 0 0 0 -3.0431 -1.3494 -3.3650 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 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 39 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 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 21 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 68 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 68 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 68 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC02083424 > 12_S_21_14_11_13 > 40.5276 > 9.92586e-05 > 1 > 12_S_21_14_11_13 $$$$ ZINC02134453 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 4.8649 10.6501 -2.2505 C 0 0 0 0 0 0 5.4966 9.2578 -1.9657 C 0 0 1 0 0 0 6.7511 9.1069 -2.8687 C 0 0 0 0 0 0 7.9101 10.0239 -2.4645 C 0 0 0 0 0 0 8.3150 9.7696 -1.0042 C 0 0 0 0 0 0 7.1593 9.9401 0.0264 C 0 0 1 0 0 0 5.9228 9.0785 -0.4581 C 0 0 1 0 0 0 6.2950 8.0570 -0.3945 H 0 0 0 0 0 0 4.6854 9.0951 0.4836 C 0 0 0 0 0 0 3.6198 8.0698 0.0793 C 0 0 0 0 0 0 3.2381 8.2487 -1.3756 C 0 0 0 0 0 0 1.9732 8.4796 -1.7651 C 0 0 0 0 0 0 4.4069 8.1889 -2.3548 C 0 0 2 0 0 0 4.0180 8.4660 -3.3366 H 0 0 0 0 0 0 4.9088 6.7277 -2.5163 C 0 0 0 0 0 0 3.8057 5.7160 -2.8776 C 0 0 0 0 0 0 4.3567 4.3260 -3.0710 C 0 0 0 0 0 0 4.5449 3.6441 -4.3073 C 0 0 0 0 0 0 5.0676 2.4192 -4.0092 C 0 0 0 0 0 0 5.2171 2.2840 -2.6653 O 0 0 0 0 0 0 4.7943 3.4539 -2.1103 C 0 0 0 0 0 0 4.8686 3.5091 -0.6264 C 0 0 0 0 0 0 4.3236 2.1746 1.3944 C 0 0 0 0 0 0 3.6459 0.8903 1.8147 C 0 0 0 0 0 0 2.2653 0.8816 2.1114 C 0 0 0 0 0 0 1.6310 -0.3206 2.4789 C 0 0 0 0 0 0 2.3717 -1.5154 2.5511 C 0 0 0 0 0 0 3.7487 -1.5095 2.2594 C 0 0 0 0 0 0 4.3868 -0.3093 1.8916 C 0 0 0 0 0 0 7.7026 9.3784 1.3665 C 0 0 0 0 0 0 6.8518 11.4483 0.2626 C 0 0 0 0 0 0 7.4003 12.3409 -0.3848 O 0 0 0 0 0 0 5.9778 11.6753 1.2569 O 0 0 0 0 0 0 5.6285 13.0112 1.5747 C 0 0 0 0 0 0 3.9904 10.8509 -1.6334 H 0 0 0 0 0 0 5.5492 11.4797 -2.0985 H 0 0 0 0 0 0 4.5380 10.7265 -3.2879 H 0 0 0 0 0 0 6.4912 9.2790 -3.9142 H 0 0 0 0 0 0 7.1470 8.0947 -2.8162 H 0 0 0 0 0 0 7.6589 11.0712 -2.6269 H 0 0 0 0 0 0 8.7659 9.8318 -3.1127 H 0 0 0 0 0 0 9.1498 10.4257 -0.7499 H 0 0 0 0 0 0 8.7177 8.7585 -0.9363 H 0 0 0 0 0 0 4.2204 10.0800 0.4885 H 0 0 0 0 0 0 4.9766 8.8992 1.5141 H 0 0 0 0 0 0 2.7419 8.1758 0.7183 H 0 0 0 0 0 0 3.9965 7.0591 0.2293 H 0 0 0 0 0 0 1.7245 8.6278 -2.8063 H 0 0 0 0 0 0 1.1651 8.5420 -1.0507 H 0 0 0 0 0 0 5.4253 6.4021 -1.6156 H 0 0 0 0 0 0 5.6394 6.6817 -3.3231 H 0 0 0 0 0 0 3.3054 6.0280 -3.7960 H 0 0 0 0 0 0 3.0362 5.6777 -2.1066 H 0 0 0 0 0 0 4.3269 4.0081 -5.3027 H 0 0 0 0 0 0 5.3748 1.5714 -4.6080 H 0 0 0 0 0 0 4.3543 4.3960 -0.2528 H 0 0 0 0 0 0 5.9120 3.5821 -0.3155 H 0 0 0 0 0 0 3.8332 3.0254 1.8713 H 0 0 0 0 0 0 5.3630 2.1718 1.7287 H 0 0 0 0 0 0 1.6774 1.7882 2.0713 H 0 0 0 0 0 0 0.5749 -0.3308 2.7129 H 0 0 0 0 0 0 1.8840 -2.4373 2.8382 H 0 0 0 0 0 0 4.3138 -2.4296 2.3251 H 0 0 0 0 0 0 5.4472 -0.3280 1.6802 H 0 0 0 0 0 0 7.9420 8.3180 1.2930 H 0 0 0 0 0 0 8.6178 9.8937 1.6630 H 0 0 0 0 0 0 7.0014 9.4956 2.1923 H 0 0 0 0 0 0 5.1742 13.5081 0.7163 H 0 0 0 0 0 0 4.9113 13.0239 2.3951 H 0 0 0 0 0 0 6.5074 13.5804 1.8806 H 0 0 0 0 0 0 4.2529 2.2932 -0.0715 N 0 3 0 0 0 0 4.7182 1.5004 -0.4922 H 0 0 0 0 0 0 3.2867 2.2588 -0.3621 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 13 1 0 0 0 2 3 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 5 43 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 22 71 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 23 71 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 30 65 1 0 0 0 30 66 1 0 0 0 30 67 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 68 1 0 0 0 34 69 1 0 0 0 34 70 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 M CHG 1 71 1 M END > ZINC02134453 > 2_S_7_13_3_1 > 6_R_31_7_5_30 > 7_S_6_2_9_8 > 13_S_2_11_15_14 > 18.3372 > 9.23803e-05 > 1 > 2_S_7_13_3_1 > 6_R_31_7_5_30 > 7_S_6_2_9_8 > 13_S_2_11_15_14 $$$$ ZINC02134455 3D Structure written by MMmdl. 73 76 0 0 1 0 999 V2000 3.0541 -2.6049 -1.1486 C 0 0 0 0 0 0 1.5308 -2.4101 -0.8914 C 0 0 1 0 0 0 1.0034 -1.2541 -1.7805 C 0 0 0 0 0 0 1.0149 -1.5829 -3.2807 C 0 0 0 0 0 0 0.2054 -2.8520 -3.5888 C 0 0 0 0 0 0 0.6551 -4.1089 -2.7884 C 0 0 1 0 0 0 0.7306 -3.7443 -1.2422 C 0 0 2 0 0 0 1.2585 -4.5540 -0.7361 H 0 0 0 0 0 0 -0.6958 -3.7634 -0.6147 C 0 0 0 0 0 0 -0.7298 -3.4158 0.8680 C 0 0 0 0 0 0 -0.1048 -2.0624 1.0550 C 0 0 0 0 0 0 -0.8290 -1.0151 1.4922 C 0 0 0 0 0 0 1.3654 -2.0335 0.6357 C 0 0 2 0 0 0 1.8249 -2.8545 1.1897 H 0 0 0 0 0 0 2.1052 -0.7469 1.1159 C 0 0 0 0 0 0 2.2431 -0.6412 2.6480 C 0 0 0 0 0 0 3.0959 0.5328 3.0632 C 0 0 0 0 0 0 4.4155 0.4758 3.5971 C 0 0 0 0 0 0 4.8103 1.7622 3.8224 C 0 0 0 0 0 0 3.8236 2.6262 3.4686 O 0 0 0 0 0 0 2.7930 1.8673 3.0001 C 0 0 0 0 0 0 1.5971 2.6360 2.5626 C 0 0 0 0 0 0 0.2111 4.5995 3.1891 C 0 0 0 0 0 0 0.0436 5.6246 4.2876 C 0 0 0 0 0 0 -0.8205 5.3648 5.3738 C 0 0 0 0 0 0 -0.9562 6.3105 6.4083 C 0 0 0 0 0 0 -0.2310 7.5160 6.3614 C 0 0 0 0 0 0 0.6285 7.7795 5.2783 C 0 0 0 0 0 0 0.7670 6.8364 4.2418 C 0 0 0 0 0 0 -0.3779 -5.2303 -3.0879 C 0 0 0 0 0 0 1.9889 -4.6862 -3.3341 C 0 0 0 0 0 0 2.5459 -4.2305 -4.3341 O 0 0 0 0 0 0 2.4393 -5.7367 -2.6271 O 0 0 0 0 0 0 3.6347 -6.3779 -3.0343 C 0 0 0 0 0 0 3.4658 -3.4032 -0.5304 H 0 0 0 0 0 0 3.3018 -2.8376 -2.1771 H 0 0 0 0 0 0 3.6414 -1.7095 -0.9690 H 0 0 0 0 0 0 -0.0176 -1.0009 -1.4940 H 0 0 0 0 0 0 1.5922 -0.3516 -1.6187 H 0 0 0 0 0 0 0.5933 -0.7461 -3.8384 H 0 0 0 0 0 0 2.0367 -1.6868 -3.6449 H 0 0 0 0 0 0 -0.8451 -2.6437 -3.3866 H 0 0 0 0 0 0 0.2508 -3.0510 -4.6612 H 0 0 0 0 0 0 -1.3512 -3.0777 -1.1520 H 0 0 0 0 0 0 -1.1455 -4.7514 -0.7041 H 0 0 0 0 0 0 -0.1813 -4.1581 1.4497 H 0 0 0 0 0 0 -1.7579 -3.4273 1.2328 H 0 0 0 0 0 0 -0.4195 -0.0256 1.5918 H 0 0 0 0 0 0 -1.8745 -1.1382 1.7374 H 0 0 0 0 0 0 3.1244 -0.7274 0.7429 H 0 0 0 0 0 0 1.6342 0.1433 0.7020 H 0 0 0 0 0 0 1.2749 -0.5684 3.1408 H 0 0 0 0 0 0 2.7068 -1.5507 3.0339 H 0 0 0 0 0 0 5.0121 -0.4060 3.7902 H 0 0 0 0 0 0 5.7171 2.2095 4.2087 H 0 0 0 0 0 0 1.7822 3.0684 1.5780 H 0 0 0 0 0 0 0.7341 1.9751 2.4721 H 0 0 0 0 0 0 0.4145 5.1021 2.2414 H 0 0 0 0 0 0 -0.7156 4.0361 3.0638 H 0 0 0 0 0 0 -1.3945 4.4500 5.4276 H 0 0 0 0 0 0 -1.6216 6.1184 7.2392 H 0 0 0 0 0 0 -0.3399 8.2437 7.1543 H 0 0 0 0 0 0 1.1764 8.7116 5.2441 H 0 0 0 0 0 0 1.4268 7.0647 3.4160 H 0 0 0 0 0 0 -0.3045 -5.5791 -4.1200 H 0 0 0 0 0 0 -0.2287 -6.0994 -2.4455 H 0 0 0 0 0 0 -1.4071 -4.8955 -2.9600 H 0 0 0 0 0 0 4.4744 -5.6819 -3.0153 H 0 0 0 0 0 0 3.8614 -7.2050 -2.3619 H 0 0 0 0 0 0 3.5365 -6.7767 -4.0449 H 0 0 0 0 0 0 1.3197 3.6978 3.5439 N 0 3 0 0 0 0 2.1675 4.2386 3.6491 H 0 0 0 0 0 0 1.1292 3.2703 4.4385 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 13 1 0 0 0 2 3 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 5 43 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 22 71 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 23 71 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 26 27 1 0 0 0 26 61 1 0 0 0 27 28 2 0 0 0 27 62 1 0 0 0 28 29 1 0 0 0 28 63 1 0 0 0 29 64 1 0 0 0 30 65 1 0 0 0 30 66 1 0 0 0 30 67 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 68 1 0 0 0 34 69 1 0 0 0 34 70 1 0 0 0 71 72 1 0 0 0 71 73 1 0 0 0 M CHG 1 71 1 M END > ZINC02134455 > 2_S_7_13_3_1 > 6_R_31_7_5_30 > 7_R_6_2_9_8 > 13_S_2_11_15_14 > 23.2387 > 0.000120736 > 1 > 2_S_7_13_3_1 > 6_R_31_7_5_30 > 7_R_6_2_9_8 > 13_S_2_11_15_14 $$$$ ZINC02149804 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 -4.4083 -3.4152 5.6361 C 0 0 0 0 0 0 -3.7674 -3.2998 4.2675 C 0 0 0 0 0 0 -2.3967 -2.9982 4.1532 C 0 0 0 0 0 0 -1.8010 -2.8795 2.8838 C 0 0 0 0 0 0 -2.5725 -3.0651 1.7116 C 0 0 0 0 0 0 -3.9504 -3.3556 1.8349 C 0 0 0 0 0 0 -4.5438 -3.4735 3.1056 C 0 0 0 0 0 0 -1.9491 -2.9795 0.3169 C 0 0 1 0 0 0 -2.7225 -2.6737 -0.3909 H 0 0 0 0 0 0 -2.0419 -5.5650 0.2441 C 0 0 0 0 0 0 -1.2401 -6.6615 -0.4491 C 0 0 0 0 0 0 0.0381 -6.5010 -0.8910 C 0 0 0 0 0 0 0.4533 -7.7560 -1.4991 C 0 0 0 0 0 0 1.6335 -8.2194 -2.1267 C 0 0 0 0 0 0 1.7247 -9.5351 -2.6259 C 0 0 0 0 0 0 0.6340 -10.4186 -2.5072 C 0 0 0 0 0 0 -0.5537 -9.9879 -1.8882 C 0 0 0 0 0 0 -0.6316 -8.6733 -1.3961 C 0 0 0 0 0 0 -1.6229 -7.9573 -0.7550 N 0 0 0 0 0 0 -2.5201 -8.3655 -0.5173 H 0 0 0 0 0 0 0.7940 -5.2080 -0.7343 C 0 0 0 0 0 0 0.0330 -4.2313 0.1825 C 0 0 1 0 0 0 0.1883 -4.5188 1.2245 H 0 0 0 0 0 0 0.3288 -2.7450 0.0740 C 0 0 0 0 0 0 1.4504 -2.3024 -0.1410 O 0 0 0 0 0 0 -0.8250 -2.0530 0.2232 N 0 0 0 0 0 0 -1.0854 -0.7174 0.0413 N 0 0 0 0 0 0 -0.2355 0.1951 0.3807 C 0 0 0 0 0 0 -0.4958 1.6290 0.1806 C 0 0 0 0 0 0 -1.7119 2.1005 -0.3650 C 0 0 0 0 0 0 -1.9303 3.4815 -0.5420 C 0 0 0 0 0 0 -0.9328 4.4177 -0.1753 C 0 0 0 0 0 0 0.2763 3.9424 0.3671 C 0 0 0 0 0 0 0.4962 2.5630 0.5449 C 0 0 0 0 0 0 -1.0589 5.7818 -0.3118 O 0 0 0 0 0 0 -2.2646 6.2958 -0.8589 C 0 0 0 0 0 0 -4.7636 -2.4396 5.9697 H 0 0 0 0 0 0 -5.2575 -4.0992 5.6169 H 0 0 0 0 0 0 -3.6957 -3.7883 6.3725 H 0 0 0 0 0 0 -1.8002 -2.8478 5.0434 H 0 0 0 0 0 0 -0.7490 -2.6360 2.8375 H 0 0 0 0 0 0 -4.5750 -3.4817 0.9616 H 0 0 0 0 0 0 -5.6009 -3.6879 3.1898 H 0 0 0 0 0 0 -2.0245 -5.7271 1.3236 H 0 0 0 0 0 0 -3.0802 -5.5879 -0.0891 H 0 0 0 0 0 0 2.4819 -7.5579 -2.2248 H 0 0 0 0 0 0 2.6367 -9.8694 -3.1009 H 0 0 0 0 0 0 0.7106 -11.4264 -2.8905 H 0 0 0 0 0 0 -1.3896 -10.6659 -1.7964 H 0 0 0 0 0 0 0.9557 -4.7793 -1.7250 H 0 0 0 0 0 0 1.7834 -5.4151 -0.3224 H 0 0 0 0 0 0 0.7159 -0.0767 0.8409 H 0 0 0 0 0 0 -2.4910 1.4106 -0.6529 H 0 0 0 0 0 0 -2.8726 3.7994 -0.9613 H 0 0 0 0 0 0 1.0437 4.6492 0.6490 H 0 0 0 0 0 0 1.4370 2.2334 0.9625 H 0 0 0 0 0 0 -2.4268 5.9355 -1.8757 H 0 0 0 0 0 0 -3.1253 6.0370 -0.2409 H 0 0 0 0 0 0 -2.2051 7.3834 -0.9011 H 0 0 0 0 0 0 -1.4065 -4.2787 -0.1210 N 0 3 2 0 0 0 -1.4469 -4.2366 -1.1287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 60 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 60 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 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 22 60 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC02149804 > 8_R_26_60_5_9 > 22_S_60_24_21_23 > 60_R_8_22_10_61 > 34.5197 > 9.35169e-05 > 1 > 8_R_26_60_5_9 > 22_S_60_24_21_23 > 60_R_8_22_10_61 $$$$ ZINC02159864 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -0.7672 2.3019 -0.3843 C 0 0 0 0 0 0 0.2044 1.4634 0.4538 C 0 0 0 0 0 0 -0.0675 1.5806 1.9601 C 0 0 0 0 0 0 0.9108 0.7409 2.7990 C 0 0 0 0 0 0 0.6340 0.8375 4.2945 C 0 0 0 0 0 0 1.4098 1.5939 5.0947 C 0 0 0 0 0 0 1.1693 1.7253 6.5476 C 0 0 0 0 0 0 1.8843 2.4141 7.2686 O 0 0 0 0 0 0 0.1000 1.0355 7.0425 O 0 0 0 0 0 0 -0.7185 0.2395 6.2691 C 0 0 0 0 0 0 -0.4982 0.0942 4.8801 C 0 0 0 0 0 0 -1.3437 -0.7506 4.1277 C 0 0 0 0 0 0 -2.4089 -1.4330 4.7479 C 0 0 0 0 0 0 -2.6426 -1.2731 6.1340 C 0 0 0 0 0 0 -1.7880 -0.4438 6.8943 C 0 0 0 0 0 0 -2.0015 -0.2746 8.3918 C 0 0 0 0 0 0 -3.6604 -1.9524 6.7678 O 0 0 0 0 0 0 -4.7307 -2.3760 5.9855 C 0 0 0 0 0 0 -3.2961 -2.3474 3.9254 C 0 0 0 0 0 0 -5.1100 -4.0493 4.0842 C 0 0 0 0 0 0 -4.4563 -5.1819 3.2606 C 0 0 0 0 0 0 -3.4529 -5.9671 4.0982 C 0 0 0 0 0 0 -2.0957 -6.0071 3.7063 C 0 0 0 0 0 0 -1.1460 -6.6775 4.5002 C 0 0 0 0 0 0 -1.5451 -7.3159 5.6887 C 0 0 0 0 0 0 -2.8965 -7.2921 6.0792 C 0 0 0 0 0 0 -3.8483 -6.6220 5.2875 C 0 0 0 0 0 0 -5.4702 -6.0765 2.5542 C 0 0 0 0 0 0 -6.5851 -6.6209 3.2359 C 0 0 0 0 0 0 -7.5084 -7.4369 2.5544 C 0 0 0 0 0 0 -7.3274 -7.7200 1.1885 C 0 0 0 0 0 0 -6.2184 -7.1906 0.5042 C 0 0 0 0 0 0 -5.2938 -6.3747 1.1836 C 0 0 0 0 0 0 -0.5472 2.2038 -1.4481 H 0 0 0 0 0 0 -1.8003 1.9901 -0.2299 H 0 0 0 0 0 0 -0.6950 3.3604 -0.1313 H 0 0 0 0 0 0 0.1379 0.4198 0.1442 H 0 0 0 0 0 0 1.2260 1.7819 0.2395 H 0 0 0 0 0 0 0.0112 2.6271 2.2602 H 0 0 0 0 0 0 -1.0966 1.2867 2.1642 H 0 0 0 0 0 0 0.9262 -0.3034 2.4864 H 0 0 0 0 0 0 1.9188 1.1134 2.6074 H 0 0 0 0 0 0 2.2443 2.1481 4.6909 H 0 0 0 0 0 0 -1.1770 -0.8790 3.0686 H 0 0 0 0 0 0 -2.0733 0.7838 8.6454 H 0 0 0 0 0 0 -2.9081 -0.7599 8.7509 H 0 0 0 0 0 0 -1.1567 -0.6935 8.9395 H 0 0 0 0 0 0 -5.3792 -2.9929 6.6102 H 0 0 0 0 0 0 -5.2990 -1.5208 5.6122 H 0 0 0 0 0 0 -2.6703 -2.9392 3.2568 H 0 0 0 0 0 0 -3.9487 -1.7279 3.3080 H 0 0 0 0 0 0 -5.7724 -4.4845 4.8322 H 0 0 0 0 0 0 -5.7373 -3.4214 3.4492 H 0 0 0 0 0 0 -3.8940 -4.7040 2.4575 H 0 0 0 0 0 0 -1.7644 -5.5401 2.7891 H 0 0 0 0 0 0 -0.1094 -6.7170 4.1935 H 0 0 0 0 0 0 -0.8167 -7.8411 6.2918 H 0 0 0 0 0 0 -3.2015 -7.8035 6.9823 H 0 0 0 0 0 0 -4.8808 -6.6369 5.6045 H 0 0 0 0 0 0 -6.7525 -6.4394 4.2860 H 0 0 0 0 0 0 -8.3562 -7.8557 3.0789 H 0 0 0 0 0 0 -8.0342 -8.3509 0.6672 H 0 0 0 0 0 0 -6.0757 -7.4182 -0.5432 H 0 0 0 0 0 0 -4.4452 -5.9911 0.6352 H 0 0 0 0 0 0 -4.1004 -3.2288 4.8010 N 0 3 2 0 0 0 -3.4537 -3.8917 5.2145 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 2 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 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 44 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 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 48 1 0 0 0 18 49 1 0 0 0 18 65 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 65 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 65 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 21 54 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02159864 > 65_S_18_19_20_66 > 31.2558 > 9.07875e-05 > 1 > 65_S_18_19_20_66 $$$$ ZINC02197338 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -2.0672 -5.7666 -2.3574 C 0 0 0 0 0 0 -1.5602 -4.9001 -3.5172 C 0 0 0 0 0 0 -0.1861 -4.5805 -3.3428 O 0 0 0 0 0 0 0.1907 -3.4816 -2.6592 C 0 0 0 0 0 0 -0.6405 -2.7210 -2.1560 O 0 0 0 0 0 0 1.6550 -3.2971 -2.5602 C 0 0 0 0 0 0 2.6586 -4.1624 -3.1443 C 0 0 0 0 0 0 3.9333 -3.7692 -2.8468 C 0 0 0 0 0 0 3.9658 -2.3276 -1.8949 S 0 0 0 0 0 0 2.2145 -2.2350 -1.8574 C 0 0 0 0 0 0 1.5373 -1.2339 -1.2251 N 0 0 0 0 0 0 1.9718 -0.2559 -0.4073 C 0 0 0 0 0 0 3.1493 -0.0972 -0.0709 O 0 0 0 0 0 0 0.9075 0.7261 0.1614 C 0 0 0 0 0 0 0.4103 0.2773 1.5548 C 0 0 0 0 0 0 0.4539 -1.0705 2.0020 C 0 0 0 0 0 0 -0.0339 -1.4237 3.2753 C 0 0 0 0 0 0 -0.5793 -0.4413 4.1213 C 0 0 0 0 0 0 -0.6394 0.8961 3.6908 C 0 0 0 0 0 0 -0.1509 1.2486 2.4182 C 0 0 0 0 0 0 -0.2638 0.8727 -0.8340 C 0 0 0 0 0 0 -1.4423 0.0947 -0.7116 C 0 0 0 0 0 0 -2.4878 0.2187 -1.6468 C 0 0 0 0 0 0 -2.3735 1.1236 -2.7176 C 0 0 0 0 0 0 -1.2122 1.9060 -2.8511 C 0 0 0 0 0 0 -0.1664 1.7805 -1.9165 C 0 0 0 0 0 0 1.5956 1.9538 0.2951 O 0 0 0 0 0 0 5.1866 -4.4507 -3.2854 C 0 0 0 0 0 0 4.8541 -5.7919 -3.6485 O 0 0 0 0 0 0 3.7810 -5.9656 -4.5776 C 0 0 0 0 0 0 2.4622 -5.4033 -3.9801 C 0 0 0 0 0 0 3.6776 -7.4876 -4.7612 C 0 0 0 0 0 0 4.1196 -5.3123 -5.9331 C 0 0 0 0 0 0 -1.4842 -6.6834 -2.2678 H 0 0 0 0 0 0 -2.0051 -5.2330 -1.4085 H 0 0 0 0 0 0 -3.1093 -6.0469 -2.5115 H 0 0 0 0 0 0 -2.1675 -3.9996 -3.6238 H 0 0 0 0 0 0 -1.6615 -5.4516 -4.4520 H 0 0 0 0 0 0 0.5356 -1.2135 -1.3878 H 0 0 0 0 0 0 0.8574 -1.8585 1.3836 H 0 0 0 0 0 0 0.0108 -2.4520 3.6040 H 0 0 0 0 0 0 -0.9525 -0.7128 5.0982 H 0 0 0 0 0 0 -1.0610 1.6543 4.3349 H 0 0 0 0 0 0 -0.2103 2.2789 2.0953 H 0 0 0 0 0 0 -1.5589 -0.6117 0.0975 H 0 0 0 0 0 0 -3.3785 -0.3836 -1.5412 H 0 0 0 0 0 0 -3.1767 1.2201 -3.4337 H 0 0 0 0 0 0 -1.1220 2.6054 -3.6697 H 0 0 0 0 0 0 0.7197 2.3885 -2.0341 H 0 0 0 0 0 0 2.4682 1.6843 0.5627 H 0 0 0 0 0 0 5.9147 -4.4731 -2.4743 H 0 0 0 0 0 0 5.6482 -3.9189 -4.1173 H 0 0 0 0 0 0 2.0064 -6.1648 -3.3461 H 0 0 0 0 0 0 1.7554 -5.2256 -4.7907 H 0 0 0 0 0 0 2.8676 -7.7544 -5.4404 H 0 0 0 0 0 0 4.6022 -7.8979 -5.1685 H 0 0 0 0 0 0 3.4939 -7.9889 -3.8102 H 0 0 0 0 0 0 4.1487 -4.2247 -5.8664 H 0 0 0 0 0 0 5.0891 -5.6494 -6.3010 H 0 0 0 0 0 0 3.3751 -5.5643 -6.6886 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 10 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 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 21 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 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 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 32 1 0 0 0 30 33 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 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC02197338 > 44.021 > 7.91185e-05 > 1 $$$$ ZINC02210491 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 5.5636 -1.8677 -4.5356 C 0 0 0 0 0 0 4.5679 -1.7954 -5.7113 C 0 0 0 0 0 0 3.3652 -2.6970 -5.3583 C 0 0 0 0 0 0 5.2326 -2.3654 -6.9788 C 0 0 0 0 0 0 4.1648 -0.3314 -5.9629 C 0 0 0 0 0 0 5.1653 0.6322 -6.2261 C 0 0 0 0 0 0 4.8320 1.9821 -6.4439 C 0 0 0 0 0 0 3.4920 2.4089 -6.4119 C 0 0 0 0 0 0 2.4813 1.4481 -6.1709 C 0 0 0 0 0 0 2.8156 0.0983 -5.9469 C 0 0 0 0 0 0 3.2614 3.7513 -6.6169 O 0 0 0 0 0 0 1.9286 4.2331 -6.5168 C 0 0 0 0 0 0 1.9824 5.7676 -6.5241 C 0 0 0 0 0 0 0.6678 6.3998 -6.4768 N 0 0 0 0 0 0 0.1750 7.2216 -7.4780 C 0 0 0 0 0 0 -1.0743 7.6403 -7.1222 C 0 0 0 0 0 0 -1.3705 7.0677 -5.8569 C 0 0 0 0 0 0 -0.2865 6.3362 -5.4605 C 0 0 0 0 0 0 -0.1170 5.5319 -4.2889 C 0 0 0 0 0 0 0.7324 5.6114 -3.2348 C 0 0 0 0 0 0 1.6795 6.7178 -3.0396 C 0 0 0 0 0 0 1.7729 7.7119 -3.7563 O 0 0 0 0 0 0 2.5063 6.6165 -1.9953 N 0 0 0 0 0 0 2.5693 5.6197 -1.1060 C 0 0 0 0 0 0 3.4215 5.6734 -0.2219 O 0 0 0 0 0 0 1.6729 4.6056 -1.2333 N 0 0 0 0 0 0 0.7275 4.5475 -2.2157 C 0 0 0 0 0 0 -0.0935 3.6226 -2.2469 O 0 0 0 0 0 0 1.8432 3.4143 -0.3700 C 0 0 0 0 0 0 2.4185 2.2406 -1.1068 C 0 0 0 0 0 0 2.3125 0.8875 -0.9454 C 0 0 0 0 0 0 3.0932 0.2970 -1.9775 C 0 0 0 0 0 0 3.6279 1.3342 -2.6867 C 0 0 0 0 0 0 3.2286 2.5263 -2.1678 O 0 0 0 0 0 0 5.1338 -1.4425 -3.6285 H 0 0 0 0 0 0 5.8426 -2.8981 -4.3129 H 0 0 0 0 0 0 6.4877 -1.3281 -4.7410 H 0 0 0 0 0 0 2.6380 -2.7371 -6.1702 H 0 0 0 0 0 0 3.6817 -3.7233 -5.1687 H 0 0 0 0 0 0 2.8525 -2.3503 -4.4602 H 0 0 0 0 0 0 6.1352 -1.8173 -7.2491 H 0 0 0 0 0 0 5.5183 -3.4092 -6.8454 H 0 0 0 0 0 0 4.5555 -2.3169 -7.8325 H 0 0 0 0 0 0 6.2052 0.3447 -6.2604 H 0 0 0 0 0 0 5.6147 2.7014 -6.6351 H 0 0 0 0 0 0 1.4367 1.7177 -6.1469 H 0 0 0 0 0 0 2.0062 -0.5894 -5.7588 H 0 0 0 0 0 0 1.4739 3.8802 -5.5924 H 0 0 0 0 0 0 1.3323 3.8664 -7.3536 H 0 0 0 0 0 0 2.4961 6.1016 -7.4259 H 0 0 0 0 0 0 2.5811 6.1298 -5.6910 H 0 0 0 0 0 0 0.7574 7.4340 -8.3635 H 0 0 0 0 0 0 -1.7100 8.2860 -7.7111 H 0 0 0 0 0 0 -2.2834 7.1866 -5.2913 H 0 0 0 0 0 0 -0.7706 4.6712 -4.3169 H 0 0 0 0 0 0 3.1681 7.3659 -1.8730 H 0 0 0 0 0 0 0.8737 3.1341 0.0456 H 0 0 0 0 0 0 2.4571 3.6078 0.5107 H 0 0 0 0 0 0 1.7346 0.3847 -0.1837 H 0 0 0 0 0 0 3.2439 -0.7533 -2.1785 H 0 0 0 0 0 0 4.2758 1.3980 -3.5495 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 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 53 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 56 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 57 1 0 0 0 29 58 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 33 61 1 0 0 0 M END > ZINC02210491 > -42.6366 > 9.85495e-05 > 1 $$$$ ZINC02211285 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.3188 4.6905 2.0060 C 0 0 0 0 0 0 2.1996 4.4055 3.0176 C 0 0 0 0 0 0 1.6640 2.9606 2.9746 C 0 0 1 0 0 0 1.3867 2.7433 1.9418 H 0 0 0 0 0 0 2.7179 1.9186 3.3877 C 0 0 0 0 0 0 0.4018 2.8317 3.8175 C 0 0 0 0 0 0 0.4581 2.9437 5.2231 C 0 0 0 0 0 0 -0.7124 2.8282 5.9979 C 0 0 0 0 0 0 -1.9652 2.6074 5.3743 C 0 0 0 0 0 0 -2.0138 2.4974 3.9710 C 0 0 0 0 0 0 -0.8437 2.6069 3.1961 C 0 0 0 0 0 0 -3.1619 2.4955 6.0466 O 0 0 0 0 0 0 -3.1597 2.6246 7.4614 C 0 0 0 0 0 0 -4.6214 2.6388 7.9306 C 0 0 0 0 0 0 -4.7695 2.7481 9.3782 N 0 0 0 0 0 0 -5.3601 1.7725 10.1655 C 0 0 0 0 0 0 -5.3329 2.1866 11.4655 C 0 0 0 0 0 0 -4.7110 3.4631 11.4924 C 0 0 0 0 0 0 -4.3979 3.8072 10.2075 C 0 0 0 0 0 0 -3.7160 4.9684 9.7222 C 0 0 0 0 0 0 -4.0916 5.9775 8.8979 C 0 0 0 0 0 0 -5.4537 6.1254 8.3669 C 0 0 0 0 0 0 -6.4136 5.4145 8.6565 O 0 0 0 0 0 0 -5.6464 7.1142 7.4897 N 0 0 0 0 0 0 -4.7390 7.9899 7.0447 C 0 0 0 0 0 0 -5.0834 8.8166 6.2027 O 0 0 0 0 0 0 -3.4853 7.9155 7.5649 N 0 0 0 0 0 0 -3.1038 6.9940 8.4964 C 0 0 0 0 0 0 -1.9617 7.0127 8.9715 O 0 0 0 0 0 0 -2.4325 8.7683 6.9666 C 0 0 0 0 0 0 -1.4859 8.0042 6.0873 C 0 0 0 0 0 0 -0.1979 8.2243 5.6870 C 0 0 0 0 0 0 0.1571 7.1289 4.8522 C 0 0 0 0 0 0 -0.9441 6.3230 4.7970 C 0 0 0 0 0 0 -1.9570 6.8447 5.5406 O 0 0 0 0 0 0 4.2179 4.1155 2.2264 H 0 0 0 0 0 0 3.5954 5.7450 2.0254 H 0 0 0 0 0 0 3.0048 4.4506 0.9898 H 0 0 0 0 0 0 2.5388 4.6539 4.0241 H 0 0 0 0 0 0 1.3743 5.0850 2.8006 H 0 0 0 0 0 0 3.5764 1.9290 2.7169 H 0 0 0 0 0 0 3.0870 2.0924 4.3983 H 0 0 0 0 0 0 2.2989 0.9124 3.3565 H 0 0 0 0 0 0 1.4020 3.1219 5.7170 H 0 0 0 0 0 0 -0.6185 2.9175 7.0692 H 0 0 0 0 0 0 -2.9628 2.3275 3.4839 H 0 0 0 0 0 0 -0.9115 2.5192 2.1215 H 0 0 0 0 0 0 -2.6214 1.7920 7.9167 H 0 0 0 0 0 0 -2.6629 3.5506 7.7475 H 0 0 0 0 0 0 -5.1639 3.4526 7.4547 H 0 0 0 0 0 0 -5.1114 1.7231 7.5988 H 0 0 0 0 0 0 -5.7459 0.8613 9.7301 H 0 0 0 0 0 0 -5.7152 1.6293 12.3087 H 0 0 0 0 0 0 -4.5196 4.0707 12.3651 H 0 0 0 0 0 0 -2.6860 4.9732 10.0504 H 0 0 0 0 0 0 -6.5745 7.2003 7.1078 H 0 0 0 0 0 0 -2.8337 9.6082 6.3980 H 0 0 0 0 0 0 -1.8656 9.2455 7.7679 H 0 0 0 0 0 0 0.4165 9.0673 5.9679 H 0 0 0 0 0 0 1.0999 6.9525 4.3561 H 0 0 0 0 0 0 -1.1655 5.3873 4.3028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 53 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 21 28 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 M END > ZINC02211285 > 3_R_6_2_5_4 > -39.7238 > 6.88328e-05 > 1 > 3_R_6_2_5_4 $$$$ ZINC02266184 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 0.5576 -1.6780 4.8144 C 0 0 0 0 0 0 -0.6234 -0.7041 4.9012 C 0 0 0 0 0 0 -0.9956 -0.2659 3.6020 O 0 0 0 0 0 0 -1.9457 -0.8886 2.8916 C 0 0 0 0 0 0 -2.5908 -1.8457 3.3271 O 0 0 0 0 0 0 -2.1651 -0.3202 1.5637 C 0 0 0 0 0 0 -1.1574 0.2073 0.7753 C 0 0 0 0 0 0 -1.6877 0.5859 -0.4547 N 0 0 0 0 0 0 -3.0414 0.3158 -0.4832 C 0 0 0 0 0 0 -3.3931 -0.2273 0.7915 C 0 0 0 0 0 0 -4.7805 -0.5277 0.9932 C 0 0 0 0 0 0 -5.7194 -0.3534 -0.0555 C 0 0 0 0 0 0 -5.3240 0.1564 -1.3021 C 0 0 0 0 0 0 -3.9842 0.5033 -1.5080 C 0 0 0 0 0 0 -7.0291 -0.6862 0.1298 O 0 0 0 0 0 0 -5.3040 -0.9853 2.3535 C 0 0 0 0 0 0 -5.6481 -2.8350 3.9366 C 0 0 0 0 0 0 -5.7803 -3.2941 1.5250 C 0 0 0 0 0 0 -0.9708 1.1557 -1.5279 C 0 0 0 0 0 0 -0.5683 2.5056 -1.4697 C 0 0 0 0 0 0 0.1554 3.0700 -2.5378 C 0 0 0 0 0 0 0.4731 2.2874 -3.6653 C 0 0 0 0 0 0 0.0679 0.9394 -3.7251 C 0 0 0 0 0 0 -0.6539 0.3721 -2.6567 C 0 0 0 0 0 0 0.3135 0.3803 1.0587 C 0 0 0 0 0 0 0.5764 1.9793 1.8750 S 0 0 0 0 0 0 2.3055 2.3233 1.7902 C 0 0 0 0 0 0 3.2565 1.2809 1.7884 C 0 0 0 0 0 0 4.6309 1.5834 1.7194 C 0 0 0 0 0 0 5.0563 2.9248 1.6554 C 0 0 0 0 0 0 4.1070 3.9653 1.6636 C 0 0 0 0 0 0 2.7327 3.6641 1.7330 C 0 0 0 0 0 0 0.2953 -2.5755 4.2542 H 0 0 0 0 0 0 1.4131 -1.2112 4.3250 H 0 0 0 0 0 0 0.8758 -1.9886 5.8099 H 0 0 0 0 0 0 -0.3290 0.1714 5.4806 H 0 0 0 0 0 0 -1.4636 -1.1572 5.4293 H 0 0 0 0 0 0 -6.0348 0.2995 -2.1050 H 0 0 0 0 0 0 -3.6704 0.9180 -2.4559 H 0 0 0 0 0 0 -7.5964 -0.4037 -0.5781 H 0 0 0 0 0 0 -4.7724 -0.4348 3.1299 H 0 0 0 0 0 0 -6.3458 -0.6868 2.4789 H 0 0 0 0 0 0 -6.7212 -2.6686 4.0463 H 0 0 0 0 0 0 -5.4456 -3.8891 4.1322 H 0 0 0 0 0 0 -5.1339 -2.2576 4.7067 H 0 0 0 0 0 0 -5.3151 -3.1145 0.5551 H 0 0 0 0 0 0 -5.6469 -4.3533 1.7487 H 0 0 0 0 0 0 -6.8501 -3.1022 1.4279 H 0 0 0 0 0 0 -0.8069 3.1077 -0.6045 H 0 0 0 0 0 0 0.4683 4.1033 -2.4913 H 0 0 0 0 0 0 1.0290 2.7220 -4.4844 H 0 0 0 0 0 0 0.3135 0.3413 -4.5911 H 0 0 0 0 0 0 -0.9600 -0.6626 -2.7058 H 0 0 0 0 0 0 0.9009 0.3506 0.1405 H 0 0 0 0 0 0 0.6963 -0.4255 1.6840 H 0 0 0 0 0 0 2.9490 0.2489 1.8474 H 0 0 0 0 0 0 5.3613 0.7872 1.7182 H 0 0 0 0 0 0 6.1110 3.1565 1.6031 H 0 0 0 0 0 0 4.4326 4.9947 1.6177 H 0 0 0 0 0 0 2.0062 4.4636 1.7397 H 0 0 0 0 0 0 -5.1797 -2.4482 2.5858 N 0 3 0 0 0 0 -4.1775 -2.6168 2.5870 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 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 16 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 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 61 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 61 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 61 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC02266184 > 3.69892 > 0.000115042 > 1 $$$$ ZINC02327783 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 7.8274 1.7813 -5.4899 C 0 0 0 0 0 0 8.4434 0.4134 -5.1545 C 0 0 0 0 0 0 8.8567 0.3085 -3.7596 N 0 0 0 0 0 0 10.0994 0.3390 -3.2236 C 0 0 0 0 0 0 10.0974 0.1601 -1.8981 N 0 0 0 0 0 0 8.7809 0.0066 -1.5362 N 0 0 0 0 0 0 8.0879 0.0969 -2.6721 C 0 0 0 0 0 0 6.3358 -0.0711 -2.7763 S 0 0 0 0 0 0 5.9133 0.3001 -1.0469 C 0 0 0 0 0 0 4.3958 0.3888 -0.8329 C 0 0 1 0 0 0 3.9285 -0.5167 -1.2241 H 0 0 0 0 0 0 4.0246 0.5363 0.6544 C 0 0 0 0 0 0 2.5849 0.5971 0.8500 N 0 0 0 0 0 0 1.8051 1.7555 0.9307 C 0 0 0 0 0 0 2.1829 3.1122 0.8449 C 0 0 0 0 0 0 1.2126 4.1248 0.9543 C 0 0 0 0 0 0 -0.1380 3.7841 1.1502 C 0 0 0 0 0 0 -0.5179 2.4309 1.2332 C 0 0 0 0 0 0 0.4398 1.3964 1.1236 C 0 0 0 0 0 0 0.3901 -0.0383 1.1546 C 0 0 0 0 0 0 1.7269 -0.4992 0.9796 C 0 0 0 0 0 0 2.0106 -1.8812 0.9572 C 0 0 0 0 0 0 0.9726 -2.8185 1.1103 C 0 0 0 0 0 0 -0.3512 -2.3769 1.2862 C 0 0 0 0 0 0 -0.6368 -0.9983 1.3075 C 0 0 0 0 0 0 3.8905 1.4965 -1.5567 O 0 0 0 0 0 0 11.3431 0.5140 -3.9694 C 0 0 0 0 0 0 12.3819 -0.4285 -3.8255 C 0 0 0 0 0 0 13.5866 -0.2804 -4.5412 C 0 0 0 0 0 0 13.7707 0.8218 -5.4127 C 0 0 0 0 0 0 12.7316 1.7641 -5.5446 C 0 0 0 0 0 0 11.5279 1.6169 -4.8285 C 0 0 0 0 0 0 14.9113 1.0456 -6.1514 O 0 0 0 0 0 0 15.9866 0.1276 -6.0182 C 0 0 0 0 0 0 7.5528 1.8324 -6.5438 H 0 0 0 0 0 0 6.9221 1.9639 -4.9096 H 0 0 0 0 0 0 8.5175 2.5997 -5.2888 H 0 0 0 0 0 0 9.2992 0.2148 -5.7997 H 0 0 0 0 0 0 7.7227 -0.3793 -5.3595 H 0 0 0 0 0 0 6.3906 1.2359 -0.7522 H 0 0 0 0 0 0 6.3330 -0.4852 -0.4170 H 0 0 0 0 0 0 4.4796 1.4315 1.0792 H 0 0 0 0 0 0 4.4163 -0.3032 1.2295 H 0 0 0 0 0 0 3.2171 3.3826 0.6892 H 0 0 0 0 0 0 1.5049 5.1628 0.8872 H 0 0 0 0 0 0 -0.8846 4.5604 1.2351 H 0 0 0 0 0 0 -1.5567 2.1755 1.3808 H 0 0 0 0 0 0 3.0234 -2.2299 0.8230 H 0 0 0 0 0 0 1.1917 -3.8763 1.0934 H 0 0 0 0 0 0 -1.1498 -3.0949 1.4044 H 0 0 0 0 0 0 -1.6552 -0.6654 1.4414 H 0 0 0 0 0 0 2.9574 1.5491 -1.3932 H 0 0 0 0 0 0 12.2519 -1.2690 -3.1585 H 0 0 0 0 0 0 14.3542 -1.0257 -4.4011 H 0 0 0 0 0 0 12.8652 2.6123 -6.2003 H 0 0 0 0 0 0 10.7522 2.3592 -4.9339 H 0 0 0 0 0 0 16.3555 0.0916 -4.9922 H 0 0 0 0 0 0 15.6960 -0.8752 -6.3341 H 0 0 0 0 0 0 16.8125 0.4465 -6.6538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 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 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02327783 > 10_R_26_9_12_11 > 24.7605 > 0.000105621 > 1 > 10_R_26_9_12_11 $$$$ ZINC02377659 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -3.3772 5.0375 -0.5829 C 0 0 0 0 0 0 -3.7555 3.6881 -1.2038 C 0 0 0 0 0 0 -3.5092 3.6504 -2.7190 C 0 0 0 0 0 0 -3.8223 2.2719 -3.3307 C 0 0 0 0 0 0 -3.5313 2.1997 -4.8339 C 0 0 0 0 0 0 -4.5579 2.5973 -5.7393 C 0 0 0 0 0 0 -4.2958 2.5174 -7.1219 C 0 0 0 0 0 0 -3.0196 2.0621 -7.5191 C 0 0 0 0 0 0 -2.5788 1.9265 -8.7766 N 0 0 0 0 0 0 -3.1360 2.1475 -9.5962 H 0 0 0 0 0 0 -1.2828 1.4551 -8.7964 C 0 0 0 0 0 0 -0.4194 1.1639 -9.8502 C 0 0 0 0 0 0 0.8610 0.6903 -9.4997 C 0 0 0 0 0 0 1.2327 0.5250 -8.1502 C 0 0 0 0 0 0 0.3397 0.8263 -7.0988 C 0 0 0 0 0 0 -0.9271 1.2958 -7.4532 C 0 0 0 0 0 0 -2.0309 1.6817 -6.6770 N 0 3 0 0 0 0 -2.2453 1.7252 -5.2686 C 0 0 0 0 0 0 -1.2676 1.3244 -4.4179 N 0 0 0 0 0 0 -1.1912 -0.0645 -3.9527 C 0 0 0 0 0 0 -0.9309 -0.1948 -2.4346 C 0 0 0 0 0 0 -0.1046 2.1200 -2.3437 C 0 0 0 0 0 0 -0.3054 2.2801 -3.8641 C 0 0 0 0 0 0 0.4807 0.5148 -0.5358 C 0 0 0 0 0 0 1.8236 1.1321 -0.1886 C 0 0 0 0 0 0 3.0204 0.4601 -0.5246 C 0 0 0 0 0 0 4.2668 1.0411 -0.2170 C 0 0 0 0 0 0 4.3257 2.2894 0.4293 C 0 0 0 0 0 0 3.1363 2.9559 0.7765 C 0 0 0 0 0 0 1.8870 2.3797 0.4724 C 0 0 0 0 0 0 5.5225 2.8481 0.7131 F 0 0 0 0 0 0 -5.2808 2.8707 -8.1400 C 0 0 0 0 0 0 -6.0469 3.1457 -8.9566 N 0 0 0 0 0 0 -5.9299 3.0717 -5.2365 C 0 0 0 0 0 0 -3.9584 5.8513 -1.0194 H 0 0 0 0 0 0 -3.5729 5.0414 0.4905 H 0 0 0 0 0 0 -2.3214 5.2683 -0.7263 H 0 0 0 0 0 0 -4.8090 3.4877 -0.9993 H 0 0 0 0 0 0 -3.1939 2.8971 -0.7068 H 0 0 0 0 0 0 -2.4768 3.9258 -2.9236 H 0 0 0 0 0 0 -4.1116 4.4241 -3.1957 H 0 0 0 0 0 0 -4.8595 2.0007 -3.1324 H 0 0 0 0 0 0 -3.2612 1.5065 -2.8043 H 0 0 0 0 0 0 -0.6974 1.2884 -10.8887 H 0 0 0 0 0 0 1.5716 0.4498 -10.2814 H 0 0 0 0 0 0 2.2259 0.1595 -7.9225 H 0 0 0 0 0 0 0.6507 0.6910 -6.0781 H 0 0 0 0 0 0 -0.3978 -0.5725 -4.5024 H 0 0 0 0 0 0 -2.1122 -0.5936 -4.2091 H 0 0 0 0 0 0 -0.6846 -1.2332 -2.2038 H 0 0 0 0 0 0 -1.8404 0.0300 -1.8757 H 0 0 0 0 0 0 -0.9850 2.4731 -1.8061 H 0 0 0 0 0 0 0.7210 2.7631 -2.0355 H 0 0 0 0 0 0 0.6516 2.1511 -4.3711 H 0 0 0 0 0 0 -0.6176 3.3019 -4.0901 H 0 0 0 0 0 0 -0.3066 0.9341 0.0944 H 0 0 0 0 0 0 0.5324 -0.5491 -0.2948 H 0 0 0 0 0 0 3.0067 -0.5085 -1.0044 H 0 0 0 0 0 0 5.1884 0.5323 -0.4646 H 0 0 0 0 0 0 3.1939 3.9087 1.2848 H 0 0 0 0 0 0 0.9888 2.9073 0.7625 H 0 0 0 0 0 0 -6.5780 2.2150 -5.0464 H 0 0 0 0 0 0 -5.8687 3.6525 -4.3186 H 0 0 0 0 0 0 -6.4471 3.7226 -5.9419 H 0 0 0 0 0 0 0.1581 0.7041 -1.9741 N 0 3 0 0 0 0 0.9902 0.4319 -2.4768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 18 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 32 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 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 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 65 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 65 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 24 65 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 59 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 61 1 0 0 0 32 33 3 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 65 66 1 0 0 0 M CHG 2 17 1 65 1 M END > ZINC02377659 > 144.884 > 4.20088e-05 > 1 $$$$ ZINC02377700 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 5.2215 5.3943 -5.0788 C 0 0 0 0 0 0 4.9669 6.2897 -4.0219 C 0 0 0 0 0 0 5.4249 5.9957 -2.7228 C 0 0 0 0 0 0 6.1399 4.8044 -2.4768 C 0 0 0 0 0 0 6.3917 3.9090 -3.5374 C 0 0 0 0 0 0 5.9335 4.2036 -4.8362 C 0 0 0 0 0 0 6.6273 4.4776 -1.0747 C 0 0 0 0 0 0 5.8519 3.4115 -0.4586 N 0 0 0 0 0 0 4.4743 3.2541 -0.5809 C 0 0 0 0 0 0 4.0728 2.1685 0.1505 C 0 0 0 0 0 0 5.2378 1.6207 0.7767 C 0 0 0 0 0 0 6.3506 2.4257 0.3871 C 0 0 0 0 0 0 7.6525 2.1514 0.8517 C 0 0 0 0 0 0 7.8720 1.0604 1.7129 C 0 0 0 0 0 0 6.7901 0.2504 2.1060 C 0 0 0 0 0 0 5.4884 0.5297 1.6426 C 0 0 0 0 0 0 2.7135 1.6142 0.3136 C 0 0 0 0 0 0 1.4844 2.1994 0.3473 C 0 0 0 0 0 0 1.2390 3.6526 0.3562 C 0 0 0 0 0 0 2.0951 4.5323 0.3964 O 0 0 0 0 0 0 -0.0370 4.0455 0.3309 N 0 0 0 0 0 0 -1.1245 3.2713 0.3373 C 0 0 0 0 0 0 -2.2313 3.8056 0.3154 O 0 0 0 0 0 0 -0.9379 1.9252 0.3806 N 0 0 0 0 0 0 0.2911 1.3309 0.4212 C 0 0 0 0 0 0 0.3862 0.1004 0.5067 O 0 0 0 0 0 0 -2.1446 1.0636 0.4031 C 0 0 0 0 0 0 -2.6052 0.7549 1.8427 C 0 0 0 0 0 0 -3.8198 -0.1549 1.8822 C 0 0 0 0 0 0 -3.7237 -1.4539 2.2252 C 0 0 0 0 0 0 -4.9068 -2.4012 2.3189 C 0 0 0 0 0 0 -6.2520 -1.6561 2.3400 C 0 0 0 0 0 0 -6.2767 -0.5323 1.2966 C 0 0 0 0 0 0 -5.1582 0.4947 1.5498 C 0 0 0 0 0 0 4.8703 5.6203 -6.0752 H 0 0 0 0 0 0 4.4195 7.2026 -4.2075 H 0 0 0 0 0 0 5.2211 6.6853 -1.9160 H 0 0 0 0 0 0 6.9314 2.9909 -3.3531 H 0 0 0 0 0 0 6.1271 3.5149 -5.6458 H 0 0 0 0 0 0 6.5750 5.3579 -0.4329 H 0 0 0 0 0 0 7.6753 4.1821 -1.1280 H 0 0 0 0 0 0 3.9008 3.9352 -1.1946 H 0 0 0 0 0 0 8.4818 2.7719 0.5505 H 0 0 0 0 0 0 8.8686 0.8437 2.0721 H 0 0 0 0 0 0 6.9589 -0.5880 2.7679 H 0 0 0 0 0 0 4.6656 -0.0957 1.9543 H 0 0 0 0 0 0 2.7377 0.5335 0.3353 H 0 0 0 0 0 0 -0.1993 5.0396 0.3231 H 0 0 0 0 0 0 -2.9591 1.5209 -0.1608 H 0 0 0 0 0 0 -1.9665 0.1264 -0.1283 H 0 0 0 0 0 0 -1.7912 0.2808 2.3933 H 0 0 0 0 0 0 -2.8436 1.6749 2.3785 H 0 0 0 0 0 0 -2.7548 -1.8812 2.4418 H 0 0 0 0 0 0 -4.8634 -3.0793 1.4660 H 0 0 0 0 0 0 -4.8077 -3.0134 3.2159 H 0 0 0 0 0 0 -7.0699 -2.3563 2.1663 H 0 0 0 0 0 0 -6.4173 -1.2289 3.3302 H 0 0 0 0 0 0 -6.1537 -0.9646 0.3025 H 0 0 0 0 0 0 -7.2466 -0.0338 1.2971 H 0 0 0 0 0 0 -5.4307 1.1427 2.3837 H 0 0 0 0 0 0 -5.0585 1.1392 0.6767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 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 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC02377700 > 3.83434 > 6.77416e-05 > 1 $$$$ ZINC02397108 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -3.8637 2.8856 1.3476 C 0 0 0 0 0 0 -3.5527 1.5414 1.9388 C 0 0 0 0 0 0 -3.8989 1.0433 3.1743 C 0 0 0 0 0 0 -3.3514 -0.2857 3.2395 C 0 0 0 0 0 0 -3.3559 -1.3093 4.2167 C 0 0 0 0 0 0 -2.7241 -2.5492 4.0067 C 0 0 0 0 0 0 -2.0537 -2.7823 2.7824 C 0 0 0 0 0 0 -2.0242 -1.7819 1.7937 C 0 0 0 0 0 0 -2.6683 -0.5506 2.0200 C 0 0 0 0 0 0 -2.7990 0.5922 1.2429 N 0 0 0 0 0 0 -2.2250 0.7680 -0.0875 C 0 0 0 0 0 0 -1.0752 1.7614 -0.0713 C 0 0 0 0 0 0 0.0424 1.5401 0.7623 C 0 0 0 0 0 0 1.1073 2.4616 0.7796 C 0 0 0 0 0 0 1.0613 3.6065 -0.0386 C 0 0 0 0 0 0 -0.0488 3.8287 -0.8758 C 0 0 0 0 0 0 -1.1143 2.9077 -0.8937 C 0 0 0 0 0 0 -2.8083 -3.4604 5.0340 O 0 0 0 0 0 0 -2.1429 -4.7070 4.8808 C 0 0 0 0 0 0 -4.6991 1.7430 4.2369 C 0 0 1 0 0 0 -4.7701 2.8101 4.0251 H 0 0 0 0 0 0 -6.0949 1.1285 4.4310 C 0 0 0 0 0 0 -7.5461 0.6330 6.3834 C 0 0 0 0 0 0 -7.9685 1.1424 7.7710 C 0 0 0 0 0 0 -8.5486 2.4845 7.6995 N 0 0 0 0 0 0 -7.7318 3.4727 6.9945 C 0 0 0 0 0 0 -7.2994 2.9631 5.6085 C 0 0 0 0 0 0 -9.6716 2.8250 8.3804 C 0 0 0 0 0 0 -9.7681 4.0745 9.0368 C 0 0 0 0 0 0 -10.9350 4.4279 9.7417 C 0 0 0 0 0 0 -12.0226 3.5376 9.7979 C 0 0 0 0 0 0 -11.9400 2.2928 9.1480 C 0 0 0 0 0 0 -10.7722 1.9387 8.4447 C 0 0 0 0 0 0 -4.0085 1.5940 5.4622 O 0 0 0 0 0 0 -4.7098 3.3650 1.8365 H 0 0 0 0 0 0 -3.0040 3.5515 1.4348 H 0 0 0 0 0 0 -4.1167 2.8096 0.2902 H 0 0 0 0 0 0 -3.8422 -1.1433 5.1643 H 0 0 0 0 0 0 -1.5521 -3.7177 2.5800 H 0 0 0 0 0 0 -1.5025 -1.9697 0.8677 H 0 0 0 0 0 0 -3.0083 1.0854 -0.7759 H 0 0 0 0 0 0 -1.8595 -0.1859 -0.4666 H 0 0 0 0 0 0 0.0876 0.6622 1.3909 H 0 0 0 0 0 0 1.9630 2.2879 1.4164 H 0 0 0 0 0 0 1.8812 4.3107 -0.0295 H 0 0 0 0 0 0 -0.0785 4.7038 -1.5093 H 0 0 0 0 0 0 -1.9574 3.0866 -1.5452 H 0 0 0 0 0 0 -1.0691 -4.5723 4.7428 H 0 0 0 0 0 0 -2.2858 -5.3050 5.7809 H 0 0 0 0 0 0 -2.5470 -5.2746 4.0414 H 0 0 0 0 0 0 -6.7482 1.3344 3.5813 H 0 0 0 0 0 0 -5.9918 0.0430 4.4813 H 0 0 0 0 0 0 -8.4309 0.4424 5.7731 H 0 0 0 0 0 0 -7.0259 -0.3199 6.4970 H 0 0 0 0 0 0 -7.1004 1.1837 8.4317 H 0 0 0 0 0 0 -8.6495 0.4286 8.2362 H 0 0 0 0 0 0 -6.8591 3.7098 7.6059 H 0 0 0 0 0 0 -8.2826 4.4066 6.8658 H 0 0 0 0 0 0 -6.6115 3.6818 5.1623 H 0 0 0 0 0 0 -8.1705 2.9112 4.9526 H 0 0 0 0 0 0 -8.9451 4.7731 9.0288 H 0 0 0 0 0 0 -10.9947 5.3823 10.2453 H 0 0 0 0 0 0 -12.9183 3.8088 10.3397 H 0 0 0 0 0 0 -12.7763 1.6094 9.1881 H 0 0 0 0 0 0 -10.7494 0.9834 7.9435 H 0 0 0 0 0 0 -3.0876 1.7904 5.3132 H 0 0 0 0 0 0 -6.6727 1.6207 5.7024 N 0 3 0 0 0 0 -5.8436 1.7198 6.2823 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 18 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 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 67 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 67 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 27 67 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 34 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC02397108 > 20_S_34_22_3_21 > 42.9127 > 7.2092e-05 > 1 > 20_S_34_22_3_21 $$$$ ZINC02397109 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -2.7622 8.3302 -1.9440 C 0 0 0 0 0 0 -1.2911 8.5501 -2.1497 C 0 0 0 0 0 0 -0.2901 7.6195 -2.3181 C 0 0 0 0 0 0 0.9320 8.3658 -2.4616 C 0 0 0 0 0 0 2.2875 8.0129 -2.6642 C 0 0 0 0 0 0 3.3093 8.9772 -2.7459 C 0 0 0 0 0 0 2.9753 10.3471 -2.6254 C 0 0 0 0 0 0 1.6362 10.7309 -2.4296 C 0 0 0 0 0 0 0.6283 9.7511 -2.3518 C 0 0 0 0 0 0 -0.7435 9.8358 -2.1591 N 0 0 0 0 0 0 -1.4848 11.0792 -1.9753 C 0 0 0 0 0 0 -1.9254 11.2532 -0.5314 C 0 0 0 0 0 0 -3.2951 11.3825 -0.2167 C 0 0 0 0 0 0 -3.7020 11.5424 1.1222 C 0 0 0 0 0 0 -2.7420 11.5772 2.1517 C 0 0 0 0 0 0 -1.3740 11.4542 1.8421 C 0 0 0 0 0 0 -0.9662 11.2938 0.5036 C 0 0 0 0 0 0 4.5857 8.5011 -2.9383 O 0 0 0 0 0 0 5.6398 9.4448 -3.0750 C 0 0 0 0 0 0 -0.4325 6.1229 -2.3096 C 0 0 2 0 0 0 -1.4762 5.8299 -2.4180 H 0 0 0 0 0 0 0.1819 5.4832 -1.0535 C 0 0 0 0 0 0 1.5011 3.4341 -0.5844 C 0 0 0 0 0 0 1.6850 1.9557 -0.9701 C 0 0 0 0 0 0 0.4481 1.1927 -0.7958 N 0 0 0 0 0 0 -0.7351 1.7804 -1.4255 C 0 0 0 0 0 0 -0.9204 3.2508 -1.0181 C 0 0 0 0 0 0 0.4354 -0.0487 -0.2483 C 0 0 0 0 0 0 1.5203 -0.9356 -0.4428 C 0 0 0 0 0 0 1.5070 -2.2235 0.1271 C 0 0 0 0 0 0 0.4096 -2.6413 0.9016 C 0 0 0 0 0 0 -0.6745 -1.7682 1.1043 C 0 0 0 0 0 0 -0.6619 -0.4810 0.5327 C 0 0 0 0 0 0 0.2764 5.6145 -3.4229 O 0 0 0 0 0 0 -3.0321 8.4844 -0.8986 H 0 0 0 0 0 0 -3.3546 9.0207 -2.5443 H 0 0 0 0 0 0 -3.0779 7.3276 -2.2248 H 0 0 0 0 0 0 2.5606 6.9756 -2.7725 H 0 0 0 0 0 0 3.7275 11.1209 -2.6803 H 0 0 0 0 0 0 1.3944 11.7788 -2.3373 H 0 0 0 0 0 0 -0.8653 11.9289 -2.2614 H 0 0 0 0 0 0 -2.3400 11.0908 -2.6512 H 0 0 0 0 0 0 -4.0409 11.3647 -0.9983 H 0 0 0 0 0 0 -4.7511 11.6468 1.3603 H 0 0 0 0 0 0 -3.0546 11.7078 3.1780 H 0 0 0 0 0 0 -0.6371 11.4908 2.6317 H 0 0 0 0 0 0 0.0861 11.2057 0.2741 H 0 0 0 0 0 0 5.4769 10.1048 -3.9282 H 0 0 0 0 0 0 5.7583 10.0443 -2.1714 H 0 0 0 0 0 0 6.5778 8.9156 -3.2434 H 0 0 0 0 0 0 -0.4017 5.7098 -0.1593 H 0 0 0 0 0 0 1.1700 5.9176 -0.8907 H 0 0 0 0 0 0 1.3768 3.5191 0.4968 H 0 0 0 0 0 0 2.4068 3.9854 -0.8437 H 0 0 0 0 0 0 2.4868 1.5347 -0.3601 H 0 0 0 0 0 0 2.0092 1.8685 -2.0088 H 0 0 0 0 0 0 -0.6145 1.7062 -2.5080 H 0 0 0 0 0 0 -1.6397 1.2155 -1.1971 H 0 0 0 0 0 0 -1.1841 3.3082 0.0397 H 0 0 0 0 0 0 -1.7564 3.6735 -1.5760 H 0 0 0 0 0 0 2.3699 -0.6531 -1.0460 H 0 0 0 0 0 0 2.3386 -2.8947 -0.0337 H 0 0 0 0 0 0 0.3996 -3.6302 1.3390 H 0 0 0 0 0 0 -1.5161 -2.0870 1.7026 H 0 0 0 0 0 0 -1.5015 0.1692 0.7234 H 0 0 0 0 0 0 0.0498 6.1355 -4.1879 H 0 0 0 0 0 0 0.3219 4.0246 -1.2648 N 0 3 0 0 0 0 0.5109 3.9754 -2.2622 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 18 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 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 67 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 23 67 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 27 60 1 0 0 0 27 67 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 34 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC02397109 > 20_R_34_22_3_21 > 42.5904 > 7.58874e-05 > 1 > 20_R_34_22_3_21 $$$$ ZINC02450667 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 8.6116 2.8682 -4.2752 C 0 0 0 0 0 0 7.2220 2.8304 -4.9296 C 0 0 0 0 0 0 6.1092 2.9415 -3.8492 C 0 0 0 0 0 0 4.8622 3.6188 -4.3556 C 0 0 0 0 0 0 4.8586 4.1916 -5.5991 C 0 0 0 0 0 0 3.3264 4.9215 -5.9959 S 0 0 0 0 0 0 2.6574 4.4847 -4.4385 C 0 0 0 0 0 0 3.5953 3.8135 -3.7082 C 0 0 0 0 0 0 3.1955 3.4085 -2.3577 C 0 0 0 0 0 0 3.7027 2.1474 -0.7865 H 0 0 0 0 0 0 1.9811 3.8076 -1.8712 N 0 0 0 0 0 0 1.0139 4.4853 -2.7293 C 0 0 0 0 0 0 -0.0946 4.7656 -2.2748 O 0 0 0 0 0 0 1.4050 4.7818 -3.9980 N 0 0 0 0 0 0 0.4672 5.4797 -4.8979 C 0 0 0 0 0 0 0.6427 7.0075 -4.8213 C 0 0 0 0 0 0 -0.3014 7.7609 -5.7676 C 0 0 0 0 0 0 -0.1008 9.2601 -5.6745 C 0 0 0 0 0 0 -0.8479 10.0185 -4.7488 C 0 0 0 0 0 0 -0.6559 11.4108 -4.6575 C 0 0 0 0 0 0 0.2839 12.0490 -5.4897 C 0 0 0 0 0 0 1.0321 11.2944 -6.4138 C 0 0 0 0 0 0 0.8409 9.9020 -6.5061 C 0 0 0 0 0 0 1.5712 3.4852 -0.4853 C 0 0 0 0 0 0 1.1360 2.0652 -0.3686 C 0 0 0 0 0 0 -0.0657 1.4312 -0.5147 C 0 0 0 0 0 0 0.1838 0.0503 -0.2848 C 0 0 0 0 0 0 1.5187 -0.0572 -0.0174 C 0 0 0 0 0 0 2.1183 1.1654 -0.0754 O 0 0 0 0 0 0 6.0145 4.2083 -6.5441 C 0 0 0 0 0 0 7.1947 3.9856 -5.7712 O 0 0 0 0 0 0 7.0887 1.5393 -5.7628 C 0 0 0 0 0 0 8.7562 2.0379 -3.5834 H 0 0 0 0 0 0 9.3995 2.8089 -5.0276 H 0 0 0 0 0 0 8.7689 3.7957 -3.7234 H 0 0 0 0 0 0 6.4943 3.5242 -3.0110 H 0 0 0 0 0 0 5.8945 1.9447 -3.4648 H 0 0 0 0 0 0 0.5926 5.1377 -5.9259 H 0 0 0 0 0 0 -0.5686 5.2245 -4.6612 H 0 0 0 0 0 0 0.4632 7.3495 -3.8008 H 0 0 0 0 0 0 1.6714 7.2802 -5.0605 H 0 0 0 0 0 0 -0.1392 7.4436 -6.7988 H 0 0 0 0 0 0 -1.3408 7.5246 -5.5348 H 0 0 0 0 0 0 -1.5728 9.5382 -4.1075 H 0 0 0 0 0 0 -1.2323 11.9913 -3.9515 H 0 0 0 0 0 0 0.4281 13.1179 -5.4220 H 0 0 0 0 0 0 1.7503 11.7857 -7.0544 H 0 0 0 0 0 0 1.4182 9.3321 -7.2197 H 0 0 0 0 0 0 0.7745 4.1382 -0.1248 H 0 0 0 0 0 0 2.4032 3.6824 0.1901 H 0 0 0 0 0 0 -1.0138 1.8985 -0.7492 H 0 0 0 0 0 0 -0.5282 -0.7643 -0.3027 H 0 0 0 0 0 0 2.1633 -0.8919 0.2265 H 0 0 0 0 0 0 5.8982 3.4548 -7.3232 H 0 0 0 0 0 0 6.0923 5.1760 -7.0404 H 0 0 0 0 0 0 6.0995 1.4343 -6.2082 H 0 0 0 0 0 0 7.8185 1.5205 -6.5735 H 0 0 0 0 0 0 7.2606 0.6525 -5.1521 H 0 0 0 0 0 0 4.0302 2.6401 -1.6153 N 0 3 0 0 0 0 4.9447 2.4013 -1.9729 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 59 2 0 0 0 10 59 1 0 0 0 11 12 1 0 0 0 11 24 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 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 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 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 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC02450667 > 55.7736 > 9.37155e-05 > 1 $$$$ ZINC02520447 3D Structure written by MMmdl. 65 70 0 0 1 0 999 V2000 4.4089 -1.4151 3.0653 C 0 0 0 0 0 0 3.5038 -2.0879 2.2248 C 0 0 0 0 0 0 3.6824 -2.0546 0.8288 C 0 0 0 0 0 0 4.7608 -1.3491 0.2562 C 0 0 0 0 0 0 5.6761 -0.6837 1.1111 C 0 0 0 0 0 0 5.4954 -0.7168 2.5076 C 0 0 0 0 0 0 4.8485 -1.3618 -1.1181 O 0 0 0 0 0 0 5.8140 -0.5343 -1.7444 C 0 0 0 0 0 0 5.5165 -0.5122 -3.2609 C 0 0 0 0 0 0 3.0659 -0.9977 -3.4982 C 0 0 0 0 0 0 1.7543 -0.4852 -4.1262 C 0 0 0 0 0 0 1.4070 0.8695 -3.6893 N 0 0 0 0 0 0 2.4853 1.8643 -3.6644 C 0 0 0 0 0 0 3.8063 1.3222 -3.0742 C 0 0 0 0 0 0 0.1828 1.1510 -3.1802 C 0 0 0 0 0 0 -0.2005 0.8517 -1.8296 C 0 0 0 0 0 0 -1.4885 1.1599 -1.3044 C 0 0 0 0 0 0 -2.4130 1.8130 -2.1415 C 0 0 0 0 0 0 -2.0129 2.0857 -3.4677 C 0 0 0 0 0 0 -0.8054 1.7760 -3.9938 N 0 3 0 0 0 0 -0.8057 2.1685 -5.3401 C 0 0 0 0 0 0 0.1612 2.0503 -6.3407 C 0 0 0 0 0 0 -0.1643 2.5671 -7.6136 C 0 0 0 0 0 0 -1.4122 3.1736 -7.8629 C 0 0 0 0 0 0 -2.3864 3.2811 -6.8497 C 0 0 0 0 0 0 -2.0443 2.7621 -5.6029 C 0 0 0 0 0 0 -2.7446 2.6850 -4.4162 N 0 0 0 0 0 0 -3.6911 3.0216 -4.2696 H 0 0 0 0 0 0 -3.7431 2.2063 -1.6873 C 0 0 0 0 0 0 -4.7970 2.5233 -1.3435 N 0 0 0 0 0 0 -1.8755 0.8264 0.1444 C 0 0 0 0 0 0 -0.9240 -0.1401 0.8512 C 0 0 0 0 0 0 0.5240 0.2405 0.5750 C 0 0 0 0 0 0 0.8198 0.1526 -0.9243 C 0 0 0 0 0 0 4.2787 -1.4466 4.1388 H 0 0 0 0 0 0 2.6789 -2.6382 2.6558 H 0 0 0 0 0 0 2.9856 -2.5865 0.1982 H 0 0 0 0 0 0 6.5359 -0.1500 0.7358 H 0 0 0 0 0 0 6.1982 -0.2145 3.1584 H 0 0 0 0 0 0 6.8117 -0.9396 -1.5666 H 0 0 0 0 0 0 5.7981 0.4785 -1.3394 H 0 0 0 0 0 0 5.6635 -1.5117 -3.6743 H 0 0 0 0 0 0 6.2661 0.1164 -3.7447 H 0 0 0 0 0 0 2.8857 -1.2179 -2.4479 H 0 0 0 0 0 0 3.3466 -1.9431 -3.9662 H 0 0 0 0 0 0 0.9421 -1.1760 -3.8879 H 0 0 0 0 0 0 1.8389 -0.4904 -5.2140 H 0 0 0 0 0 0 2.6623 2.2161 -4.6813 H 0 0 0 0 0 0 2.1685 2.7431 -3.0978 H 0 0 0 0 0 0 3.7133 1.2465 -1.9910 H 0 0 0 0 0 0 4.6080 2.0387 -3.2634 H 0 0 0 0 0 0 1.1164 1.5808 -6.1795 H 0 0 0 0 0 0 0.5540 2.4961 -8.4204 H 0 0 0 0 0 0 -1.6287 3.5587 -8.8521 H 0 0 0 0 0 0 -3.3449 3.7413 -7.0512 H 0 0 0 0 0 0 -1.9122 1.7614 0.7067 H 0 0 0 0 0 0 -2.8808 0.4030 0.1873 H 0 0 0 0 0 0 -1.1259 -0.1484 1.9238 H 0 0 0 0 0 0 -1.1026 -1.1575 0.4993 H 0 0 0 0 0 0 1.2009 -0.4070 1.1339 H 0 0 0 0 0 0 0.7054 1.2551 0.9338 H 0 0 0 0 0 0 0.8561 -0.8973 -1.2161 H 0 0 0 0 0 0 1.8120 0.5630 -1.0864 H 0 0 0 0 0 0 4.1631 -0.0032 -3.6460 N 0 3 0 0 0 0 4.2187 0.1480 -4.6433 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 64 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 64 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 14 64 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 3 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 64 65 1 0 0 0 M CHG 2 20 1 64 1 M END > ZINC02520447 > 155.863 > 7.64809e-05 > 1 $$$$ ZINC02620958 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 5.0750 -6.0078 -1.1804 C 0 0 0 0 0 0 4.0886 -5.7112 -2.3309 C 0 0 0 0 0 0 2.6920 -6.1863 -1.8840 C 0 0 0 0 0 0 4.5393 -6.5296 -3.5568 C 0 0 0 0 0 0 4.0306 -4.2178 -2.7022 C 0 0 0 0 0 0 4.8193 -3.2417 -2.0471 C 0 0 0 0 0 0 4.7443 -1.8839 -2.4125 C 0 0 0 0 0 0 3.8700 -1.4662 -3.4426 C 0 0 0 0 0 0 3.0909 -2.4346 -4.1065 C 0 0 0 0 0 0 3.1684 -3.7905 -3.7377 C 0 0 0 0 0 0 3.7461 -0.1201 -3.8804 N 0 0 0 0 0 0 4.1585 1.0128 -3.2896 C 0 0 0 0 0 0 4.6421 1.0894 -2.1621 O 0 0 0 0 0 0 3.8360 2.2678 -4.0597 C 0 0 0 0 0 0 4.2458 2.4383 -5.4173 C 0 0 0 0 0 0 5.0818 1.5108 -6.0985 C 0 0 0 0 0 0 5.4451 1.7166 -7.4415 C 0 0 0 0 0 0 4.9907 2.8544 -8.1255 C 0 0 0 0 0 0 4.1842 3.7880 -7.4529 C 0 0 0 0 0 0 3.8141 3.6036 -6.1094 C 0 0 0 0 0 0 3.0543 4.5454 -5.5197 N 0 0 0 0 0 0 2.7084 4.4087 -4.2372 C 0 0 0 0 0 0 3.0840 3.3095 -3.4397 C 0 0 0 0 0 0 2.6331 3.2327 -1.9710 C 0 0 0 0 0 0 1.1484 5.1453 -2.3924 C 0 0 0 0 0 0 1.8888 5.5518 -3.6706 C 0 0 0 0 0 0 1.5891 4.4193 -0.0428 C 0 0 0 0 0 0 0.3591 3.5360 0.1049 C 0 0 0 0 0 0 0.5023 2.1652 0.4166 C 0 0 0 0 0 0 -0.6349 1.3452 0.5437 C 0 0 0 0 0 0 -1.9205 1.8912 0.3712 C 0 0 0 0 0 0 -2.0703 3.2597 0.0790 C 0 0 0 0 0 0 -0.9348 4.0822 -0.0497 C 0 0 0 0 0 0 4.8002 -5.4805 -0.2661 H 0 0 0 0 0 0 5.0925 -7.0713 -0.9388 H 0 0 0 0 0 0 6.0962 -5.7272 -1.4413 H 0 0 0 0 0 0 1.9489 -6.0857 -2.6748 H 0 0 0 0 0 0 2.7037 -7.2369 -1.5914 H 0 0 0 0 0 0 2.3370 -5.6126 -1.0272 H 0 0 0 0 0 0 5.5192 -6.2039 -3.9083 H 0 0 0 0 0 0 4.6137 -7.5920 -3.3215 H 0 0 0 0 0 0 3.8463 -6.4373 -4.3928 H 0 0 0 0 0 0 5.5028 -3.5082 -1.2560 H 0 0 0 0 0 0 5.3819 -1.1877 -1.8892 H 0 0 0 0 0 0 2.4207 -2.1534 -4.9058 H 0 0 0 0 0 0 2.5564 -4.5079 -4.2641 H 0 0 0 0 0 0 3.2915 0.0100 -4.7716 H 0 0 0 0 0 0 5.4885 0.6338 -5.6165 H 0 0 0 0 0 0 6.0838 1.0042 -7.9492 H 0 0 0 0 0 0 5.2700 3.0177 -9.1577 H 0 0 0 0 0 0 3.8455 4.6716 -7.9726 H 0 0 0 0 0 0 3.4678 2.9737 -1.3211 H 0 0 0 0 0 0 1.8916 2.4362 -1.8959 H 0 0 0 0 0 0 0.3465 4.4449 -2.6355 H 0 0 0 0 0 0 0.6813 6.0258 -1.9493 H 0 0 0 0 0 0 1.1726 5.8936 -4.4207 H 0 0 0 0 0 0 2.5588 6.3914 -3.4797 H 0 0 0 0 0 0 1.3564 5.4190 0.3286 H 0 0 0 0 0 0 2.3818 4.0413 0.6059 H 0 0 0 0 0 0 1.4790 1.7248 0.5655 H 0 0 0 0 0 0 -0.5255 0.2958 0.7824 H 0 0 0 0 0 0 -2.7936 1.2615 0.4759 H 0 0 0 0 0 0 -3.0617 3.6766 -0.0366 H 0 0 0 0 0 0 -1.0768 5.1330 -0.2592 H 0 0 0 0 0 0 2.0922 4.5114 -1.4417 N 0 3 1 0 0 0 2.8898 5.1298 -1.3853 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 1 0 0 0 11 47 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 24 65 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 65 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 27 65 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02620958 > 65_S_24_27_25_66 > -3.8167 > 9.73152e-05 > 1 > 65_S_24_27_25_66 $$$$ ZINC02662531 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 2.9694 -7.4676 -0.6926 C 0 0 0 0 0 0 2.8449 -6.1257 -1.4288 C 0 0 0 0 0 0 4.1590 -5.6421 -2.0757 C 0 0 1 0 0 0 4.9356 -5.6854 -1.3103 H 0 0 0 0 0 0 4.6152 -6.5399 -3.2382 C 0 0 0 0 0 0 4.0457 -4.1903 -2.5241 C 0 0 0 0 0 0 4.8795 -3.2060 -1.9549 C 0 0 0 0 0 0 4.7830 -1.8626 -2.3654 C 0 0 0 0 0 0 3.8411 -1.4826 -3.3519 C 0 0 0 0 0 0 3.0165 -2.4722 -3.9275 C 0 0 0 0 0 0 3.1147 -3.8143 -3.5148 C 0 0 0 0 0 0 3.6907 -0.1537 -3.8318 N 0 0 0 0 0 0 4.1392 0.9996 -3.3110 C 0 0 0 0 0 0 4.6913 1.1173 -2.2190 O 0 0 0 0 0 0 3.7706 2.2256 -4.1068 C 0 0 0 0 0 0 4.0957 2.3432 -5.4926 C 0 0 0 0 0 0 4.8872 1.3880 -6.1885 C 0 0 0 0 0 0 5.1668 1.5416 -7.5582 C 0 0 0 0 0 0 4.6717 2.6540 -8.2557 C 0 0 0 0 0 0 3.9091 3.6149 -7.5704 C 0 0 0 0 0 0 3.6227 3.4827 -6.2006 C 0 0 0 0 0 0 2.9016 4.4485 -5.6013 N 0 0 0 0 0 0 2.6357 4.3617 -4.2956 C 0 0 0 0 0 0 3.0592 3.2923 -3.4815 C 0 0 0 0 0 0 2.7001 3.2728 -1.9859 C 0 0 0 0 0 0 1.1936 5.1726 -2.3872 C 0 0 0 0 0 0 1.8536 5.5280 -3.7233 C 0 0 0 0 0 0 1.7786 4.5352 -0.0434 C 0 0 0 0 0 0 0.5594 3.6620 0.2138 C 0 0 0 0 0 0 0.7204 2.3036 0.5681 C 0 0 0 0 0 0 -0.4075 1.4928 0.7966 C 0 0 0 0 0 0 -1.7008 2.0359 0.6832 C 0 0 0 0 0 0 -1.8673 3.3928 0.3489 C 0 0 0 0 0 0 -0.7411 4.2062 0.1188 C 0 0 0 0 0 0 2.0348 -7.7207 -0.1913 H 0 0 0 0 0 0 3.2006 -8.2839 -1.3767 H 0 0 0 0 0 0 3.7512 -7.4329 0.0667 H 0 0 0 0 0 0 2.5167 -5.3785 -0.7048 H 0 0 0 0 0 0 2.0531 -6.1889 -2.1760 H 0 0 0 0 0 0 3.8737 -6.5767 -4.0362 H 0 0 0 0 0 0 5.5471 -6.1722 -3.6688 H 0 0 0 0 0 0 4.7967 -7.5625 -2.9087 H 0 0 0 0 0 0 5.6053 -3.4770 -1.2016 H 0 0 0 0 0 0 5.4546 -1.1490 -1.9127 H 0 0 0 0 0 0 2.2957 -2.2172 -4.6908 H 0 0 0 0 0 0 2.4733 -4.5583 -3.9650 H 0 0 0 0 0 0 3.1814 -0.0561 -4.6972 H 0 0 0 0 0 0 5.3225 0.5287 -5.6996 H 0 0 0 0 0 0 5.7723 0.8085 -8.0771 H 0 0 0 0 0 0 4.8866 2.7772 -9.3086 H 0 0 0 0 0 0 3.5394 4.4792 -8.1014 H 0 0 0 0 0 0 3.5733 3.0361 -1.3795 H 0 0 0 0 0 0 1.9641 2.4820 -1.8347 H 0 0 0 0 0 0 0.3777 4.4660 -2.5532 H 0 0 0 0 0 0 0.7556 6.0707 -1.9498 H 0 0 0 0 0 0 1.0926 5.8432 -4.4401 H 0 0 0 0 0 0 2.5348 6.3722 -3.6064 H 0 0 0 0 0 0 1.5702 5.5489 0.3034 H 0 0 0 0 0 0 2.6096 4.1796 0.5690 H 0 0 0 0 0 0 1.7040 1.8661 0.6731 H 0 0 0 0 0 0 -0.2844 0.4529 1.0681 H 0 0 0 0 0 0 -2.5663 1.4134 0.8658 H 0 0 0 0 0 0 -2.8636 3.8081 0.2790 H 0 0 0 0 0 0 -0.8950 5.2487 -0.1215 H 0 0 0 0 0 0 2.1941 4.5723 -1.4732 N 0 3 1 0 0 0 2.9940 5.1900 -1.4899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 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 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 65 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 65 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 65 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02662531 > 3_R_6_2_5_4 > 65_S_25_28_26_66 > -0.966775 > 6.8981e-05 > 1 > 3_R_6_2_5_4 > 65_S_25_28_26_66 $$$$ ZINC02662532 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 4.5505 -8.0657 -2.8998 C 0 0 0 0 0 0 4.2013 -6.6304 -3.3192 C 0 0 0 0 0 0 3.7696 -5.7233 -2.1487 C 0 0 2 0 0 0 4.5293 -5.8108 -1.3701 H 0 0 0 0 0 0 2.4293 -6.1514 -1.5275 C 0 0 0 0 0 0 3.7271 -4.2618 -2.5775 C 0 0 0 0 0 0 4.5923 -3.3226 -1.9796 C 0 0 0 0 0 0 4.5619 -1.9709 -2.3726 C 0 0 0 0 0 0 3.6557 -1.5368 -3.3701 C 0 0 0 0 0 0 2.7994 -2.4814 -3.9742 C 0 0 0 0 0 0 2.8315 -3.8320 -3.5790 C 0 0 0 0 0 0 3.5719 -0.1962 -3.8336 N 0 0 0 0 0 0 4.0612 0.9292 -3.2890 C 0 0 0 0 0 0 4.5988 1.0079 -2.1863 O 0 0 0 0 0 0 3.7604 2.1807 -4.0736 C 0 0 0 0 0 0 4.1147 2.3025 -5.4518 C 0 0 0 0 0 0 4.8760 1.3230 -6.1475 C 0 0 0 0 0 0 5.1861 1.4824 -7.5100 C 0 0 0 0 0 0 4.7524 2.6248 -8.2000 C 0 0 0 0 0 0 4.0205 3.6089 -7.5142 C 0 0 0 0 0 0 3.7045 3.4710 -6.1515 C 0 0 0 0 0 0 3.0158 4.4595 -5.5510 N 0 0 0 0 0 0 2.7233 4.3668 -4.2513 C 0 0 0 0 0 0 3.0853 3.2691 -3.4454 C 0 0 0 0 0 0 2.6992 3.2453 -1.9566 C 0 0 0 0 0 0 1.2846 5.2146 -2.3565 C 0 0 0 0 0 0 1.9829 5.5586 -3.6760 C 0 0 0 0 0 0 1.7996 4.5207 -0.0124 C 0 0 0 0 0 0 0.5388 3.6990 0.2115 C 0 0 0 0 0 0 0.6337 2.3301 0.5489 C 0 0 0 0 0 0 -0.5326 1.5669 0.7465 C 0 0 0 0 0 0 -1.7986 2.1682 0.6191 C 0 0 0 0 0 0 -1.8993 3.5356 0.3015 C 0 0 0 0 0 0 -0.7346 4.3014 0.1024 C 0 0 0 0 0 0 4.9224 -8.6361 -3.7515 H 0 0 0 0 0 0 5.3253 -8.0780 -2.1326 H 0 0 0 0 0 0 3.6818 -8.5961 -2.5102 H 0 0 0 0 0 0 3.4309 -6.6502 -4.0907 H 0 0 0 0 0 0 5.0858 -6.1970 -3.7887 H 0 0 0 0 0 0 2.4781 -7.1634 -1.1265 H 0 0 0 0 0 0 2.1567 -5.4926 -0.7026 H 0 0 0 0 0 0 1.6189 -6.1237 -2.2559 H 0 0 0 0 0 0 5.2918 -3.6353 -1.2175 H 0 0 0 0 0 0 5.2554 -1.2936 -1.8979 H 0 0 0 0 0 0 2.1043 -2.1849 -4.7462 H 0 0 0 0 0 0 2.1664 -4.5410 -4.0508 H 0 0 0 0 0 0 3.0826 -0.0648 -4.7059 H 0 0 0 0 0 0 5.2646 0.4389 -5.6635 H 0 0 0 0 0 0 5.7682 0.7306 -8.0288 H 0 0 0 0 0 0 4.9911 2.7525 -9.2473 H 0 0 0 0 0 0 3.6983 4.4956 -8.0392 H 0 0 0 0 0 0 3.5504 2.9623 -1.3388 H 0 0 0 0 0 0 1.9268 2.4857 -1.8293 H 0 0 0 0 0 0 0.4416 4.5469 -2.5464 H 0 0 0 0 0 0 0.8785 6.1252 -1.9140 H 0 0 0 0 0 0 1.2492 5.9165 -4.4011 H 0 0 0 0 0 0 2.6981 6.3704 -3.5355 H 0 0 0 0 0 0 1.6300 5.5379 0.3452 H 0 0 0 0 0 0 2.6033 4.1205 0.6089 H 0 0 0 0 0 0 1.5951 1.8480 0.6642 H 0 0 0 0 0 0 -0.4602 0.5190 1.0050 H 0 0 0 0 0 0 -2.6937 1.5823 0.7779 H 0 0 0 0 0 0 -2.8749 3.9955 0.2207 H 0 0 0 0 0 0 -0.8381 5.3528 -0.1255 H 0 0 0 0 0 0 2.2415 4.5588 -1.4342 N 0 3 1 0 0 0 3.0679 5.1408 -1.4285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 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 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 65 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 65 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 28 59 1 0 0 0 28 65 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 33 34 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02662532 > 3_S_6_2_5_4 > 65_S_25_28_26_66 > -0.967072 > 6.72588e-05 > 1 > 3_S_6_2_5_4 > 65_S_25_28_26_66 $$$$ ZINC02708613 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 1.5399 11.3678 2.2761 C 0 0 0 0 0 0 1.8618 10.9706 0.8301 C 0 0 0 0 0 0 1.1562 9.7916 0.4668 O 0 0 0 0 0 0 1.6915 8.5760 0.6588 C 0 0 0 0 0 0 2.8106 8.3716 1.1343 O 0 0 0 0 0 0 0.7811 7.4719 0.2618 C 0 0 0 0 0 0 -0.5996 7.5158 0.2977 C 0 0 0 0 0 0 -1.1854 6.3158 -0.0415 O 0 0 0 0 0 0 -0.1671 5.4321 -0.3280 C 0 0 0 0 0 0 1.0512 6.1221 -0.1741 C 0 0 0 0 0 0 2.2555 5.4044 -0.4764 C 0 0 0 0 0 0 2.1702 4.0299 -0.8446 C 0 0 0 0 0 0 0.9220 3.3654 -0.9558 C 0 0 0 0 0 0 -0.2672 4.0863 -0.7039 C 0 0 0 0 0 0 -1.5267 3.4646 -0.8196 C 0 0 0 0 0 0 -1.6076 2.1080 -1.1842 C 0 0 0 0 0 0 -0.4307 1.3766 -1.4307 C 0 0 0 0 0 0 0.8285 1.9993 -1.3178 C 0 0 0 0 0 0 3.3230 3.3352 -1.0871 O 0 0 0 0 0 0 3.6387 6.0579 -0.4855 C 0 0 0 0 0 0 4.3800 4.8008 1.5585 C 0 0 0 0 0 0 4.9506 4.9736 2.9766 C 0 0 0 0 0 0 6.3213 5.6793 2.9626 C 0 0 0 0 0 0 6.1970 7.0067 2.1953 C 0 0 0 0 0 0 5.6164 6.7882 0.7876 C 0 0 0 0 0 0 6.8983 5.8948 4.3776 C 0 0 0 0 0 0 7.0660 4.5993 5.1500 C 0 0 0 0 0 0 6.1690 4.2670 6.1879 C 0 0 0 0 0 0 6.3224 3.0588 6.8951 C 0 0 0 0 0 0 7.3730 2.1797 6.5696 C 0 0 0 0 0 0 8.2725 2.5100 5.5380 C 0 0 0 0 0 0 8.1203 3.7177 4.8298 C 0 0 0 0 0 0 -1.5840 8.5826 0.6596 C 0 0 0 0 0 0 1.8574 10.6008 2.9826 H 0 0 0 0 0 0 2.0472 12.2951 2.5439 H 0 0 0 0 0 0 0.4694 11.5270 2.4099 H 0 0 0 0 0 0 2.9372 10.8485 0.6919 H 0 0 0 0 0 0 1.5524 11.7710 0.1575 H 0 0 0 0 0 0 -2.4312 4.0249 -0.6270 H 0 0 0 0 0 0 -2.5727 1.6286 -1.2731 H 0 0 0 0 0 0 -0.4971 0.3339 -1.7090 H 0 0 0 0 0 0 1.7047 1.4021 -1.5155 H 0 0 0 0 0 0 3.1535 2.4779 -1.4569 H 0 0 0 0 0 0 4.2975 5.5480 -1.1895 H 0 0 0 0 0 0 3.5436 7.0602 -0.9017 H 0 0 0 0 0 0 3.3946 4.3423 1.6452 H 0 0 0 0 0 0 4.9995 4.1080 0.9858 H 0 0 0 0 0 0 5.0376 3.9899 3.4421 H 0 0 0 0 0 0 4.2489 5.5362 3.5949 H 0 0 0 0 0 0 7.0216 5.0408 2.4200 H 0 0 0 0 0 0 7.1765 7.4822 2.1159 H 0 0 0 0 0 0 5.5671 7.7035 2.7517 H 0 0 0 0 0 0 6.3096 6.1989 0.1840 H 0 0 0 0 0 0 5.5106 7.7547 0.2916 H 0 0 0 0 0 0 7.8740 6.3801 4.3163 H 0 0 0 0 0 0 6.2632 6.5735 4.9493 H 0 0 0 0 0 0 5.3613 4.9342 6.4518 H 0 0 0 0 0 0 5.6379 2.8069 7.6927 H 0 0 0 0 0 0 7.4935 1.2552 7.1166 H 0 0 0 0 0 0 9.0832 1.8377 5.2954 H 0 0 0 0 0 0 8.8209 3.9631 4.0447 H 0 0 0 0 0 0 -1.5885 9.3761 -0.0880 H 0 0 0 0 0 0 -2.5961 8.1810 0.7227 H 0 0 0 0 0 0 -1.3435 9.0275 1.6253 H 0 0 0 0 0 0 4.2976 6.1059 0.8473 N 0 3 0 0 0 0 3.6978 6.7168 1.3931 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 65 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 65 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 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 53 1 0 0 0 25 54 1 0 0 0 25 65 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC02708613 > 40.6018 > 9.46053e-05 > 1 $$$$ ZINC02841253 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.1046 0.6665 -3.0585 C 0 0 0 0 0 0 -0.7692 0.2722 -2.0104 O 0 0 0 0 0 0 -0.3102 -0.6498 -1.0894 C 0 0 0 0 0 0 0.9769 -1.2412 -1.1369 C 0 0 0 0 0 0 1.3684 -2.1767 -0.1610 C 0 0 0 0 0 0 0.4816 -2.5309 0.8712 C 0 0 0 0 0 0 -0.7986 -1.9508 0.9297 C 0 0 0 0 0 0 -1.1981 -1.0107 -0.0507 C 0 0 0 0 0 0 -2.4622 -0.3675 -0.0771 N 0 0 0 0 0 0 -3.5708 -0.5738 0.6477 C 0 0 0 0 0 0 -3.6327 -1.3080 1.6350 O 0 0 0 0 0 0 -4.7303 0.2846 0.2318 C 0 0 0 0 0 0 -5.0828 0.5899 -1.1337 C 0 0 0 0 0 0 -6.1796 1.4079 -1.2189 C 0 0 0 0 0 0 -6.8166 1.8078 0.3432 S 0 0 0 0 0 0 -5.5987 0.8428 1.1551 C 0 0 0 0 0 0 -5.5520 0.6640 2.5040 N 0 0 0 0 0 0 -6.1350 1.3676 3.4884 C 0 0 0 0 0 0 -6.8267 2.3718 3.3250 O 0 0 0 0 0 0 -5.8545 0.8263 4.8655 C 0 0 0 0 0 0 -4.5100 0.5446 5.2085 C 0 0 0 0 0 0 -4.1733 0.0523 6.4810 C 0 0 0 0 0 0 -5.1802 -0.1631 7.4351 C 0 0 0 0 0 0 -6.5253 0.1115 7.1200 C 0 0 0 0 0 0 -6.8803 0.6094 5.8348 C 0 0 0 0 0 0 -8.2534 0.8526 5.5698 C 0 0 0 0 0 0 -9.2354 0.6201 6.5513 C 0 0 0 0 0 0 -8.8671 0.1354 7.8177 C 0 0 0 0 0 0 -7.5137 -0.1193 8.0998 C 0 0 0 0 0 0 -6.8113 1.9097 -2.4760 C 0 0 0 0 0 0 -5.9093 1.6871 -3.7014 C 0 0 0 0 0 0 -5.2375 0.3023 -3.6590 C 0 0 0 0 0 0 -4.3856 0.1111 -2.3878 C 0 0 0 0 0 0 1.0092 1.1354 -2.6688 H 0 0 0 0 0 0 0.3782 -0.1802 -3.6895 H 0 0 0 0 0 0 -0.3989 1.3982 -3.6904 H 0 0 0 0 0 0 1.6853 -0.9953 -1.9127 H 0 0 0 0 0 0 2.3514 -2.6233 -0.2038 H 0 0 0 0 0 0 0.7819 -3.2481 1.6216 H 0 0 0 0 0 0 -1.4501 -2.2439 1.7384 H 0 0 0 0 0 0 -2.5514 0.3207 -0.8090 H 0 0 0 0 0 0 -4.9863 -0.1154 2.8156 H 0 0 0 0 0 0 -3.7181 0.7189 4.4936 H 0 0 0 0 0 0 -3.1418 -0.1550 6.7268 H 0 0 0 0 0 0 -4.9145 -0.5401 8.4119 H 0 0 0 0 0 0 -8.5866 1.2232 4.6121 H 0 0 0 0 0 0 -10.2741 0.8167 6.3284 H 0 0 0 0 0 0 -9.6210 -0.0419 8.5708 H 0 0 0 0 0 0 -7.2379 -0.4947 9.0743 H 0 0 0 0 0 0 -7.7569 1.3866 -2.6230 H 0 0 0 0 0 0 -7.0585 2.9676 -2.3787 H 0 0 0 0 0 0 -6.4819 1.8175 -4.6203 H 0 0 0 0 0 0 -5.1300 2.4503 -3.7130 H 0 0 0 0 0 0 -6.0174 -0.4603 -3.6815 H 0 0 0 0 0 0 -4.6267 0.1420 -4.5479 H 0 0 0 0 0 0 -4.1089 -0.9407 -2.3023 H 0 0 0 0 0 0 -3.4550 0.6642 -2.5174 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 1 0 0 0 9 41 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 33 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 16 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 45 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 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 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 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 > ZINC02841253 > 29.7081 > 6.6182e-05 > 1 $$$$ ZINC02962417 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -1.0804 0.5144 -1.6977 C 0 0 0 0 0 0 -0.4874 1.5364 -0.7418 C 0 0 0 0 0 0 -0.7230 2.9098 -0.9652 C 0 0 0 0 0 0 -0.1753 3.8770 -0.1009 C 0 0 0 0 0 0 0.6107 3.4750 0.9948 C 0 0 0 0 0 0 0.8492 2.1070 1.2238 C 0 0 0 0 0 0 0.3095 1.1348 0.3571 C 0 0 0 0 0 0 0.5317 -0.1700 0.5930 N 0 0 0 0 0 0 1.6948 -0.8448 0.1998 C 0 0 0 0 0 0 1.8333 -2.0073 -0.5385 C 0 0 0 0 0 0 3.2158 -2.3457 -0.7795 C 0 0 0 0 0 0 4.0910 -1.4565 -0.1972 C 0 0 0 0 0 0 3.2460 -0.2139 0.6839 S 0 0 0 0 0 0 5.5573 -1.4204 -0.1640 C 0 0 0 0 0 0 6.1983 -2.4469 0.0678 O 0 0 0 0 0 0 6.2412 -0.1193 -0.4285 C 0 0 0 0 0 0 5.6758 0.8614 -1.2791 C 0 0 0 0 0 0 6.3504 2.0750 -1.5174 C 0 0 0 0 0 0 7.6006 2.3162 -0.9173 C 0 0 0 0 0 0 8.1790 1.3413 -0.0828 C 0 0 0 0 0 0 7.5041 0.1280 0.1565 C 0 0 0 0 0 0 3.5889 -3.4794 -1.5318 N 0 0 0 0 0 0 0.6613 -2.7937 -1.0549 C 0 0 0 0 0 0 0.5064 -2.9606 -2.2674 O 0 0 0 0 0 0 -0.2288 -3.2626 -0.1431 N 0 0 0 0 0 0 -1.5079 -3.8523 -0.5591 C 0 0 0 0 0 0 -1.5286 -5.3582 -0.2636 C 0 0 0 0 0 0 -1.1066 -5.6667 1.1608 C 0 0 0 0 0 0 -1.4571 -6.9024 1.7428 C 0 0 0 0 0 0 -1.0759 -7.1947 3.0661 C 0 0 0 0 0 0 -0.3435 -6.2519 3.8116 C 0 0 0 0 0 0 0.0104 -5.0181 3.2329 C 0 0 0 0 0 0 -0.3645 -4.7202 1.9062 C 0 0 0 0 0 0 0.0352 -3.3786 1.3032 C 0 0 0 0 0 0 -1.7175 -0.1896 -1.1627 H 0 0 0 0 0 0 -1.6834 0.9925 -2.4696 H 0 0 0 0 0 0 -0.2849 -0.0431 -2.1931 H 0 0 0 0 0 0 -1.3239 3.2304 -1.8036 H 0 0 0 0 0 0 -0.3592 4.9270 -0.2781 H 0 0 0 0 0 0 1.0297 4.2137 1.6621 H 0 0 0 0 0 0 1.4470 1.8053 2.0714 H 0 0 0 0 0 0 -0.3090 -0.6835 0.3785 H 0 0 0 0 0 0 4.7221 0.6896 -1.7582 H 0 0 0 0 0 0 5.9094 2.8200 -2.1643 H 0 0 0 0 0 0 8.1186 3.2464 -1.1016 H 0 0 0 0 0 0 9.1422 1.5221 0.3724 H 0 0 0 0 0 0 7.9588 -0.6172 0.7950 H 0 0 0 0 0 0 2.9252 -3.9546 -2.1322 H 0 0 0 0 0 0 4.5619 -3.7308 -1.6581 H 0 0 0 0 0 0 -2.3013 -3.3628 0.0071 H 0 0 0 0 0 0 -1.7430 -3.6740 -1.6098 H 0 0 0 0 0 0 -0.8502 -5.8788 -0.9409 H 0 0 0 0 0 0 -2.5264 -5.7589 -0.4463 H 0 0 0 0 0 0 -2.0199 -7.6307 1.1769 H 0 0 0 0 0 0 -1.3458 -8.1422 3.5094 H 0 0 0 0 0 0 -0.0512 -6.4758 4.8273 H 0 0 0 0 0 0 0.5746 -4.3012 3.8122 H 0 0 0 0 0 0 1.0901 -3.2416 1.5426 H 0 0 0 0 0 0 -0.5065 -2.5888 1.8246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 22 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 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 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 34 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02962417 > 85.9092 > 5.07019e-05 > 1 $$$$ ZINC02984995 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -6.4590 -1.4443 5.2537 C 0 0 0 0 0 0 -6.6948 -2.3174 4.0019 C 0 0 0 0 0 0 -8.2203 -2.3718 3.7717 C 0 0 0 0 0 0 -6.1926 -3.7456 4.3037 C 0 0 0 0 0 0 -5.9809 -1.6856 2.7589 C 0 0 1 0 0 0 -6.3175 -0.6489 2.6994 H 0 0 0 0 0 0 -4.4352 -1.6137 2.8767 C 0 0 0 0 0 0 -3.7884 -0.8163 1.7285 C 0 0 0 0 0 0 -4.3105 -1.2243 0.3737 C 0 0 0 0 0 0 -5.4896 -1.9128 0.2729 C 0 0 0 0 0 0 -5.8760 -2.3009 -1.3722 S 0 0 0 0 0 0 -4.4137 -1.5348 -1.9621 C 0 0 0 0 0 0 -3.7035 -0.9777 -0.9117 C 0 0 0 0 0 0 -2.4197 -0.2288 -1.1273 C 0 0 0 0 0 0 -1.6388 -0.5290 -2.0320 O 0 0 0 0 0 0 -2.2796 0.8386 -0.3286 N 0 0 0 0 0 0 -1.2013 1.7457 -0.1663 C 0 0 0 0 0 0 -0.0749 1.8107 -1.0214 C 0 0 0 0 0 0 0.9418 2.7523 -0.7790 C 0 0 0 0 0 0 0.8400 3.6328 0.3126 C 0 0 0 0 0 0 -0.2794 3.5744 1.1639 C 0 0 0 0 0 0 -1.3102 2.6302 0.9307 C 0 0 0 0 0 0 -2.4373 2.5085 1.7207 O 0 0 0 0 0 0 -2.5789 3.3862 2.8284 C 0 0 0 0 0 0 -4.0396 -1.5227 -3.2710 N 0 0 0 0 0 0 -4.7603 -1.7572 -4.3796 C 0 0 0 0 0 0 -5.9459 -2.0850 -4.3978 O 0 0 0 0 0 0 -3.9806 -1.6510 -5.6609 C 0 0 0 0 0 0 -2.9057 -0.7381 -5.7945 C 0 0 0 0 0 0 -2.1961 -0.6458 -7.0084 C 0 0 0 0 0 0 -2.5587 -1.4556 -8.1013 C 0 0 0 0 0 0 -3.6355 -2.3543 -7.9828 C 0 0 0 0 0 0 -4.3450 -2.4474 -6.7693 C 0 0 0 0 0 0 -6.3767 -2.3267 1.4019 C 0 0 0 0 0 0 -6.7486 -0.4074 5.0796 H 0 0 0 0 0 0 -7.0420 -1.8031 6.1029 H 0 0 0 0 0 0 -5.4178 -1.4482 5.5740 H 0 0 0 0 0 0 -8.4910 -3.0640 2.9740 H 0 0 0 0 0 0 -8.7477 -2.7082 4.6652 H 0 0 0 0 0 0 -8.6202 -1.3916 3.5092 H 0 0 0 0 0 0 -5.1300 -3.7631 4.5453 H 0 0 0 0 0 0 -6.7161 -4.1720 5.1602 H 0 0 0 0 0 0 -6.3511 -4.4256 3.4674 H 0 0 0 0 0 0 -4.0303 -2.6259 2.8603 H 0 0 0 0 0 0 -4.1211 -1.1727 3.8209 H 0 0 0 0 0 0 -2.7059 -0.9400 1.7821 H 0 0 0 0 0 0 -3.9869 0.2433 1.8917 H 0 0 0 0 0 0 -3.0367 0.9891 0.3206 H 0 0 0 0 0 0 0.0344 1.1551 -1.8714 H 0 0 0 0 0 0 1.7999 2.7979 -1.4341 H 0 0 0 0 0 0 1.6219 4.3555 0.4967 H 0 0 0 0 0 0 -0.3215 4.2671 1.9900 H 0 0 0 0 0 0 -1.7685 3.2558 3.5470 H 0 0 0 0 0 0 -2.6162 4.4287 2.5094 H 0 0 0 0 0 0 -3.5137 3.1664 3.3440 H 0 0 0 0 0 0 -3.0727 -1.2768 -3.4375 H 0 0 0 0 0 0 -2.6177 -0.0951 -4.9748 H 0 0 0 0 0 0 -1.3753 0.0505 -7.1022 H 0 0 0 0 0 0 -2.0154 -1.3831 -9.0324 H 0 0 0 0 0 0 -3.9210 -2.9713 -8.8226 H 0 0 0 0 0 0 -5.1754 -3.1352 -6.6855 H 0 0 0 0 0 0 -6.3407 -3.4128 1.4718 H 0 0 0 0 0 0 -7.4075 -2.0732 1.1530 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 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 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 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC02984995 > 5_S_2_34_7_6 > 23.1946 > 8.26555e-05 > 1 > 5_S_2_34_7_6 $$$$ ZINC03260869 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 6.7917 -5.0318 1.0794 C 0 0 0 0 0 0 6.1226 -4.8479 -0.2908 C 0 0 1 0 0 0 6.8872 -4.5532 -1.0132 H 0 0 0 0 0 0 5.5185 -6.1600 -0.7755 C 0 0 0 0 0 0 4.2089 -6.5457 -0.4056 C 0 0 0 0 0 0 3.6726 -7.7663 -0.8596 C 0 0 0 0 0 0 4.4411 -8.6128 -1.6809 C 0 0 0 0 0 0 5.7483 -8.2391 -2.0461 C 0 0 0 0 0 0 6.2850 -7.0182 -1.5929 C 0 0 0 0 0 0 5.1228 -3.7894 -0.2281 N 0 0 0 0 0 0 5.3356 -2.4710 -0.3692 C 0 0 0 0 0 0 6.4830 -2.0589 -0.5517 O 0 0 0 0 0 0 4.1506 -1.5789 -0.2996 C 0 0 0 0 0 0 4.3402 -0.2637 -0.6043 C 0 0 0 0 0 0 3.3663 0.8349 -0.7425 C 0 0 0 0 0 0 2.2106 0.7010 -1.5436 C 0 0 0 0 0 0 1.2903 1.7609 -1.6505 C 0 0 0 0 0 0 1.5166 2.9690 -0.9662 C 0 0 0 0 0 0 2.6904 3.1216 -0.1833 C 0 0 0 0 0 0 3.6001 2.0525 -0.0712 C 0 0 0 0 0 0 2.9587 4.2966 0.4808 O 0 0 0 0 0 0 2.2081 5.4138 0.0183 C 0 0 0 0 0 0 0.7294 5.0184 -0.1152 C 0 0 0 0 0 0 0.5957 3.9848 -1.0842 O 0 0 0 0 0 0 2.8466 -2.1665 0.0944 C 0 0 0 0 0 0 2.4796 -3.3306 -0.0863 O 0 0 0 0 0 0 2.0590 -1.3104 0.7601 N 0 0 0 0 0 0 0.7017 -1.5582 1.2238 C 0 0 1 0 0 0 0.1935 -2.1783 0.4819 H 0 0 0 0 0 0 0.7095 -2.3113 2.5633 C 0 0 0 0 0 0 -0.0516 -0.2420 1.3375 C 0 0 0 0 0 0 0.4976 0.8367 2.0668 C 0 0 0 0 0 0 -0.1939 2.0598 2.1555 C 0 0 0 0 0 0 -1.4374 2.2136 1.5136 C 0 0 0 0 0 0 -1.9911 1.1417 0.7878 C 0 0 0 0 0 0 -1.3016 -0.0835 0.7021 C 0 0 0 0 0 0 7.5677 -5.7962 1.0333 H 0 0 0 0 0 0 7.2627 -4.1076 1.4160 H 0 0 0 0 0 0 6.0699 -5.3373 1.8372 H 0 0 0 0 0 0 3.6057 -5.9148 0.2313 H 0 0 0 0 0 0 2.6703 -8.0531 -0.5757 H 0 0 0 0 0 0 4.0288 -9.5488 -2.0289 H 0 0 0 0 0 0 6.3400 -8.8890 -2.6744 H 0 0 0 0 0 0 7.2898 -6.7411 -1.8778 H 0 0 0 0 0 0 4.1510 -4.0753 -0.1520 H 0 0 0 0 0 0 5.3479 0.0533 -0.8384 H 0 0 0 0 0 0 2.0203 -0.2191 -2.0775 H 0 0 0 0 0 0 0.4011 1.6467 -2.2524 H 0 0 0 0 0 0 4.4867 2.1772 0.5334 H 0 0 0 0 0 0 2.3202 6.2331 0.7284 H 0 0 0 0 0 0 2.6057 5.7574 -0.9378 H 0 0 0 0 0 0 0.3303 4.6839 0.8427 H 0 0 0 0 0 0 0.1341 5.8752 -0.4304 H 0 0 0 0 0 0 2.3876 -0.3582 0.8319 H 0 0 0 0 0 0 -0.3081 -2.5055 2.9034 H 0 0 0 0 0 0 1.2123 -3.2746 2.4720 H 0 0 0 0 0 0 1.2163 -1.7425 3.3430 H 0 0 0 0 0 0 1.4514 0.7311 2.5628 H 0 0 0 0 0 0 0.2337 2.8814 2.7115 H 0 0 0 0 0 0 -1.9658 3.1537 1.5756 H 0 0 0 0 0 0 -2.9448 1.2605 0.2941 H 0 0 0 0 0 0 -1.7343 -0.8978 0.1390 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 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 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 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 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 M END > ZINC03260869 > 2_S_10_4_1_3 > 28_S_27_31_30_29 > 10.7305 > 7.63834e-05 > 1 > 2_S_10_4_1_3 > 28_S_27_31_30_29 $$$$ ZINC03737042 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 1.7276 10.8735 4.7851 C 0 0 0 0 0 0 1.1860 10.7751 3.4713 O 0 0 0 0 0 0 -0.0814 10.2483 3.3335 C 0 0 0 0 0 0 -0.9542 10.0050 4.4206 C 0 0 0 0 0 0 -2.2526 9.5129 4.1955 C 0 0 0 0 0 0 -2.7209 9.2664 2.8886 C 0 0 0 0 0 0 -1.8502 9.5195 1.8083 C 0 0 0 0 0 0 -0.5288 9.9790 2.0197 C 0 0 0 0 0 0 0.4232 10.2361 0.8544 C 0 0 1 0 0 0 1.4227 9.9155 1.1556 H 0 0 0 0 0 0 0.1285 9.4568 -0.4352 C 0 0 0 0 0 0 -0.0931 8.0639 -0.3733 C 0 0 0 0 0 0 -0.3647 7.3132 -1.5419 C 0 0 0 0 0 0 -0.3809 7.9592 -2.7973 C 0 0 0 0 0 0 -0.1294 9.3510 -2.8667 C 0 0 0 0 0 0 0.1293 10.0963 -1.6989 C 0 0 0 0 0 0 0.4060 11.5851 -1.8118 C 0 0 0 0 0 0 1.1625 12.1115 -0.5861 C 0 0 0 0 0 0 -0.6479 7.1735 -3.8982 O 0 0 0 0 0 0 -0.6650 7.7762 -5.1833 C 0 0 0 0 0 0 -0.6169 5.9588 -1.5358 O 0 0 0 0 0 0 -0.8261 5.2992 -0.2931 C 0 0 0 0 0 0 -1.2263 3.8442 -0.4641 C 0 0 0 0 0 0 -1.2552 2.9939 0.6618 C 0 0 0 0 0 0 -1.6342 1.6441 0.5238 C 0 0 0 0 0 0 -1.9896 1.1382 -0.7412 C 0 0 0 0 0 0 -1.9674 1.9828 -1.8676 C 0 0 0 0 0 0 -1.5886 3.3327 -1.7298 C 0 0 0 0 0 0 -4.0817 8.7467 2.6560 C 0 0 0 0 0 0 -4.8826 9.2472 1.6035 C 0 0 0 0 0 0 -6.1790 8.7445 1.3782 C 0 0 0 0 0 0 -6.6940 7.7299 2.2050 C 0 0 0 0 0 0 -5.9102 7.2215 3.2564 C 0 0 0 0 0 0 -4.6149 7.7279 3.4783 C 0 0 0 0 0 0 1.7257 9.9080 5.2939 H 0 0 0 0 0 0 2.7629 11.2098 4.7269 H 0 0 0 0 0 0 1.1815 11.5991 5.3896 H 0 0 0 0 0 0 -0.6610 10.1933 5.4431 H 0 0 0 0 0 0 -2.9031 9.3368 5.0412 H 0 0 0 0 0 0 -2.2100 9.3212 0.8082 H 0 0 0 0 0 0 -0.0621 7.5791 0.5911 H 0 0 0 0 0 0 -0.1318 9.8623 -3.8178 H 0 0 0 0 0 0 -0.5450 12.1065 -1.9344 H 0 0 0 0 0 0 0.9853 11.7824 -2.7163 H 0 0 0 0 0 0 1.2369 13.1992 -0.6260 H 0 0 0 0 0 0 2.1827 11.7224 -0.5727 H 0 0 0 0 0 0 -1.4380 8.5423 -5.2550 H 0 0 0 0 0 0 0.3034 8.2114 -5.4334 H 0 0 0 0 0 0 -0.8862 7.0157 -5.9323 H 0 0 0 0 0 0 -1.6140 5.8008 0.2714 H 0 0 0 0 0 0 0.0900 5.3301 0.2984 H 0 0 0 0 0 0 -0.9862 3.3738 1.6364 H 0 0 0 0 0 0 -1.6533 0.9953 1.3877 H 0 0 0 0 0 0 -2.2803 0.1027 -0.8482 H 0 0 0 0 0 0 -2.2413 1.5959 -2.8386 H 0 0 0 0 0 0 -1.5773 3.9713 -2.6018 H 0 0 0 0 0 0 -4.5116 10.0315 0.9616 H 0 0 0 0 0 0 -6.7816 9.1371 0.5716 H 0 0 0 0 0 0 -7.6884 7.3417 2.0336 H 0 0 0 0 0 0 -6.3025 6.4402 3.8919 H 0 0 0 0 0 0 -4.0262 7.3165 4.2854 H 0 0 0 0 0 0 0.4624 11.6964 0.6451 N 0 3 0 0 0 0 0.9022 12.0922 1.4652 H 0 0 0 0 0 0 -0.4953 12.0113 0.6082 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 29 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 9 11 1 0 0 0 9 62 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 21 1 0 0 0 14 15 2 0 0 0 14 19 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 45 1 0 0 0 18 46 1 0 0 0 18 62 1 0 0 0 19 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 62 63 1 0 0 0 62 64 1 0 0 0 M CHG 1 62 1 M END > ZINC03737042 > 9_R_62_8_11_10 > 36.3575 > 7.00657e-05 > 1 > 9_R_62_8_11_10 $$$$ ZINC03739070 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -0.9088 -3.9222 -2.3031 C 0 0 0 0 0 0 0.1171 -3.6757 -1.3521 O 0 0 0 0 0 0 0.0841 -2.5138 -0.6126 C 0 0 0 0 0 0 -0.9952 -1.5996 -0.6413 C 0 0 0 0 0 0 -0.9744 -0.4105 0.1268 C 0 0 0 0 0 0 0.1367 -0.1694 0.9840 C 0 0 0 0 0 0 1.2151 -1.0780 1.0019 C 0 0 0 0 0 0 1.2006 -2.2479 0.2085 C 0 0 0 0 0 0 2.2219 -3.1729 0.1927 O 0 0 0 0 0 0 3.3976 -2.9116 0.9464 C 0 0 0 0 0 0 0.1780 0.9873 1.8953 N 0 3 0 0 0 0 -0.8678 1.2795 2.4726 O 0 0 0 0 0 0 1.2348 1.5859 2.0219 O 0 5 0 0 0 0 -2.1374 0.5869 0.0238 C 0 0 1 0 0 0 -1.7554 1.5986 0.1703 H 0 0 0 0 0 0 -2.8218 0.6013 -1.3164 C 0 0 0 0 0 0 -4.1753 0.6077 -1.5077 C 0 0 0 0 0 0 -4.4031 0.6335 -2.9257 C 0 0 0 0 0 0 -5.5475 0.6382 -3.7523 C 0 0 0 0 0 0 -5.4485 0.6651 -5.1578 C 0 0 0 0 0 0 -4.1675 0.6917 -5.7635 C 0 0 0 0 0 0 -3.0072 0.6894 -4.9666 C 0 0 0 0 0 0 -3.1311 0.6601 -3.5697 C 0 0 0 0 0 0 -2.1948 0.6496 -2.5527 N 0 0 0 0 0 0 -1.1932 0.6697 -2.6986 H 0 0 0 0 0 0 -6.6364 0.6642 -5.8518 O 0 0 0 0 0 0 -6.5951 0.6567 -7.2748 C 0 0 0 0 0 0 -7.9846 0.6527 -7.8858 C 0 0 0 0 0 0 -8.2032 0.0417 -9.1389 C 0 0 0 0 0 0 -9.4868 0.0531 -9.7196 C 0 0 0 0 0 0 -10.5564 0.6811 -9.0528 C 0 0 0 0 0 0 -10.3417 1.3000 -7.8062 C 0 0 0 0 0 0 -9.0581 1.2883 -7.2256 C 0 0 0 0 0 0 -5.1431 0.5801 -0.3673 C 0 0 0 0 0 0 -4.4323 1.0187 0.9317 C 0 0 0 0 0 0 -0.9753 -3.1199 -3.0394 H 0 0 0 0 0 0 -0.6833 -4.8430 -2.8414 H 0 0 0 0 0 0 -1.8776 -4.0543 -1.8202 H 0 0 0 0 0 0 -1.8452 -1.8045 -1.2749 H 0 0 0 0 0 0 2.0476 -0.8629 1.6561 H 0 0 0 0 0 0 4.1126 -3.7187 0.7860 H 0 0 0 0 0 0 3.8761 -1.9824 0.6337 H 0 0 0 0 0 0 3.1857 -2.8693 2.0155 H 0 0 0 0 0 0 -6.5307 0.6189 -3.3075 H 0 0 0 0 0 0 -4.0507 0.7156 -6.8373 H 0 0 0 0 0 0 -2.0365 0.7115 -5.4395 H 0 0 0 0 0 0 -6.0722 1.5416 -7.6407 H 0 0 0 0 0 0 -6.0546 -0.2251 -7.6229 H 0 0 0 0 0 0 -7.3876 -0.4387 -9.6595 H 0 0 0 0 0 0 -9.6512 -0.4182 -10.6780 H 0 0 0 0 0 0 -11.5407 0.6907 -9.4991 H 0 0 0 0 0 0 -11.1613 1.7855 -7.2965 H 0 0 0 0 0 0 -8.8972 1.7681 -6.2712 H 0 0 0 0 0 0 -5.9929 1.2352 -0.5688 H 0 0 0 0 0 0 -5.5561 -0.4240 -0.2562 H 0 0 0 0 0 0 -4.2462 2.0945 0.9101 H 0 0 0 0 0 0 -5.0732 0.8301 1.7945 H 0 0 0 0 0 0 -3.1338 0.3108 1.0935 N 0 3 0 0 0 0 -2.7106 0.5740 1.9763 H 0 0 0 0 0 0 -3.3147 -0.6819 1.0943 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 14 1 0 0 0 6 7 2 0 0 0 6 11 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 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 14 15 1 0 0 0 14 16 1 0 0 0 14 58 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 26 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 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 3 11 1 13 -1 58 1 M END > ZINC03739070 > 14_S_58_16_5_15 > 19.6025 > 0.000105707 > 1 > 14_S_58_16_5_15 $$$$ ZINC03739071 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -1.4857 -3.5904 -7.4898 C 0 0 0 0 0 0 -0.8095 -3.7039 -8.7338 O 0 0 0 0 0 0 -0.0453 -2.6492 -9.1831 C 0 0 0 0 0 0 0.0011 -1.3889 -8.5418 C 0 0 0 0 0 0 0.8150 -0.3408 -9.0350 C 0 0 0 0 0 0 1.5539 -0.5546 -10.2333 C 0 0 0 0 0 0 1.5129 -1.8155 -10.8636 C 0 0 0 0 0 0 0.7215 -2.8671 -10.3475 C 0 0 0 0 0 0 0.6379 -4.1150 -10.9260 O 0 0 0 0 0 0 1.4480 -4.4040 -12.0568 C 0 0 0 0 0 0 2.3335 0.5224 -10.8677 N 0 3 0 0 0 0 3.4273 0.2460 -11.3348 O 0 0 0 0 0 0 1.8267 1.6429 -10.8821 O 0 5 0 0 0 0 0.8857 0.9934 -8.2781 C 0 0 2 0 0 0 1.8803 1.4243 -8.4043 H 0 0 0 0 0 0 0.6812 0.8720 -6.7922 C 0 0 0 0 0 0 -0.1179 1.6868 -6.0396 C 0 0 0 0 0 0 -0.0205 1.2370 -4.6788 C 0 0 0 0 0 0 -0.5946 1.6366 -3.4526 C 0 0 0 0 0 0 -0.2971 0.9770 -2.2433 C 0 0 0 0 0 0 0.6051 -0.1158 -2.2519 C 0 0 0 0 0 0 1.1954 -0.5374 -3.4581 C 0 0 0 0 0 0 0.8820 0.1334 -4.6496 C 0 0 0 0 0 0 1.2943 -0.0496 -5.9563 N 0 0 0 0 0 0 1.9489 -0.7622 -6.2540 H 0 0 0 0 0 0 -0.9227 1.4596 -1.1170 O 0 0 0 0 0 0 -0.6846 0.8095 0.1270 C 0 0 0 0 0 0 -1.4495 1.4594 1.2658 C 0 0 0 0 0 0 -1.7201 2.8444 1.2469 C 0 0 0 0 0 0 -2.4123 3.4472 2.3157 C 0 0 0 0 0 0 -2.8318 2.6685 3.4114 C 0 0 0 0 0 0 -2.5567 1.2877 3.4391 C 0 0 0 0 0 0 -1.8643 0.6852 2.3702 C 0 0 0 0 0 0 -0.9101 2.8044 -6.6404 C 0 0 0 0 0 0 -0.3330 3.1679 -8.0258 C 0 0 0 0 0 0 -0.7936 -3.3750 -6.6745 H 0 0 0 0 0 0 -2.2585 -2.8216 -7.5241 H 0 0 0 0 0 0 -1.9759 -4.5371 -7.2620 H 0 0 0 0 0 0 -0.5834 -1.2283 -7.6482 H 0 0 0 0 0 0 2.0913 -1.9494 -11.7662 H 0 0 0 0 0 0 2.5087 -4.2868 -11.8307 H 0 0 0 0 0 0 1.2890 -5.4402 -12.3558 H 0 0 0 0 0 0 1.1861 -3.7737 -12.9075 H 0 0 0 0 0 0 -1.2831 2.4673 -3.4280 H 0 0 0 0 0 0 0.8603 -0.6448 -1.3450 H 0 0 0 0 0 0 1.8828 -1.3704 -3.4519 H 0 0 0 0 0 0 -0.9799 -0.2387 0.0572 H 0 0 0 0 0 0 0.3774 0.8471 0.3740 H 0 0 0 0 0 0 -1.3965 3.4467 0.4104 H 0 0 0 0 0 0 -2.6196 4.5074 2.2962 H 0 0 0 0 0 0 -3.3620 3.1306 4.2321 H 0 0 0 0 0 0 -2.8753 0.6912 4.2820 H 0 0 0 0 0 0 -1.6538 -0.3740 2.4019 H 0 0 0 0 0 0 -1.9575 2.5106 -6.7282 H 0 0 0 0 0 0 -0.8961 3.6794 -5.9875 H 0 0 0 0 0 0 0.6165 3.6945 -7.9080 H 0 0 0 0 0 0 -1.0057 3.8505 -8.5476 H 0 0 0 0 0 0 -0.1054 1.9471 -8.8451 N 0 3 0 0 0 0 -0.9841 1.4589 -8.9330 H 0 0 0 0 0 0 0.2231 2.2122 -9.7668 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 14 1 0 0 0 6 7 2 0 0 0 6 11 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 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 14 15 1 0 0 0 14 16 1 0 0 0 14 58 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 26 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 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 58 59 1 0 0 0 58 60 1 0 0 0 M CHG 3 11 1 13 -1 58 1 M END > ZINC03739071 > 14_R_58_16_5_15 > 19.6025 > 8.27184e-05 > 1 > 14_R_58_16_5_15 $$$$ ZINC03786825 3D Structure written by MMmdl. 68 73 0 0 1 0 999 V2000 -6.6319 0.2065 -8.4813 C 0 0 0 0 0 0 -7.7668 0.0665 -7.6676 C 0 0 0 0 0 0 -8.3270 1.1987 -7.0500 C 0 0 0 0 0 0 -7.7661 2.4880 -7.2271 C 0 0 0 0 0 0 -6.6387 2.6231 -8.0738 C 0 0 0 0 0 0 -6.0765 1.4807 -8.6871 C 0 0 0 0 0 0 -6.0584 3.9748 -8.4255 C 0 0 0 0 0 0 -7.0663 4.8335 -9.1770 C 0 0 0 0 0 0 -8.1596 5.4980 -8.3498 C 0 0 0 0 0 0 -8.6210 6.7337 -8.8617 C 0 0 0 0 0 0 -9.6467 7.4553 -8.2316 C 0 0 0 0 0 0 -10.2406 6.9402 -7.0725 C 0 0 0 0 0 0 -9.7976 5.7127 -6.5531 C 0 0 0 0 0 0 -8.7529 4.9703 -7.1612 C 0 0 0 0 0 0 -8.3900 3.6540 -6.4488 C 0 0 2 0 0 0 -7.7821 3.8702 -5.0254 C 0 0 0 0 0 0 -7.7446 2.5911 -4.1623 C 0 0 0 0 0 0 -7.2240 2.8793 -2.7434 C 0 0 0 0 0 0 -5.8935 4.7711 -3.5790 C 0 0 0 0 0 0 -6.3818 4.5068 -5.0120 C 0 0 0 0 0 0 -5.2944 3.6863 -1.4245 C 0 0 0 0 0 0 -3.7567 3.7373 -1.4507 C 0 0 0 0 0 0 -3.1534 4.0414 -0.0656 C 0 0 0 0 0 0 -1.7081 4.2639 -0.1341 N 0 0 0 0 0 0 -0.7295 3.4502 0.4636 C 0 0 0 0 0 0 -0.8275 2.2459 1.1833 C 0 0 0 0 0 0 0.3787 1.6762 1.6565 C 0 0 0 0 0 0 1.6282 2.3034 1.4088 C 0 0 0 0 0 0 1.7009 3.5153 0.6827 C 0 0 0 0 0 0 0.4887 4.0559 0.2263 C 0 0 0 0 0 0 0.2231 5.2159 -0.4999 N 0 0 0 0 0 0 0.9214 5.8719 -0.8113 H 0 0 0 0 0 0 -1.0961 5.3292 -0.7051 C 0 0 0 0 0 0 -1.6564 6.2298 -1.3237 O 0 0 0 0 0 0 -6.2021 -0.6581 -8.9673 H 0 0 0 0 0 0 -8.2105 -0.9085 -7.5232 H 0 0 0 0 0 0 -9.1990 1.0604 -6.4273 H 0 0 0 0 0 0 -5.2255 1.5737 -9.3471 H 0 0 0 0 0 0 -5.1988 3.8201 -9.0789 H 0 0 0 0 0 0 -5.6653 4.5070 -7.5670 H 0 0 0 0 0 0 -7.5329 4.2531 -9.9747 H 0 0 0 0 0 0 -6.5027 5.6219 -9.6781 H 0 0 0 0 0 0 -8.1926 7.1415 -9.7666 H 0 0 0 0 0 0 -9.9852 8.3943 -8.6463 H 0 0 0 0 0 0 -11.0418 7.4816 -6.5898 H 0 0 0 0 0 0 -10.2896 5.3373 -5.6681 H 0 0 0 0 0 0 -9.3910 3.2689 -6.2459 H 0 0 0 0 0 0 -8.4435 4.5668 -4.5087 H 0 0 0 0 0 0 -7.1121 1.8357 -4.6316 H 0 0 0 0 0 0 -8.7435 2.1554 -4.1016 H 0 0 0 0 0 0 -7.1803 1.9415 -2.1863 H 0 0 0 0 0 0 -7.9232 3.5277 -2.2114 H 0 0 0 0 0 0 -6.5354 5.5114 -3.0969 H 0 0 0 0 0 0 -4.8981 5.2135 -3.6269 H 0 0 0 0 0 0 -5.6716 3.8458 -5.5089 H 0 0 0 0 0 0 -6.3940 5.4449 -5.5704 H 0 0 0 0 0 0 -5.5897 2.8550 -0.7815 H 0 0 0 0 0 0 -5.7018 4.5875 -0.9614 H 0 0 0 0 0 0 -3.4250 4.5021 -2.1520 H 0 0 0 0 0 0 -3.3527 2.7927 -1.8189 H 0 0 0 0 0 0 -3.3843 3.2415 0.6376 H 0 0 0 0 0 0 -3.6036 4.9467 0.3469 H 0 0 0 0 0 0 -1.7756 1.7674 1.3755 H 0 0 0 0 0 0 0.3504 0.7520 2.2167 H 0 0 0 0 0 0 2.5363 1.8507 1.7821 H 0 0 0 0 0 0 2.6488 3.9987 0.4936 H 0 0 0 0 0 0 -5.8784 3.5125 -2.7813 N 0 3 0 0 0 0 -5.2780 2.8635 -3.2720 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 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 20 1 0 0 0 16 17 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 51 1 0 0 0 18 52 1 0 0 0 18 67 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 67 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 21 67 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 63 1 0 0 0 27 28 1 0 0 0 27 64 1 0 0 0 28 29 2 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 29 66 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC03786825 > 85.2789 > 4.50789e-05 > 1 > 15_ANS_4_14_16_47 $$$$ ZINC03787638 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.2948 -0.9032 -4.6092 C 0 0 0 0 0 0 -1.8475 -0.8962 -3.1381 C 0 0 0 0 0 0 -1.3336 -2.2562 -2.6561 C 0 0 0 0 0 0 -0.8186 -3.0273 -3.4687 O 0 0 0 0 0 0 -1.5590 -2.6114 -1.2581 C 0 0 0 0 0 0 -1.3168 -1.7629 -0.1919 C 0 0 0 0 0 0 -1.5361 -2.4529 0.9976 N 0 0 0 0 0 0 -1.9012 -3.7565 0.7242 C 0 0 0 0 0 0 -1.9258 -3.9006 -0.6971 C 0 0 0 0 0 0 -2.2772 -5.1962 -1.2008 C 0 0 0 0 0 0 -2.5460 -6.2691 -0.3129 C 0 0 0 0 0 0 -2.5076 -6.0831 1.0780 C 0 0 0 0 0 0 -2.1903 -4.8216 1.5938 C 0 0 0 0 0 0 -2.8327 -7.5105 -0.7992 O 0 0 0 0 0 0 -2.3985 -5.4602 -2.7017 C 0 0 0 0 0 0 -0.2879 -6.8006 -2.7243 C 0 0 0 0 0 0 -1.2552 -5.9586 -4.8233 C 0 0 0 0 0 0 -1.3744 -1.9393 2.3011 C 0 0 0 0 0 0 -0.0788 -1.7317 2.8182 C 0 0 0 0 0 0 0.0835 -1.2136 4.1177 C 0 0 0 0 0 0 -1.0471 -0.9054 4.8997 C 0 0 0 0 0 0 -2.3411 -1.1148 4.3830 C 0 0 0 0 0 0 -2.5064 -1.6319 3.0832 C 0 0 0 0 0 0 -0.8279 -0.3353 -0.1731 C 0 0 0 0 0 0 0.8905 -0.3046 -0.7448 S 0 0 0 0 0 0 1.2788 1.4494 -0.4956 C 0 0 0 0 0 0 2.6955 1.7171 -0.9602 C 0 0 0 0 0 0 3.7800 1.5000 -0.0842 C 0 0 0 0 0 0 5.0981 1.7463 -0.5154 C 0 0 0 0 0 0 5.3367 2.2077 -1.8243 C 0 0 0 0 0 0 4.2572 2.4201 -2.7033 C 0 0 0 0 0 0 2.9386 2.1738 -2.2731 C 0 0 0 0 0 0 -2.6889 0.0721 -4.8958 H 0 0 0 0 0 0 -1.4621 -1.1269 -5.2776 H 0 0 0 0 0 0 -3.0784 -1.6405 -4.7862 H 0 0 0 0 0 0 -2.6830 -0.5894 -2.5088 H 0 0 0 0 0 0 -1.0534 -0.1609 -3.0090 H 0 0 0 0 0 0 -2.7131 -6.8958 1.7618 H 0 0 0 0 0 0 -2.1516 -4.6678 2.6633 H 0 0 0 0 0 0 -3.1101 -8.1279 -0.1325 H 0 0 0 0 0 0 -3.0830 -6.2883 -2.8904 H 0 0 0 0 0 0 -2.8822 -4.6013 -3.1670 H 0 0 0 0 0 0 -0.8248 -7.7505 -2.7124 H 0 0 0 0 0 0 0.6523 -6.9501 -3.2566 H 0 0 0 0 0 0 -0.0309 -6.5441 -1.6958 H 0 0 0 0 0 0 -1.7798 -5.1223 -5.2885 H 0 0 0 0 0 0 -0.2828 -6.0418 -5.3111 H 0 0 0 0 0 0 -1.8183 -6.8709 -5.0272 H 0 0 0 0 0 0 0.7905 -1.9656 2.2198 H 0 0 0 0 0 0 1.0753 -1.0534 4.5162 H 0 0 0 0 0 0 -0.9216 -0.5089 5.8978 H 0 0 0 0 0 0 -3.2066 -0.8782 4.9857 H 0 0 0 0 0 0 -3.5007 -1.7904 2.6912 H 0 0 0 0 0 0 -0.8700 0.1034 0.8234 H 0 0 0 0 0 0 -1.4458 0.3097 -0.7952 H 0 0 0 0 0 0 0.5764 2.0705 -1.0524 H 0 0 0 0 0 0 1.1772 1.7067 0.5596 H 0 0 0 0 0 0 3.6054 1.1420 0.9202 H 0 0 0 0 0 0 5.9273 1.5817 0.1578 H 0 0 0 0 0 0 6.3481 2.3980 -2.1541 H 0 0 0 0 0 0 4.4421 2.7731 -3.7077 H 0 0 0 0 0 0 2.1173 2.3371 -2.9554 H 0 0 0 0 0 0 -1.0981 -5.7370 -3.3676 N 0 3 0 0 0 0 -0.5852 -4.8611 -3.2847 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 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 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 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 63 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 63 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 63 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 2 0 0 0 30 60 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03787638 > 11.5603 > 0.000105078 > 1 $$$$ ZINC03830716 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 3.4229 1.7232 -1.3278 C 0 0 0 0 0 0 2.2463 0.7897 -1.0336 C 0 0 0 0 0 0 1.1182 1.5683 -0.6710 O 0 0 0 0 0 0 -0.0501 0.9625 -0.4177 C 0 0 0 0 0 0 -0.2185 -0.2551 -0.3629 O 0 0 0 0 0 0 -1.1962 1.9582 -0.1012 C 0 0 0 0 0 0 -0.8728 2.6975 1.2288 C 0 0 0 0 0 0 -0.9150 1.7820 2.4681 C 0 0 0 0 0 0 -2.6282 0.3750 1.4166 C 0 0 0 0 0 0 -2.5550 1.2293 0.1315 C 0 0 0 0 0 0 -2.3788 0.3372 3.8676 C 0 0 0 0 0 0 -2.4828 1.1864 5.1619 C 0 0 0 0 0 0 -2.7175 0.3494 6.4541 C 0 0 0 0 0 0 -3.9910 -0.3736 6.2490 C 0 0 0 0 0 0 -4.9833 -0.9352 6.0580 N 0 0 0 0 0 0 -1.5341 -0.6192 6.6166 C 0 0 0 0 0 0 -1.6663 -2.0106 6.3803 C 0 0 0 0 0 0 -0.5547 -2.8658 6.5058 C 0 0 0 0 0 0 0.7006 -2.3457 6.8690 C 0 0 0 0 0 0 0.8444 -0.9680 7.1119 C 0 0 0 0 0 0 -0.2654 -0.1112 6.9858 C 0 0 0 0 0 0 -2.8614 1.2096 7.7210 C 0 0 0 0 0 0 -2.7326 2.6226 7.7150 C 0 0 0 0 0 0 -2.8708 3.3595 8.9074 C 0 0 0 0 0 0 -3.1374 2.6999 10.1204 C 0 0 0 0 0 0 -3.2651 1.3000 10.1417 C 0 0 0 0 0 0 -3.1275 0.5623 8.9511 C 0 0 0 0 0 0 -1.3459 2.9246 -1.2961 C 0 0 0 0 0 0 -1.8203 2.4340 -2.5390 C 0 0 0 0 0 0 -1.9699 3.2879 -3.6478 C 0 0 0 0 0 0 -1.6428 4.6501 -3.5370 C 0 0 0 0 0 0 -1.1597 5.1538 -2.3170 C 0 0 0 0 0 0 -1.0095 4.3006 -1.2069 C 0 0 0 0 0 0 3.1870 2.4053 -2.1452 H 0 0 0 0 0 0 3.6820 2.3216 -0.4543 H 0 0 0 0 0 0 4.3067 1.1536 -1.6160 H 0 0 0 0 0 0 2.5014 0.1028 -0.2254 H 0 0 0 0 0 0 2.0154 0.1892 -1.9150 H 0 0 0 0 0 0 0.1114 3.1679 1.1731 H 0 0 0 0 0 0 -1.5844 3.5109 1.3788 H 0 0 0 0 0 0 -0.6728 2.3844 3.3436 H 0 0 0 0 0 0 -0.1438 1.0111 2.4078 H 0 0 0 0 0 0 -3.6482 0.0006 1.5227 H 0 0 0 0 0 0 -1.9968 -0.5113 1.3400 H 0 0 0 0 0 0 -3.3529 1.9735 0.1574 H 0 0 0 0 0 0 -2.7933 0.5845 -0.7158 H 0 0 0 0 0 0 -3.2734 -0.2821 3.7826 H 0 0 0 0 0 0 -1.5392 -0.3588 3.9238 H 0 0 0 0 0 0 -1.5767 1.7778 5.2882 H 0 0 0 0 0 0 -3.3089 1.8907 5.0508 H 0 0 0 0 0 0 -2.6139 -2.4557 6.1097 H 0 0 0 0 0 0 -0.6658 -3.9280 6.3348 H 0 0 0 0 0 0 1.5499 -3.0064 6.9764 H 0 0 0 0 0 0 1.8058 -0.5723 7.4091 H 0 0 0 0 0 0 -0.1368 0.9418 7.1947 H 0 0 0 0 0 0 -2.5272 3.1780 6.8142 H 0 0 0 0 0 0 -2.7730 4.4361 8.8971 H 0 0 0 0 0 0 -3.2438 3.2662 11.0353 H 0 0 0 0 0 0 -3.4685 0.7912 11.0739 H 0 0 0 0 0 0 -3.2250 -0.5142 8.9924 H 0 0 0 0 0 0 -2.0652 1.3898 -2.6683 H 0 0 0 0 0 0 -2.3306 2.8969 -4.5890 H 0 0 0 0 0 0 -1.7540 5.3056 -4.3896 H 0 0 0 0 0 0 -0.8978 6.1996 -2.2369 H 0 0 0 0 0 0 -0.6199 4.7402 -0.3024 H 0 0 0 0 0 0 -2.2545 1.1533 2.6272 N 0 3 0 0 0 0 -2.9345 1.8994 2.6929 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 10 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 66 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 9 66 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 11 66 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 22 1 0 0 0 14 15 3 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 26 59 1 0 0 0 27 60 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 30 62 1 0 0 0 31 32 2 0 0 0 31 63 1 0 0 0 32 33 1 0 0 0 32 64 1 0 0 0 33 65 1 0 0 0 66 67 1 0 0 0 M CHG 1 66 1 M END > ZINC03830716 > 71.4351 > 6.11641e-05 > 1 $$$$ ZINC03850235 3D Structure written by MMmdl. 57 62 0 0 1 0 999 V2000 -6.0861 -0.4011 1.0456 C 0 0 0 0 0 0 -5.1168 -0.3869 0.0245 C 0 0 0 0 0 0 -4.0585 0.5408 0.0703 C 0 0 0 0 0 0 -3.9651 1.4647 1.1338 C 0 0 0 0 0 0 -4.9365 1.4420 2.1567 C 0 0 0 0 0 0 -5.9951 0.5134 2.1125 C 0 0 0 0 0 0 -2.8204 2.4657 1.2121 C 0 0 0 0 0 0 -2.2611 2.9179 -0.0613 N 0 0 0 0 0 0 -3.1837 3.6934 -0.8950 C 0 0 0 0 0 0 -2.9316 3.5165 -2.4047 C 0 0 0 0 0 0 -3.2042 2.1843 -2.7894 O 0 0 0 0 0 0 -0.9219 3.0159 -0.2049 C 0 0 0 0 0 0 -0.0563 1.9333 -0.0143 C 0 0 0 0 0 0 1.3483 2.1679 -0.1734 C 0 0 0 0 0 0 2.1033 1.0057 0.0322 C 0 0 0 0 0 0 3.4954 0.8429 -0.0253 C 0 0 0 0 0 0 4.0330 -0.4158 0.2083 C 0 0 0 0 0 0 3.1830 -1.5052 0.5073 C 0 0 0 0 0 0 1.8351 -1.3571 0.5776 N 0 0 0 0 0 0 1.3292 -0.1058 0.3315 C 0 0 0 0 0 0 -0.3945 0.2055 0.3795 S 0 0 0 0 0 0 3.6816 -2.8670 0.7780 C 0 0 0 0 0 0 4.5649 -3.5142 -0.1149 C 0 0 0 0 0 0 5.0451 -4.8114 0.1539 C 0 0 0 0 0 0 4.6419 -5.4817 1.3238 C 0 0 0 0 0 0 3.7550 -4.8544 2.2185 C 0 0 0 0 0 0 3.2790 -3.5572 1.9429 C 0 0 0 0 0 0 5.5382 -0.3909 0.1298 C 0 0 0 0 0 0 5.8790 1.1154 0.0202 C 0 0 0 0 0 0 4.5637 1.8683 -0.2949 C 0 0 0 0 0 0 1.8272 3.3779 -0.4843 N 0 0 0 0 0 0 0.8969 4.3186 -0.6382 C 0 0 0 0 0 0 -0.4201 4.2175 -0.5232 N 0 0 0 0 0 0 -6.8973 -1.1135 1.0100 H 0 0 0 0 0 0 -5.1819 -1.0856 -0.7967 H 0 0 0 0 0 0 -3.3205 0.5456 -0.7193 H 0 0 0 0 0 0 -4.8734 2.1374 2.9809 H 0 0 0 0 0 0 -6.7370 0.5015 2.8976 H 0 0 0 0 0 0 -2.0411 2.0329 1.8400 H 0 0 0 0 0 0 -3.1693 3.3480 1.7501 H 0 0 0 0 0 0 -4.2172 3.4274 -0.6703 H 0 0 0 0 0 0 -3.0759 4.7467 -0.6327 H 0 0 0 0 0 0 -3.5949 4.1792 -2.9618 H 0 0 0 0 0 0 -1.9145 3.7873 -2.6886 H 0 0 0 0 0 0 -3.0291 2.0892 -3.7129 H 0 0 0 0 0 0 4.8650 -3.0128 -1.0226 H 0 0 0 0 0 0 5.7173 -5.2938 -0.5408 H 0 0 0 0 0 0 5.0055 -6.4779 1.5311 H 0 0 0 0 0 0 3.4349 -5.3672 3.1138 H 0 0 0 0 0 0 2.5922 -3.0787 2.6264 H 0 0 0 0 0 0 5.9923 -0.8570 1.0056 H 0 0 0 0 0 0 5.8677 -0.9269 -0.7603 H 0 0 0 0 0 0 6.2390 1.4536 0.9928 H 0 0 0 0 0 0 6.6706 1.3222 -0.7004 H 0 0 0 0 0 0 4.5140 2.1718 -1.3410 H 0 0 0 0 0 0 4.4354 2.7529 0.3299 H 0 0 0 0 0 0 1.2670 5.3002 -0.8932 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 12 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 45 1 0 0 0 12 33 2 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 14 31 1 0 0 0 15 20 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 28 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 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 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 31 32 2 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 M END > ZINC03850235 > -65.8738 > 7.78329e-05 > 1 $$$$ ZINC03857381 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.9132 -4.9322 -9.7135 C 0 0 0 0 0 0 0.2998 -5.3442 -8.3742 C 0 0 0 0 0 0 1.3201 -5.3125 -7.3872 O 0 0 0 0 0 0 0.9894 -5.6570 -6.0947 C 0 0 0 0 0 0 2.0290 -5.6339 -5.1443 C 0 0 0 0 0 0 1.7845 -5.9666 -3.7986 C 0 0 0 0 0 0 0.4823 -6.3143 -3.3796 C 0 0 0 0 0 0 -0.5575 -6.3640 -4.3284 C 0 0 0 0 0 0 -0.3114 -6.0311 -5.6745 C 0 0 0 0 0 0 0.2222 -6.6590 -2.0561 N 0 0 0 0 0 0 0.2690 -5.7946 -1.0880 C 0 0 0 0 0 0 0.4118 -4.3892 -1.1232 N 0 0 0 0 0 0 0.6337 -3.8226 0.1300 C 0 0 0 0 0 0 0.4846 -4.6653 1.1564 C 0 0 0 0 0 0 0.1593 -6.3111 0.6563 S 0 0 0 0 0 0 0.6668 -4.3230 2.5042 N 0 0 0 0 0 0 0.2853 -4.9809 3.6091 C 0 0 0 0 0 0 -0.3201 -6.0507 3.6299 O 0 0 0 0 0 0 0.6336 -4.2931 4.8676 C 0 0 0 0 0 0 0.4156 -4.6539 6.1692 C 0 0 0 0 0 0 0.9578 -3.6156 6.9777 C 0 0 0 0 0 0 1.4688 -2.6921 6.1107 C 0 0 0 0 0 0 1.2795 -3.0878 4.8213 O 0 0 0 0 0 0 0.9018 -2.3819 0.3038 C 0 0 0 0 0 0 2.0725 -1.8167 -0.2419 C 0 0 0 0 0 0 2.3368 -0.4441 -0.0709 C 0 0 0 0 0 0 1.4329 0.3670 0.6464 C 0 0 0 0 0 0 0.2600 -0.1989 1.1876 C 0 0 0 0 0 0 -0.0059 -1.5710 1.0172 C 0 0 0 0 0 0 1.7160 1.8444 0.8246 C 0 0 0 0 0 0 -0.0755 -3.5435 -2.2217 C 0 0 0 0 0 0 -1.5863 -3.4221 -2.2376 C 0 0 0 0 0 0 -2.2523 -2.2653 -2.1045 C 0 0 0 0 0 0 0.1648 -4.9418 -10.5058 H 0 0 0 0 0 0 1.3313 -3.9270 -9.6576 H 0 0 0 0 0 0 1.7150 -5.6130 -10.0000 H 0 0 0 0 0 0 -0.1198 -6.3481 -8.4562 H 0 0 0 0 0 0 -0.5051 -4.6557 -8.1122 H 0 0 0 0 0 0 3.0267 -5.3613 -5.4547 H 0 0 0 0 0 0 2.5974 -5.9502 -3.0877 H 0 0 0 0 0 0 -1.5518 -6.6536 -4.0214 H 0 0 0 0 0 0 -1.1391 -6.0744 -6.3645 H 0 0 0 0 0 0 1.0975 -3.4264 2.6791 H 0 0 0 0 0 0 -0.0772 -5.5617 6.4876 H 0 0 0 0 0 0 0.9719 -3.5535 8.0565 H 0 0 0 0 0 0 1.9749 -1.7451 6.2361 H 0 0 0 0 0 0 2.7666 -2.4353 -0.7931 H 0 0 0 0 0 0 3.2348 -0.0174 -0.4946 H 0 0 0 0 0 0 -0.4424 0.4171 1.7309 H 0 0 0 0 0 0 -0.9114 -1.9978 1.4252 H 0 0 0 0 0 0 1.2972 2.4105 -0.0077 H 0 0 0 0 0 0 1.2763 2.2177 1.7499 H 0 0 0 0 0 0 2.7892 2.0336 0.8631 H 0 0 0 0 0 0 0.3495 -2.5434 -2.1559 H 0 0 0 0 0 0 0.2565 -3.8942 -3.1937 H 0 0 0 0 0 0 -2.1369 -4.3430 -2.3716 H 0 0 0 0 0 0 -1.7295 -1.3291 -1.9696 H 0 0 0 0 0 0 -3.3320 -2.2393 -2.1275 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 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 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 24 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 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 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 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 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03857381 > 25.9772 > 5.30553e-05 > 1 $$$$ ZINC03859172 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 3.1802 6.9733 -0.8334 C 0 0 0 0 0 0 1.8837 6.2058 -1.0973 C 0 0 0 0 0 0 1.8586 5.0668 -0.2496 O 0 0 0 0 0 0 0.7792 4.2148 -0.3317 C 0 0 0 0 0 0 0.7998 3.0784 0.4996 C 0 0 0 0 0 0 -0.2599 2.1518 0.4807 C 0 0 0 0 0 0 -1.3656 2.3438 -0.3723 C 0 0 0 0 0 0 -1.3909 3.4822 -1.2035 C 0 0 0 0 0 0 -0.3316 4.4104 -1.1886 C 0 0 0 0 0 0 -2.4723 1.3726 -0.3940 C 0 0 0 0 0 0 -3.5042 1.4462 0.5794 C 0 0 0 0 0 0 -4.5430 0.4831 0.5504 C 0 0 0 0 0 0 -4.6282 -0.5045 -0.3599 N 0 0 0 0 0 0 -3.6252 -0.5407 -1.2818 C 0 0 0 0 0 0 -2.5095 0.3483 -1.3842 C 0 0 0 0 0 0 -1.6418 -0.0136 -2.5045 C 0 0 0 0 0 0 -2.1138 -1.1154 -3.1940 C 0 0 0 0 0 0 -3.5877 -1.7718 -2.5259 S 0 0 0 0 0 0 -1.5646 -1.8521 -4.3612 C 0 0 0 0 0 0 -0.3563 -1.8705 -4.5925 O 0 0 0 0 0 0 -2.4486 -2.4455 -5.1713 N 0 0 0 0 0 0 -2.0952 -3.1874 -6.3694 C 0 0 0 0 0 0 -3.2845 -3.9508 -6.9242 C 0 0 0 0 0 0 -4.0787 -4.7510 -6.0735 C 0 0 0 0 0 0 -5.1831 -5.4558 -6.5905 C 0 0 0 0 0 0 -5.4975 -5.3663 -7.9601 C 0 0 0 0 0 0 -4.7054 -4.5738 -8.8131 C 0 0 0 0 0 0 -3.6005 -3.8688 -8.2968 C 0 0 0 0 0 0 -0.4724 0.7135 -2.8091 N 0 0 0 0 0 0 -5.6843 0.5014 1.5565 C 0 0 0 0 0 0 -5.3866 1.3421 2.8037 C 0 0 0 0 0 0 -4.7961 2.6994 2.4167 C 0 0 0 0 0 0 -3.4744 2.5343 1.6543 C 0 0 0 0 0 0 3.2450 7.8600 -1.4639 H 0 0 0 0 0 0 3.2377 7.2950 0.2066 H 0 0 0 0 0 0 4.0504 6.3499 -1.0397 H 0 0 0 0 0 0 1.8438 5.9025 -2.1447 H 0 0 0 0 0 0 1.0277 6.8510 -0.8937 H 0 0 0 0 0 0 1.6411 2.9167 1.1576 H 0 0 0 0 0 0 -0.2240 1.2849 1.1244 H 0 0 0 0 0 0 -2.2296 3.6395 -1.8662 H 0 0 0 0 0 0 -0.3962 5.2629 -1.8467 H 0 0 0 0 0 0 -3.4271 -2.3677 -4.9437 H 0 0 0 0 0 0 -1.7027 -2.4941 -7.1152 H 0 0 0 0 0 0 -1.2975 -3.8985 -6.1458 H 0 0 0 0 0 0 -3.8399 -4.8334 -5.0226 H 0 0 0 0 0 0 -5.7877 -6.0680 -5.9368 H 0 0 0 0 0 0 -6.3441 -5.9078 -8.3570 H 0 0 0 0 0 0 -4.9451 -4.5072 -9.8646 H 0 0 0 0 0 0 -2.9994 -3.2636 -8.9604 H 0 0 0 0 0 0 -0.1076 1.3966 -2.1550 H 0 0 0 0 0 0 0.2128 0.3006 -3.4335 H 0 0 0 0 0 0 -6.5636 0.8991 1.0488 H 0 0 0 0 0 0 -5.9314 -0.5198 1.8505 H 0 0 0 0 0 0 -6.2933 1.4682 3.3958 H 0 0 0 0 0 0 -4.6728 0.8112 3.4350 H 0 0 0 0 0 0 -5.5122 3.2301 1.7874 H 0 0 0 0 0 0 -4.6429 3.3215 3.2994 H 0 0 0 0 0 0 -2.6814 2.2802 2.3588 H 0 0 0 0 0 0 -3.2005 3.4930 1.2121 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 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 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 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 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC03859172 > 45.7458 > 4.65766e-05 > 1 $$$$ ZINC03868639 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.0761 5.2614 1.3443 C 0 0 0 0 0 0 -2.6095 4.9326 1.0609 C 0 0 0 0 0 0 -2.5091 3.5401 0.8064 O 0 0 0 0 0 0 -1.2692 3.0020 0.5273 C 0 0 0 0 0 0 -0.0749 3.7635 0.4712 C 0 0 0 0 0 0 1.1649 3.1587 0.1794 C 0 0 0 0 0 0 1.2029 1.7694 -0.0639 C 0 0 0 0 0 0 0.0255 1.0022 -0.0091 C 0 0 0 0 0 0 -1.2185 1.6112 0.2850 C 0 0 0 0 0 0 -2.4114 0.9230 0.3549 O 0 0 0 0 0 0 -2.4158 -0.4741 0.0934 C 0 0 0 0 0 0 -3.8046 -1.0829 0.1894 C 0 0 0 0 0 0 -3.9544 -2.4843 0.1335 C 0 0 0 0 0 0 -5.2342 -3.0674 0.2125 C 0 0 0 0 0 0 -6.3762 -2.2515 0.3445 C 0 0 0 0 0 0 -6.2306 -0.8504 0.3994 C 0 0 0 0 0 0 -4.9504 -0.2683 0.3202 C 0 0 0 0 0 0 -7.7529 -2.8768 0.4331 C 0 0 0 0 0 0 2.3645 4.0125 0.1044 C 0 0 0 0 0 0 3.4655 3.8283 -0.6532 C 0 0 0 0 0 0 4.6305 4.6752 -0.6399 C 0 0 0 0 0 0 4.8451 5.6695 0.0546 O 0 0 0 0 0 0 5.4567 4.1393 -1.5565 N 0 0 0 0 0 0 4.9070 3.0453 -2.1344 C 0 0 0 0 0 0 5.3834 2.3136 -2.9959 O 0 0 0 0 0 0 3.7070 2.8592 -1.5925 N 0 0 0 0 0 0 6.7598 4.7721 -1.8370 C 0 0 0 0 0 0 7.5761 4.2271 -3.0016 C 0 0 0 0 0 0 8.6072 3.2919 -2.7688 C 0 0 0 0 0 0 9.3597 2.7852 -3.8466 C 0 0 0 0 0 0 9.0840 3.2110 -5.1607 C 0 0 0 0 0 0 8.0543 4.1428 -5.3962 C 0 0 0 0 0 0 7.3012 4.6499 -4.3205 C 0 0 0 0 0 0 6.3100 5.5429 -4.5559 F 0 0 0 0 0 0 -4.2074 6.3241 1.5472 H 0 0 0 0 0 0 -4.7045 5.0008 0.4924 H 0 0 0 0 0 0 -4.4389 4.7058 2.2093 H 0 0 0 0 0 0 -1.9989 5.2081 1.9222 H 0 0 0 0 0 0 -2.2660 5.5040 0.1973 H 0 0 0 0 0 0 -0.0915 4.8280 0.6455 H 0 0 0 0 0 0 2.1358 1.2663 -0.2671 H 0 0 0 0 0 0 0.1047 -0.0578 -0.1923 H 0 0 0 0 0 0 -2.0331 -0.6674 -0.9099 H 0 0 0 0 0 0 -1.7704 -0.9858 0.8091 H 0 0 0 0 0 0 -3.0851 -3.1170 0.0306 H 0 0 0 0 0 0 -5.3344 -4.1424 0.1716 H 0 0 0 0 0 0 -7.0978 -0.2143 0.5028 H 0 0 0 0 0 0 -4.8525 0.8074 0.3618 H 0 0 0 0 0 0 -7.7882 -3.8211 -0.1107 H 0 0 0 0 0 0 -8.0117 -3.0691 1.4745 H 0 0 0 0 0 0 -8.5083 -2.2158 0.0073 H 0 0 0 0 0 0 2.3694 4.8558 0.7832 H 0 0 0 0 0 0 3.0464 2.1470 -1.8564 H 0 0 0 0 0 0 6.5994 5.8367 -2.0189 H 0 0 0 0 0 0 7.3671 4.7194 -0.9323 H 0 0 0 0 0 0 8.8198 2.9550 -1.7648 H 0 0 0 0 0 0 10.1457 2.0660 -3.6655 H 0 0 0 0 0 0 9.6580 2.8204 -5.9882 H 0 0 0 0 0 0 7.8350 4.4694 -6.4016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 M END > ZINC03868639 > 19.6523 > 7.63951e-05 > 1 $$$$ ZINC03889724 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 5.9434 9.3601 -2.1436 C 0 0 0 0 0 0 6.1430 8.6735 -0.7866 C 0 0 0 0 0 0 5.4441 7.4364 -0.7405 O 0 0 0 0 0 0 4.1757 7.3724 -0.3004 C 0 0 0 0 0 0 3.5299 8.3554 0.0622 O 0 0 0 0 0 0 3.6270 5.9828 -0.3006 C 0 0 0 0 0 0 4.3705 4.8189 -0.3978 C 0 0 0 0 0 0 3.6032 3.6770 -0.3236 O 0 0 0 0 0 0 2.2941 4.0749 -0.1707 C 0 0 0 0 0 0 2.2747 5.4830 -0.1696 C 0 0 0 0 0 0 0.9938 6.1170 -0.0533 C 0 0 0 0 0 0 -0.1784 5.3184 0.1119 C 0 0 0 0 0 0 -0.1007 3.9046 0.1077 C 0 0 0 0 0 0 1.1535 3.2724 -0.0394 C 0 0 0 0 0 0 1.2536 1.8665 -0.0500 C 0 0 0 0 0 0 0.0936 1.0809 0.0879 C 0 0 0 0 0 0 -1.1617 1.7014 0.2362 C 0 0 0 0 0 0 -1.2597 3.1072 0.2463 C 0 0 0 0 0 0 -1.4284 5.8899 0.2361 O 0 0 0 0 0 0 -1.4873 7.1919 0.7124 C 0 0 0 0 0 0 0.8227 7.6262 -0.1241 C 0 0 0 0 0 0 -0.7693 9.5010 -0.1510 C 0 0 0 0 0 0 -2.0858 9.9937 -0.7784 C 0 0 0 0 0 0 -2.2072 11.4811 -0.6776 C 0 0 0 0 0 0 -2.9997 12.1800 0.1992 C 0 0 0 0 0 0 -2.8119 13.5355 -0.0107 N 0 0 0 0 0 0 -3.2951 14.2592 0.5050 H 0 0 0 0 0 0 -1.9090 13.7570 -1.0285 C 0 0 0 0 0 0 -1.5163 12.4615 -1.4763 C 0 0 0 0 0 0 -0.5858 12.3995 -2.5414 C 0 0 0 0 0 0 -0.0664 13.5740 -3.1240 C 0 0 0 0 0 0 -0.4686 14.8394 -2.6552 C 0 0 0 0 0 0 -1.3964 14.9321 -1.6018 C 0 0 0 0 0 0 5.8327 4.5356 -0.5457 C 0 0 0 0 0 0 6.2796 8.7202 -2.9600 H 0 0 0 0 0 0 4.8959 9.6070 -2.3159 H 0 0 0 0 0 0 6.5147 10.2874 -2.1933 H 0 0 0 0 0 0 5.8394 9.3314 0.0294 H 0 0 0 0 0 0 7.2032 8.4676 -0.6378 H 0 0 0 0 0 0 2.2173 1.3896 -0.1621 H 0 0 0 0 0 0 0.1674 0.0024 0.0808 H 0 0 0 0 0 0 -2.0509 1.0960 0.3427 H 0 0 0 0 0 0 -2.2332 3.5608 0.3613 H 0 0 0 0 0 0 -2.5282 7.5154 0.6848 H 0 0 0 0 0 0 -1.1214 7.2487 1.7406 H 0 0 0 0 0 0 1.3724 8.0140 -0.9816 H 0 0 0 0 0 0 1.2170 8.0606 0.7956 H 0 0 0 0 0 0 -0.7138 9.7899 0.9003 H 0 0 0 0 0 0 0.0588 10.0080 -0.6510 H 0 0 0 0 0 0 -2.1347 9.7004 -1.8284 H 0 0 0 0 0 0 -2.9461 9.5279 -0.2972 H 0 0 0 0 0 0 -3.6885 11.8324 0.9592 H 0 0 0 0 0 0 -0.2727 11.4448 -2.9304 H 0 0 0 0 0 0 0.6391 13.5107 -3.9419 H 0 0 0 0 0 0 -0.0707 15.7379 -3.1082 H 0 0 0 0 0 0 -1.7112 15.9017 -1.2450 H 0 0 0 0 0 0 6.0356 3.4655 -0.4892 H 0 0 0 0 0 0 6.2034 4.8920 -1.5069 H 0 0 0 0 0 0 6.4072 5.0221 0.2427 H 0 0 0 0 0 0 -0.5871 8.0350 -0.2800 N 0 3 2 0 0 0 -0.8432 7.7817 -1.2241 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 43 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 60 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 1 0 0 0 24 25 2 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 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 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 60 61 1 0 0 0 M CHG 1 60 1 M END > ZINC03889724 > 60_S_20_21_22_61 > 35.0782 > 9.41594e-05 > 1 > 60_S_20_21_22_61 $$$$ ZINC03890885 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.1353 9.6781 2.3796 C 0 0 0 0 0 0 3.2405 9.4072 1.3111 O 0 0 0 0 0 0 2.1273 10.2053 1.1734 C 0 0 0 0 0 0 1.8099 11.2869 2.0262 C 0 0 0 0 0 0 0.6438 12.0442 1.8102 C 0 0 0 0 0 0 -0.2407 11.7328 0.7472 C 0 0 0 0 0 0 0.0673 10.6399 -0.1015 C 0 0 0 0 0 0 1.2575 9.9060 0.1100 C 0 0 0 0 0 0 -0.8457 10.2943 -1.2153 C 0 0 0 0 0 0 -1.2355 9.1115 -1.5550 N 0 0 0 0 0 0 -0.8976 8.0415 -0.7914 N 0 0 0 0 0 0 -1.1260 6.7601 -1.1116 C 0 0 0 0 0 0 -1.7391 6.4067 -2.1173 O 0 0 0 0 0 0 -0.5914 5.7127 -0.1389 C 0 0 0 0 0 0 0.9307 6.2167 0.7271 S 0 0 0 0 0 0 0.7988 5.0643 2.0410 C 0 0 0 0 0 0 0.9629 3.7587 1.8496 N 0 0 0 0 0 0 0.7652 3.2483 3.1152 C 0 0 0 0 0 0 0.8060 1.9162 3.5774 C 0 0 0 0 0 0 0.5597 1.6220 4.9354 C 0 0 0 0 0 0 0.2674 2.6572 5.8481 C 0 0 0 0 0 0 0.2212 3.9956 5.4088 C 0 0 0 0 0 0 0.4718 4.2813 4.0521 C 0 0 0 0 0 0 0.5004 5.4519 3.3028 N 0 0 0 0 0 0 0.2461 6.8031 3.7784 C 0 0 0 0 0 0 -1.0834 7.3381 3.2674 C 0 0 0 0 0 0 -1.1514 8.6302 2.7060 C 0 0 0 0 0 0 -2.3692 9.1186 2.1943 C 0 0 0 0 0 0 -3.5255 8.3179 2.2432 C 0 0 0 0 0 0 -3.4673 7.0335 2.8164 C 0 0 0 0 0 0 -2.2512 6.5463 3.3322 C 0 0 0 0 0 0 -1.4052 12.4352 0.5059 O 0 0 0 0 0 0 -1.7619 13.4906 1.3870 C 0 0 0 0 0 0 3.6427 9.5766 3.3475 H 0 0 0 0 0 0 4.9559 8.9612 2.3510 H 0 0 0 0 0 0 4.5669 10.6764 2.2950 H 0 0 0 0 0 0 2.4481 11.5611 2.8523 H 0 0 0 0 0 0 0.4496 12.8636 2.4845 H 0 0 0 0 0 0 1.5183 9.0940 -0.5544 H 0 0 0 0 0 0 -1.2356 11.1310 -1.7959 H 0 0 0 0 0 0 -0.3918 8.2393 0.0603 H 0 0 0 0 0 0 -0.4053 4.7787 -0.6699 H 0 0 0 0 0 0 -1.3741 5.5122 0.5930 H 0 0 0 0 0 0 1.0271 1.1263 2.8756 H 0 0 0 0 0 0 0.5933 0.5962 5.2776 H 0 0 0 0 0 0 0.0773 2.4200 6.8870 H 0 0 0 0 0 0 -0.0069 4.7876 6.1053 H 0 0 0 0 0 0 0.2433 6.8136 4.8681 H 0 0 0 0 0 0 1.0688 7.4442 3.4571 H 0 0 0 0 0 0 -0.2679 9.2495 2.6578 H 0 0 0 0 0 0 -2.4187 10.1044 1.7544 H 0 0 0 0 0 0 -4.4571 8.6896 1.8410 H 0 0 0 0 0 0 -4.3563 6.4204 2.8565 H 0 0 0 0 0 0 -2.2184 5.5567 3.7654 H 0 0 0 0 0 0 -2.7124 13.9182 1.0679 H 0 0 0 0 0 0 -1.8902 13.1313 2.4091 H 0 0 0 0 0 0 -1.0206 14.2906 1.3727 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 2 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 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 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 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 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 > ZINC03890885 > 5.36156 > 9.0456e-05 > 1 $$$$ ZINC03916788 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 2.4092 7.0305 -6.3020 C 0 0 0 0 0 0 3.8370 7.8426 -8.1216 C 0 0 0 0 0 0 5.2296 7.7911 -8.7678 C 0 0 0 0 0 0 5.5502 6.3742 -9.2509 C 0 0 0 0 0 0 5.4173 5.3879 -8.0855 C 0 0 0 0 0 0 4.0249 5.4635 -7.4167 C 0 0 1 0 0 0 3.2824 5.1498 -8.1532 H 0 0 0 0 0 0 3.9612 4.4784 -6.2290 C 0 0 0 0 0 0 4.7240 5.0526 -5.1755 O 0 0 0 0 0 0 4.3320 4.7239 -3.9010 C 0 0 0 0 0 0 4.3896 5.7324 -2.9206 C 0 0 0 0 0 0 3.9267 5.4833 -1.6165 C 0 0 0 0 0 0 3.4147 4.2155 -1.2730 C 0 0 0 0 0 0 3.4195 3.1819 -2.2334 C 0 0 0 0 0 0 3.8713 3.4344 -3.5432 C 0 0 0 0 0 0 2.8394 3.9956 0.1203 C 0 0 0 0 0 0 1.5723 3.1244 0.1785 C 0 0 0 0 0 0 1.5325 1.9007 0.9186 C 0 0 0 0 0 0 2.6587 1.3694 1.6030 C 0 0 0 0 0 0 2.5755 0.1635 2.3254 C 0 0 0 0 0 0 1.3639 -0.5450 2.3792 C 0 0 0 0 0 0 0.2388 -0.0454 1.7054 C 0 0 0 0 0 0 0.3189 1.1612 0.9802 C 0 0 0 0 0 0 -0.8298 1.6191 0.3149 C 0 0 0 0 0 0 -0.7815 2.8046 -0.4292 C 0 0 0 0 0 0 0.4019 3.5631 -0.5119 C 0 0 0 0 0 0 0.3661 4.7614 -1.3701 C 0 0 0 0 0 0 0.4374 6.0675 -0.8388 C 0 0 0 0 0 0 0.4487 7.1905 -1.6908 C 0 0 0 0 0 0 0.3755 7.0151 -3.0870 C 0 0 0 0 0 0 0.2636 5.7205 -3.6239 C 0 0 0 0 0 0 0.2593 4.6040 -2.7685 C 0 0 0 0 0 0 0.4138 8.0898 -3.9262 O 0 0 0 0 0 0 1.2700 -1.7138 3.0746 O 0 0 0 0 0 0 2.3971 6.5013 -5.3498 H 0 0 0 0 0 0 2.2167 8.0785 -6.0669 H 0 0 0 0 0 0 1.5785 6.6684 -6.9096 H 0 0 0 0 0 0 3.0721 7.6371 -8.8732 H 0 0 0 0 0 0 3.6525 8.8555 -7.7587 H 0 0 0 0 0 0 5.2767 8.4869 -9.6075 H 0 0 0 0 0 0 5.9886 8.1223 -8.0568 H 0 0 0 0 0 0 4.8765 6.0916 -10.0621 H 0 0 0 0 0 0 6.5600 6.3363 -9.6641 H 0 0 0 0 0 0 6.2006 5.5884 -7.3514 H 0 0 0 0 0 0 5.6042 4.3757 -8.4497 H 0 0 0 0 0 0 4.3680 3.5033 -6.5018 H 0 0 0 0 0 0 2.9220 4.3167 -5.9349 H 0 0 0 0 0 0 4.7640 6.7143 -3.1683 H 0 0 0 0 0 0 3.9440 6.2782 -0.8846 H 0 0 0 0 0 0 3.0468 2.2005 -1.9736 H 0 0 0 0 0 0 3.8503 2.6250 -4.2578 H 0 0 0 0 0 0 2.5761 4.9620 0.5494 H 0 0 0 0 0 0 3.6520 3.6513 0.7492 H 0 0 0 0 0 0 3.6235 1.8440 1.6010 H 0 0 0 0 0 0 3.4523 -0.2097 2.8338 H 0 0 0 0 0 0 -0.6890 -0.5975 1.7486 H 0 0 0 0 0 0 -1.7517 1.0572 0.3636 H 0 0 0 0 0 0 -1.6696 3.1357 -0.9483 H 0 0 0 0 0 0 0.4963 6.2061 0.2311 H 0 0 0 0 0 0 0.5217 8.1773 -1.2576 H 0 0 0 0 0 0 0.1744 5.5764 -4.6893 H 0 0 0 0 0 0 0.1867 3.6098 -3.1851 H 0 0 0 0 0 0 0.1834 8.8940 -3.4805 H 0 0 0 0 0 0 2.0617 -1.9649 3.5248 H 0 0 0 0 0 0 3.7105 6.8702 -7.0010 N 0 3 2 0 0 0 4.4194 7.1107 -6.3189 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 65 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 65 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 65 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 16 53 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 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 59 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 65 66 1 0 0 0 M CHG 1 65 1 M END > ZINC03916788 > 6_S_65_8_5_7 > 65_R_6_2_1_66 > 54.3454 > 0.000156719 > 1 > 6_S_65_8_5_7 > 65_R_6_2_1_66 $$$$ ZINC03931554 3D Structure written by MMmdl. 70 73 0 0 1 0 999 V2000 -8.4793 2.9881 5.5526 C 0 0 0 0 0 0 -7.7374 1.6345 5.5504 C 0 0 0 0 0 0 -7.4878 1.1934 7.0080 C 0 0 0 0 0 0 -8.3954 0.5158 4.6725 C 0 0 1 0 0 0 -8.5578 0.9541 3.1807 C 0 0 0 0 0 0 -7.2483 1.2107 2.3950 C 0 0 0 0 0 0 -7.4901 1.4292 0.8917 C 0 0 0 0 0 0 -6.3638 1.7486 -1.3026 C 0 0 0 0 0 0 -4.9781 1.9103 -1.9166 C 0 0 0 0 0 0 -4.2378 0.7596 -2.3246 C 0 0 0 0 0 0 -4.7356 -0.5644 -2.1834 C 0 0 0 0 0 0 -3.9747 -1.6745 -2.5968 C 0 0 0 0 0 0 -2.7010 -1.4894 -3.1580 C 0 0 0 0 0 0 -2.1873 -0.1903 -3.3020 C 0 0 0 0 0 0 -2.9443 0.9245 -2.8870 C 0 0 0 0 0 0 -2.3912 2.2062 -3.0346 C 0 0 0 0 0 0 -3.1024 3.3407 -2.6134 C 0 0 0 0 0 0 -4.3981 3.2086 -2.0471 C 0 0 0 0 0 0 -5.0597 4.3930 -1.6224 C 0 0 0 0 0 0 -4.4543 5.6557 -1.7684 C 0 0 0 0 0 0 -3.1756 5.7653 -2.3381 C 0 0 0 0 0 0 -2.5012 4.6077 -2.7592 C 0 0 0 0 0 0 -7.4736 -0.6427 4.6360 C 0 0 0 0 0 0 -6.7449 -1.5403 4.5876 N 0 0 0 0 0 0 -9.7573 0.0809 5.2579 C 0 0 0 0 0 0 -10.9377 0.8118 4.9877 C 0 0 0 0 0 0 -12.1748 0.4120 5.5233 C 0 0 0 0 0 0 -12.2679 -0.7326 6.3492 C 0 0 0 0 0 0 -11.0999 -1.4709 6.6387 C 0 0 0 0 0 0 -9.8581 -1.0569 6.0960 C 0 0 0 0 0 0 -11.2476 -2.5738 7.4540 O 0 0 0 0 0 0 -10.1005 -3.3422 7.7847 C 0 0 0 0 0 0 -13.4481 -1.1816 6.9038 O 0 0 0 0 0 0 -14.6347 -0.4363 6.6780 C 0 0 0 0 0 0 -9.4691 2.9064 6.0025 H 0 0 0 0 0 0 -7.9303 3.7265 6.1387 H 0 0 0 0 0 0 -8.5933 3.4073 4.5546 H 0 0 0 0 0 0 -6.7490 1.8270 5.1326 H 0 0 0 0 0 0 -6.9046 0.2737 7.0649 H 0 0 0 0 0 0 -6.9340 1.9536 7.5604 H 0 0 0 0 0 0 -8.4222 1.0248 7.5452 H 0 0 0 0 0 0 -9.1940 1.8324 3.0916 H 0 0 0 0 0 0 -9.1003 0.1542 2.6727 H 0 0 0 0 0 0 -6.5681 0.3664 2.5148 H 0 0 0 0 0 0 -6.7379 2.0778 2.8172 H 0 0 0 0 0 0 -8.1103 2.3145 0.7374 H 0 0 0 0 0 0 -8.0396 0.5799 0.4801 H 0 0 0 0 0 0 -7.0067 2.5961 -1.5345 H 0 0 0 0 0 0 -6.8988 0.9073 -1.7407 H 0 0 0 0 0 0 -5.7020 -0.7924 -1.7672 H 0 0 0 0 0 0 -4.3677 -2.6763 -2.4899 H 0 0 0 0 0 0 -2.1175 -2.3414 -3.4792 H 0 0 0 0 0 0 -1.2048 -0.0566 -3.7335 H 0 0 0 0 0 0 -1.4060 2.3193 -3.4659 H 0 0 0 0 0 0 -6.0413 4.3964 -1.1805 H 0 0 0 0 0 0 -4.9716 6.5499 -1.4489 H 0 0 0 0 0 0 -2.7114 6.7350 -2.4547 H 0 0 0 0 0 0 -1.5162 4.7005 -3.1958 H 0 0 0 0 0 0 -10.9203 1.7022 4.3797 H 0 0 0 0 0 0 -13.0454 1.0050 5.2892 H 0 0 0 0 0 0 -8.9678 -1.6168 6.3343 H 0 0 0 0 0 0 -10.3971 -4.1677 8.4317 H 0 0 0 0 0 0 -9.6372 -3.7720 6.8955 H 0 0 0 0 0 0 -9.3645 -2.7476 8.3275 H 0 0 0 0 0 0 -15.4629 -0.9147 7.2008 H 0 0 0 0 0 0 -14.5467 0.5807 7.0625 H 0 0 0 0 0 0 -14.8898 -0.4038 5.6181 H 0 0 0 0 0 0 -6.2157 1.5795 0.1564 N 0 3 0 0 0 0 -5.6370 0.7632 0.3065 H 0 0 0 0 0 0 -5.7068 2.3806 0.5050 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 23 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 46 1 0 0 0 7 47 1 0 0 0 7 68 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 8 68 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 53 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 58 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 59 1 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 33 34 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 68 69 1 0 0 0 68 70 1 0 0 0 M CHG 1 68 1 M END > ZINC03931554 > 4_R_23_25_2_5 > 71.6767 > 5.91492e-05 > 1 > 4_R_23_25_2_5 $$$$ ZINC03937476 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 -0.3922 11.6668 -2.4334 C 0 0 0 0 0 0 -1.7263 11.8910 -1.6970 C 0 0 0 0 0 0 -1.7825 11.4703 -0.1909 C 0 0 1 0 0 0 -0.6756 12.1802 0.6610 C 0 0 0 0 0 0 -0.8303 13.7097 0.9064 C 0 0 1 0 0 0 -2.2679 14.0904 1.4324 C 0 0 1 0 0 0 -3.3724 13.3630 0.6240 C 0 0 0 0 0 0 -3.1487 11.8429 0.4599 C 0 0 1 0 0 0 -3.1408 11.4188 1.4623 H 0 0 0 0 0 0 -4.3327 11.1533 -0.2321 C 0 0 0 0 0 0 -4.2055 9.6255 -0.1779 C 0 0 0 0 0 0 -2.7797 9.0866 -0.1628 C 0 0 0 0 0 0 -1.6367 9.9331 -0.1350 C 0 0 0 0 0 0 -0.3588 9.3240 -0.0871 C 0 0 0 0 0 0 -0.2124 7.9250 -0.0656 C 0 0 0 0 0 0 -1.3502 7.0872 -0.0934 C 0 0 0 0 0 0 -2.6216 7.6851 -0.1417 C 0 0 0 0 0 0 -1.3074 5.7098 -0.0757 O 0 0 0 0 0 0 -0.0368 5.0737 -0.0254 C 0 0 0 0 0 0 -0.1368 3.5548 -0.0089 C 0 0 0 0 0 0 -1.3910 2.9120 -0.0515 C 0 0 0 0 0 0 -1.4391 1.5075 -0.0347 C 0 0 0 0 0 0 -0.2308 0.7959 0.0239 C 0 0 0 0 0 0 0.9736 1.3973 0.0647 N 0 0 0 0 0 0 1.0200 2.7445 0.0485 C 0 0 0 0 0 0 2.4134 3.3411 0.0965 C 0 0 0 0 0 0 -2.4454 13.9261 2.9661 C 0 0 0 0 0 0 -2.6538 15.0434 3.8123 C 0 0 0 0 0 0 -2.8134 14.8400 5.1928 C 0 0 0 0 0 0 -2.7673 13.5298 5.6916 C 0 0 0 0 0 0 -2.5551 12.4792 4.7872 C 0 0 0 0 0 0 -2.3970 12.6725 3.4654 N 0 0 0 0 0 0 -2.4789 15.4564 1.1015 O 0 0 0 0 0 0 0.2862 14.2025 1.8512 C 0 0 0 0 0 0 -0.5453 14.3685 -0.3252 O 0 0 0 0 0 0 0.4252 12.2292 -1.9859 H 0 0 0 0 0 0 -0.1135 10.6142 -2.4590 H 0 0 0 0 0 0 -0.4760 11.9977 -3.4686 H 0 0 0 0 0 0 -2.4794 11.3387 -2.2570 H 0 0 0 0 0 0 -1.9985 12.9377 -1.8159 H 0 0 0 0 0 0 -0.6642 11.6951 1.6380 H 0 0 0 0 0 0 0.3148 11.9989 0.2511 H 0 0 0 0 0 0 -3.4378 13.7991 -0.3727 H 0 0 0 0 0 0 -4.3402 13.5475 1.0903 H 0 0 0 0 0 0 -4.4055 11.4835 -1.2671 H 0 0 0 0 0 0 -5.2763 11.4478 0.2281 H 0 0 0 0 0 0 -4.7570 9.1768 -1.0049 H 0 0 0 0 0 0 -4.6831 9.2703 0.7363 H 0 0 0 0 0 0 0.5404 9.9177 -0.0854 H 0 0 0 0 0 0 0.7878 7.5228 -0.0331 H 0 0 0 0 0 0 -3.4940 7.0485 -0.1570 H 0 0 0 0 0 0 0.4947 5.3908 0.8732 H 0 0 0 0 0 0 0.5534 5.3674 -0.8949 H 0 0 0 0 0 0 -2.3094 3.4788 -0.0965 H 0 0 0 0 0 0 -2.3831 0.9850 -0.0663 H 0 0 0 0 0 0 -0.2300 -0.2841 0.0382 H 0 0 0 0 0 0 2.5991 3.9482 -0.7891 H 0 0 0 0 0 0 2.5309 3.9645 0.9824 H 0 0 0 0 0 0 3.1750 2.5612 0.1330 H 0 0 0 0 0 0 -2.6639 16.0542 3.4331 H 0 0 0 0 0 0 -2.9648 15.6772 5.8586 H 0 0 0 0 0 0 -2.8862 13.3310 6.7463 H 0 0 0 0 0 0 -2.5097 11.4570 5.1328 H 0 0 0 0 0 0 -3.3110 15.6948 1.4717 H 0 0 0 0 0 0 1.2794 14.0067 1.4472 H 0 0 0 0 0 0 0.2043 15.2765 2.0250 H 0 0 0 0 0 0 0.2379 13.7108 2.8232 H 0 0 0 0 0 0 0.3635 14.2437 -0.5377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 8 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 33 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 10 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 61 1 0 0 0 30 31 2 0 0 0 30 62 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 34 66 1 0 0 0 34 67 1 0 0 0 35 68 1 0 0 0 M END > ZINC03937476 > 3_R_13_8_4_2 > 5_R_35_6_4_34 > 6_R_33_5_27_7 > 8_R_3_7_10_9 > -11.7053 > 0.000120094 > 1 > 3_R_13_8_4_2 > 5_R_35_6_4_34 > 6_R_33_5_27_7 > 8_R_3_7_10_9 $$$$ ZINC03938009 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 0.4964 -4.2089 -2.6756 C 0 0 0 0 0 0 -0.6750 -3.4825 -2.9679 C 0 0 0 0 0 0 -0.7538 -2.1132 -2.6464 C 0 0 0 0 0 0 0.3362 -1.4735 -2.0249 C 0 0 0 0 0 0 1.5132 -2.1938 -1.7477 C 0 0 0 0 0 0 1.5924 -3.5654 -2.0675 C 0 0 0 0 0 0 2.6740 -1.4678 -1.1014 C 0 0 0 0 0 0 2.3012 -0.9515 0.2515 C 0 0 0 0 0 0 1.1546 -0.2609 0.6014 C 0 0 0 0 0 0 1.1166 -0.0252 2.0379 C 0 0 0 0 0 0 0.1354 0.5851 2.8604 C 0 0 0 0 0 0 0.3021 0.7276 4.2510 C 0 0 0 0 0 0 1.4763 0.2614 4.8671 C 0 0 0 0 0 0 2.4725 -0.3510 4.0915 C 0 0 0 0 0 0 2.2919 -0.4963 2.7040 C 0 0 0 0 0 0 3.3940 -1.2448 1.5713 S 0 0 0 0 0 0 1.6599 0.3922 6.2100 O 0 0 0 0 0 0 0.0510 0.1719 -0.3501 C 0 0 2 0 0 0 -0.8693 -0.3361 -0.0550 H 0 0 0 0 0 0 0.2754 -0.1399 -1.7226 O 0 0 0 0 0 0 -0.1989 1.6713 -0.2495 C 0 0 0 0 0 0 -1.5043 2.1720 -0.0673 C 0 0 0 0 0 0 -1.7326 3.5606 0.0069 C 0 0 0 0 0 0 -0.6515 4.4713 -0.1071 C 0 0 0 0 0 0 0.6508 3.9627 -0.2829 C 0 0 0 0 0 0 0.8763 2.5760 -0.3611 C 0 0 0 0 0 0 -0.7805 5.8419 -0.0609 O 0 0 0 0 0 0 -2.0882 6.3947 -0.0785 C 0 0 0 0 0 0 -1.9017 7.9151 -0.1963 C 0 0 0 0 0 0 -0.3064 9.5986 -1.0674 C 0 0 0 0 0 0 0.7989 9.8583 -2.1059 C 0 0 0 0 0 0 0.2601 9.7205 -3.5362 C 0 0 0 0 0 0 -0.4175 8.3554 -3.7167 C 0 0 0 0 0 0 -1.5005 8.1266 -2.6482 C 0 0 0 0 0 0 0.5561 -5.2597 -2.9216 H 0 0 0 0 0 0 -1.5118 -3.9761 -3.4405 H 0 0 0 0 0 0 -1.6493 -1.5552 -2.8755 H 0 0 0 0 0 0 2.4888 -4.1278 -1.8494 H 0 0 0 0 0 0 3.5347 -2.1341 -1.0336 H 0 0 0 0 0 0 2.9741 -0.6401 -1.7446 H 0 0 0 0 0 0 -0.7726 0.9487 2.4097 H 0 0 0 0 0 0 -0.4758 1.1968 4.8356 H 0 0 0 0 0 0 3.3734 -0.7192 4.5594 H 0 0 0 0 0 0 0.9151 0.7287 6.6846 H 0 0 0 0 0 0 -2.3361 1.4863 0.0108 H 0 0 0 0 0 0 -2.7502 3.8892 0.1529 H 0 0 0 0 0 0 1.4922 4.6350 -0.3647 H 0 0 0 0 0 0 1.8785 2.1974 -0.5077 H 0 0 0 0 0 0 -2.6638 6.0085 -0.9212 H 0 0 0 0 0 0 -2.6271 6.1486 0.8382 H 0 0 0 0 0 0 -2.8591 8.4172 -0.3457 H 0 0 0 0 0 0 -1.5145 8.2697 0.7606 H 0 0 0 0 0 0 -1.0659 10.3811 -1.1250 H 0 0 0 0 0 0 0.1277 9.6563 -0.0675 H 0 0 0 0 0 0 1.6261 9.1624 -1.9544 H 0 0 0 0 0 0 1.2162 10.8570 -1.9635 H 0 0 0 0 0 0 1.0706 9.8384 -4.2580 H 0 0 0 0 0 0 -0.4525 10.5208 -3.7444 H 0 0 0 0 0 0 0.3308 7.5622 -3.6677 H 0 0 0 0 0 0 -0.8582 8.2919 -4.7135 H 0 0 0 0 0 0 -1.9251 7.1324 -2.7902 H 0 0 0 0 0 0 -2.3165 8.8387 -2.7878 H 0 0 0 0 0 0 -0.9392 8.2675 -1.2755 N 0 3 0 0 0 0 -0.1952 7.5831 -1.1928 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 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 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 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 29 63 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03938009 > 18_R_20_9_21_19 > 55.6563 > 5.83932e-05 > 1 > 18_R_20_9_21_19 $$$$ ZINC03964711 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 -5.4404 8.0252 3.6814 C 0 0 0 0 0 0 -4.1357 8.8404 3.6122 C 0 0 0 0 0 0 -3.1097 8.3626 4.5568 N 0 0 0 0 0 0 -3.3385 8.7713 5.9530 C 0 0 0 0 0 0 -2.6903 10.1288 6.2736 C 0 0 0 0 0 0 -1.9517 7.7337 4.2146 C 0 0 0 0 0 0 -1.0445 7.5283 5.0204 O 0 0 0 0 0 0 -1.7295 7.3088 2.7870 C 0 0 0 0 0 0 -2.6186 6.4283 2.1314 C 0 0 0 0 0 0 -2.3637 6.0085 0.8112 C 0 0 0 0 0 0 -1.2099 6.4507 0.1314 C 0 0 0 0 0 0 -0.2989 7.2970 0.7999 C 0 0 0 0 0 0 -0.5577 7.7216 2.1175 C 0 0 0 0 0 0 -0.9289 5.9742 -1.2335 C 0 0 0 0 0 0 -0.9420 6.8166 -2.3000 C 0 0 0 0 0 0 -1.3002 8.2969 -2.2222 C 0 0 0 0 0 0 -0.1989 9.1746 -2.8384 C 0 0 0 0 0 0 0.4876 7.3222 -4.3240 C 0 0 0 0 0 0 -0.5964 6.4075 -3.7284 C 0 0 0 0 0 0 1.1076 9.6388 -4.9037 C 0 0 0 0 0 0 0.5258 11.0136 -5.1706 C 0 0 0 0 0 0 -0.3670 11.2054 -6.2480 C 0 0 0 0 0 0 -0.9228 12.4771 -6.4859 C 0 0 0 0 0 0 -0.5872 13.5607 -5.6526 C 0 0 0 0 0 0 0.3094 13.3757 -4.5834 C 0 0 0 0 0 0 0.8676 12.1057 -4.3427 C 0 0 0 0 0 0 -0.6613 4.5307 -1.3744 C 0 0 0 0 0 0 0.4084 3.9347 -0.6716 C 0 0 0 0 0 0 0.6567 2.5530 -0.7891 C 0 0 0 0 0 0 -0.1651 1.7536 -1.6065 C 0 0 0 0 0 0 -1.2421 2.3385 -2.3000 C 0 0 0 0 0 0 -1.4925 3.7174 -2.1764 C 0 0 0 0 0 0 -2.0503 1.5837 -3.0960 O 0 0 0 0 0 0 -6.1491 8.3730 2.9293 H 0 0 0 0 0 0 -5.2765 6.9632 3.5088 H 0 0 0 0 0 0 -5.9309 8.1243 4.6496 H 0 0 0 0 0 0 -4.3612 9.8825 3.8422 H 0 0 0 0 0 0 -3.7691 8.8634 2.5862 H 0 0 0 0 0 0 -4.4058 8.8295 6.1641 H 0 0 0 0 0 0 -2.9560 8.0108 6.6373 H 0 0 0 0 0 0 -2.8797 10.4099 7.3100 H 0 0 0 0 0 0 -1.6084 10.0944 6.1390 H 0 0 0 0 0 0 -3.0836 10.9239 5.6403 H 0 0 0 0 0 0 -3.4862 6.0483 2.6483 H 0 0 0 0 0 0 -3.0492 5.3261 0.3281 H 0 0 0 0 0 0 0.6125 7.6098 0.3132 H 0 0 0 0 0 0 0.1533 8.3545 2.6311 H 0 0 0 0 0 0 -2.2372 8.4433 -2.7619 H 0 0 0 0 0 0 -1.5048 8.6270 -1.2041 H 0 0 0 0 0 0 0.7022 9.1202 -2.2245 H 0 0 0 0 0 0 -0.5311 10.2134 -2.8144 H 0 0 0 0 0 0 1.4322 7.1563 -3.8016 H 0 0 0 0 0 0 0.6543 7.0437 -5.3662 H 0 0 0 0 0 0 -0.2425 5.3788 -3.7896 H 0 0 0 0 0 0 -1.5059 6.4495 -4.3298 H 0 0 0 0 0 0 2.0184 9.7165 -4.3066 H 0 0 0 0 0 0 1.4045 9.2129 -5.8641 H 0 0 0 0 0 0 -0.6299 10.3918 -6.9097 H 0 0 0 0 0 0 -1.6028 12.6293 -7.3133 H 0 0 0 0 0 0 -1.0104 14.5383 -5.8399 H 0 0 0 0 0 0 0.5721 14.2147 -3.9533 H 0 0 0 0 0 0 1.5604 11.9881 -3.5209 H 0 0 0 0 0 0 1.0389 4.5342 -0.0299 H 0 0 0 0 0 0 1.4754 2.1033 -0.2454 H 0 0 0 0 0 0 0.0369 0.6951 -1.6873 H 0 0 0 0 0 0 -2.3328 4.1484 -2.7008 H 0 0 0 0 0 0 -1.8791 0.6543 -3.0499 H 0 0 0 0 0 0 0.1165 8.7592 -4.2336 N 0 3 2 0 0 0 -0.7381 8.8731 -4.7612 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 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 19 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 50 1 0 0 0 17 51 1 0 0 0 17 68 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 18 68 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 20 68 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 25 61 1 0 0 0 26 62 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 63 1 0 0 0 29 30 1 0 0 0 29 64 1 0 0 0 30 31 2 0 0 0 30 65 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 66 1 0 0 0 33 67 1 0 0 0 68 69 1 0 0 0 M CHG 1 68 1 M END > ZINC03964711 > 70.0742 > 6.61858e-05 > 1 > 68_S_20_17_18_69 $$$$ ZINC03970455 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -7.3977 2.1948 1.9474 C 0 0 0 0 0 0 -6.0340 2.7607 2.3519 C 0 0 0 0 0 0 -5.3054 3.1004 1.1847 O 0 0 0 0 0 0 -4.0740 3.6121 1.3118 C 0 0 0 0 0 0 -3.4992 3.8331 2.3778 O 0 0 0 0 0 0 -3.4328 3.9215 -0.0404 C 0 0 0 0 0 0 -2.0192 4.2662 -0.0208 N 0 0 0 0 0 0 -1.4941 5.5565 0.0686 C 0 0 0 0 0 0 -0.1243 5.4686 0.0439 C 0 0 0 0 0 0 0.2350 4.0784 -0.0051 C 0 0 0 0 0 0 -0.9835 3.3400 -0.0620 C 0 0 0 0 0 0 -0.9906 1.9339 -0.1460 C 0 0 0 0 0 0 0.2263 1.2286 -0.1701 C 0 0 0 0 0 0 1.4422 1.9329 -0.1003 C 0 0 0 0 0 0 1.4443 3.3390 -0.0105 C 0 0 0 0 0 0 0.8007 6.6190 0.0935 C 0 0 0 0 0 0 1.7992 6.8124 -0.6985 N 0 0 0 0 0 0 2.0142 5.9298 -1.7052 N 0 0 0 0 0 0 3.0237 5.9734 -2.5823 C 0 0 0 0 0 0 3.8413 6.8903 -2.6545 O 0 0 0 0 0 0 3.0941 4.8088 -3.4835 C 0 0 0 0 0 0 3.9643 4.5601 -4.5185 C 0 0 0 0 0 0 3.5593 3.2847 -4.9906 C 0 0 0 0 0 0 3.9534 2.3219 -6.0355 C 0 0 0 0 0 0 5.0338 2.6083 -6.9101 C 0 0 0 0 0 0 5.4508 1.7245 -7.9234 C 0 0 0 0 0 0 4.7889 0.4999 -8.1002 C 0 0 0 0 0 0 3.7142 0.1719 -7.2588 C 0 0 0 0 0 0 3.3060 1.0662 -6.2471 C 0 0 0 0 0 0 2.2253 0.7082 -5.4180 C 0 0 0 0 0 0 1.8015 1.5831 -4.4047 C 0 0 0 0 0 0 2.4645 2.8091 -4.2323 C 0 0 0 0 0 0 2.1818 3.7819 -3.2944 O 0 0 0 0 0 0 -2.3772 6.7654 0.1548 C 0 0 0 0 0 0 -7.2849 1.3010 1.3334 H 0 0 0 0 0 0 -7.9810 1.9243 2.8276 H 0 0 0 0 0 0 -7.9720 2.9253 1.3773 H 0 0 0 0 0 0 -5.4785 2.0242 2.9347 H 0 0 0 0 0 0 -6.1637 3.6445 2.9786 H 0 0 0 0 0 0 -3.9876 4.7344 -0.5070 H 0 0 0 0 0 0 -3.5628 3.0546 -0.6878 H 0 0 0 0 0 0 -1.9249 1.3958 -0.1842 H 0 0 0 0 0 0 0.2291 0.1489 -0.2312 H 0 0 0 0 0 0 2.3792 1.3922 -0.1086 H 0 0 0 0 0 0 2.3880 3.8613 0.0574 H 0 0 0 0 0 0 0.6042 7.3763 0.8531 H 0 0 0 0 0 0 1.3888 5.1366 -1.7432 H 0 0 0 0 0 0 4.7776 5.1541 -4.9075 H 0 0 0 0 0 0 5.5611 3.5441 -6.7960 H 0 0 0 0 0 0 6.2797 1.9895 -8.5638 H 0 0 0 0 0 0 5.1034 -0.1835 -8.8757 H 0 0 0 0 0 0 3.2041 -0.7708 -7.3934 H 0 0 0 0 0 0 1.7181 -0.2357 -5.5537 H 0 0 0 0 0 0 0.9760 1.3205 -3.7596 H 0 0 0 0 0 0 -3.0839 6.6712 0.9799 H 0 0 0 0 0 0 -1.8052 7.6779 0.3206 H 0 0 0 0 0 0 -2.9452 6.8976 -0.7662 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 40 1 0 0 0 6 41 1 0 0 0 7 11 1 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 16 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 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 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 32 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 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M END > ZINC03970455 > 28.7646 > 7.80518e-05 > 1 $$$$ ZINC03975462 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 0.0097 -0.2401 1.1068 C 0 0 0 0 0 0 -0.4854 0.8338 2.0120 C 0 0 0 0 0 0 0.1083 1.6436 2.9379 C 0 0 0 0 0 0 -0.9236 2.4748 3.4554 C 0 0 0 0 0 0 -2.0753 2.1143 2.8125 C 0 0 0 0 0 0 -1.8148 1.1084 1.9344 O 0 0 0 0 0 0 -3.4163 2.6050 2.9088 C 0 0 0 0 0 0 -4.4542 2.6504 2.0448 C 0 0 0 0 0 0 -4.4486 2.2938 0.6273 C 0 0 0 0 0 0 -3.4583 1.9901 -0.0371 O 0 0 0 0 0 0 -5.6778 2.3694 0.0758 N 0 0 0 0 0 0 -6.7209 2.8465 0.8673 C 0 0 0 0 0 0 -7.9240 2.9806 0.4031 N 0 0 0 0 0 0 -8.8807 3.4840 1.2800 C 0 0 0 0 0 0 -9.6702 2.6058 2.0503 C 0 0 0 0 0 0 -10.6444 3.1120 2.9324 C 0 0 0 0 0 0 -10.8500 4.5092 3.0489 C 0 0 0 0 0 0 -10.0678 5.3781 2.2630 C 0 0 0 0 0 0 -9.0943 4.8741 1.3799 C 0 0 0 0 0 0 -11.7768 5.0906 3.8857 O 0 0 0 0 0 0 -12.5989 4.2385 4.6695 C 0 0 0 0 0 0 -6.0533 3.2123 2.5034 S 0 0 0 0 0 0 -5.9216 2.0217 -1.3375 C 0 0 0 0 0 0 -5.7713 3.2453 -2.2584 C 0 0 0 0 0 0 -6.1360 2.9204 -3.6720 C 0 0 0 0 0 0 -5.2691 2.6675 -4.7041 C 0 0 0 0 0 0 -6.0014 2.4081 -5.8518 N 0 0 0 0 0 0 -5.5828 2.1931 -6.7440 H 0 0 0 0 0 0 -7.3552 2.4814 -5.5955 C 0 0 0 0 0 0 -7.4643 2.8047 -4.2117 C 0 0 0 0 0 0 -8.7672 2.9362 -3.6771 C 0 0 0 0 0 0 -9.9089 2.7568 -4.4858 C 0 0 0 0 0 0 -9.7704 2.4404 -5.8514 C 0 0 0 0 0 0 -8.4863 2.3011 -6.4109 C 0 0 0 0 0 0 -0.3008 -1.2206 1.4670 H 0 0 0 0 0 0 1.0975 -0.2280 1.0435 H 0 0 0 0 0 0 -0.3896 -0.1076 0.1009 H 0 0 0 0 0 0 1.1551 1.6430 3.2044 H 0 0 0 0 0 0 -0.8326 3.2481 4.2037 H 0 0 0 0 0 0 -3.6495 2.9381 3.9088 H 0 0 0 0 0 0 -9.5319 1.5375 1.9668 H 0 0 0 0 0 0 -11.2235 2.4054 3.5060 H 0 0 0 0 0 0 -10.2221 6.4445 2.3366 H 0 0 0 0 0 0 -8.5138 5.5602 0.7802 H 0 0 0 0 0 0 -12.0058 3.6358 5.3586 H 0 0 0 0 0 0 -13.2805 4.8451 5.2656 H 0 0 0 0 0 0 -13.2044 3.5821 4.0429 H 0 0 0 0 0 0 -5.2325 1.2389 -1.6603 H 0 0 0 0 0 0 -6.9106 1.5771 -1.4612 H 0 0 0 0 0 0 -6.4052 4.0586 -1.9031 H 0 0 0 0 0 0 -4.7474 3.6188 -2.2092 H 0 0 0 0 0 0 -4.1873 2.6515 -4.7066 H 0 0 0 0 0 0 -8.8815 3.1757 -2.6298 H 0 0 0 0 0 0 -10.8946 2.8624 -4.0541 H 0 0 0 0 0 0 -10.6489 2.3041 -6.4666 H 0 0 0 0 0 0 -8.3744 2.0572 -7.4559 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 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 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03975462 > 8.04717 > 0.000102338 > 1 $$$$ ZINC03975465 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 0.1783 1.0715 0.3490 C 0 0 0 0 0 0 -0.4248 1.5342 1.6300 C 0 0 0 0 0 0 0.0777 1.8029 2.8713 C 0 0 0 0 0 0 -1.0286 2.2105 3.6672 C 0 0 0 0 0 0 -2.1302 2.1630 2.8590 C 0 0 0 0 0 0 -1.7677 1.7507 1.6117 O 0 0 0 0 0 0 -3.5082 2.4579 3.1011 C 0 0 0 0 0 0 -4.5777 2.4039 2.2794 C 0 0 0 0 0 0 -5.9216 2.7455 2.7170 C 0 0 0 0 0 0 -6.2107 3.1020 3.8610 O 0 0 0 0 0 0 -6.8344 2.6291 1.7317 N 0 0 0 0 0 0 -6.3934 2.1837 0.4855 C 0 0 0 0 0 0 -7.2131 2.0057 -0.5029 N 0 0 0 0 0 0 -6.6626 1.5458 -1.6960 C 0 0 0 0 0 0 -6.2587 2.4604 -2.6900 C 0 0 0 0 0 0 -5.7081 1.9989 -3.9012 C 0 0 0 0 0 0 -5.5627 0.6097 -4.1399 C 0 0 0 0 0 0 -5.9844 -0.2971 -3.1477 C 0 0 0 0 0 0 -6.5359 0.1622 -1.9368 C 0 0 0 0 0 0 -5.0337 0.0709 -5.2920 O 0 0 0 0 0 0 -4.6208 0.9604 -6.3188 C 0 0 0 0 0 0 -4.6076 1.9342 0.5839 S 0 0 0 0 0 0 -8.2610 2.9347 1.9487 C 0 0 0 0 0 0 -9.0497 1.6856 2.3790 C 0 0 0 0 0 0 -10.5157 1.9652 2.4764 C 0 0 0 0 0 0 -11.2330 2.1906 3.6234 C 0 0 0 0 0 0 -12.5593 2.4114 3.2871 N 0 0 0 0 0 0 -13.2827 2.6009 3.9640 H 0 0 0 0 0 0 -12.7362 2.3391 1.9206 C 0 0 0 0 0 0 -11.4465 2.0574 1.3836 C 0 0 0 0 0 0 -11.3416 1.9352 -0.0217 C 0 0 0 0 0 0 -12.4713 2.0841 -0.8531 C 0 0 0 0 0 0 -13.7343 2.3599 -0.2938 C 0 0 0 0 0 0 -13.8690 2.4889 1.1014 C 0 0 0 0 0 0 -0.2763 0.1350 0.0254 H 0 0 0 0 0 0 1.2503 0.9080 0.4577 H 0 0 0 0 0 0 0.0259 1.8106 -0.4375 H 0 0 0 0 0 0 1.1122 1.7170 3.1707 H 0 0 0 0 0 0 -1.0198 2.5032 4.7069 H 0 0 0 0 0 0 -3.6989 2.7732 4.1181 H 0 0 0 0 0 0 -6.3696 3.5227 -2.5267 H 0 0 0 0 0 0 -5.4078 2.7329 -4.6325 H 0 0 0 0 0 0 -5.8863 -1.3584 -3.3218 H 0 0 0 0 0 0 -6.8599 -0.5530 -1.1947 H 0 0 0 0 0 0 -4.2351 0.3844 -7.1599 H 0 0 0 0 0 0 -5.4547 1.5606 -6.6853 H 0 0 0 0 0 0 -3.8220 1.6200 -5.9773 H 0 0 0 0 0 0 -8.3733 3.7123 2.7066 H 0 0 0 0 0 0 -8.7038 3.3678 1.0501 H 0 0 0 0 0 0 -8.8864 0.8783 1.6638 H 0 0 0 0 0 0 -8.6702 1.3216 3.3348 H 0 0 0 0 0 0 -10.8992 2.2117 4.6523 H 0 0 0 0 0 0 -10.3756 1.7265 -0.4585 H 0 0 0 0 0 0 -12.3659 1.9862 -1.9247 H 0 0 0 0 0 0 -14.5968 2.4729 -0.9358 H 0 0 0 0 0 0 -14.8339 2.7016 1.5349 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 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 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03975465 > 1.94824 > 5.35512e-05 > 1 $$$$ ZINC03979729 3D Structure written by MMmdl. 69 72 0 0 1 0 999 V2000 0.8903 -0.6603 -10.9556 C 0 0 0 0 0 0 0.3510 -0.0573 -9.6334 C 0 0 0 0 0 0 -1.1881 -0.0111 -9.7747 C 0 0 0 0 0 0 0.6854 -0.9483 -8.4149 C 0 0 0 0 0 0 1.4926 -2.1085 -8.5185 C 0 0 0 0 0 0 1.7316 -2.9299 -7.3995 C 0 0 0 0 0 0 1.1836 -2.6100 -6.1413 C 0 0 0 0 0 0 0.3894 -1.4462 -6.0225 C 0 0 0 0 0 0 0.1500 -0.6291 -7.1442 C 0 0 0 0 0 0 1.4079 -3.5187 -5.0690 N 0 0 0 0 0 0 1.3395 -3.2724 -3.7459 C 0 0 0 0 0 0 1.2852 -2.1419 -3.2615 O 0 0 0 0 0 0 1.4906 -4.4602 -2.8229 C 0 0 0 0 0 0 0.9315 -5.7123 -3.1827 C 0 0 0 0 0 0 1.0601 -6.8206 -2.3215 C 0 0 0 0 0 0 1.7343 -6.6650 -1.0983 C 0 0 0 0 0 0 2.1266 -4.3496 -1.5491 C 0 0 0 0 0 0 2.6344 -3.1899 -1.0809 N 0 0 0 0 0 0 3.2686 -2.9131 0.1947 C 0 0 0 0 0 0 3.7036 -1.4666 0.2877 C 0 0 0 0 0 0 2.7551 -0.4601 0.5713 C 0 0 0 0 0 0 3.1537 0.8904 0.6240 C 0 0 0 0 0 0 4.4971 1.2400 0.3923 C 0 0 0 0 0 0 5.4455 0.2380 0.1143 C 0 0 0 0 0 0 5.0514 -1.1138 0.0604 C 0 0 0 0 0 0 4.8744 2.5380 0.4280 F 0 0 0 0 0 0 0.9177 1.3900 -9.4103 C 0 0 0 0 0 0 0.6253 2.3928 -10.5542 C 0 0 0 0 0 0 1.1421 3.8042 -10.2246 C 0 0 0 0 0 0 2.9200 2.8638 -8.8061 C 0 0 0 0 0 0 2.4336 1.4321 -9.0987 C 0 0 0 0 0 0 3.1508 5.1456 -9.7214 C 0 0 0 0 0 0 0.4984 -1.6660 -11.1164 H 0 0 0 0 0 0 0.5843 -0.0853 -11.8287 H 0 0 0 0 0 0 1.9774 -0.7272 -10.9773 H 0 0 0 0 0 0 -1.6713 0.5021 -8.9435 H 0 0 0 0 0 0 -1.5085 0.4880 -10.6889 H 0 0 0 0 0 0 -1.6046 -1.0190 -9.8141 H 0 0 0 0 0 0 1.9302 -2.4130 -9.4569 H 0 0 0 0 0 0 2.3366 -3.8159 -7.5300 H 0 0 0 0 0 0 -0.0726 -1.1711 -5.0854 H 0 0 0 0 0 0 -0.4791 0.2392 -7.0169 H 0 0 0 0 0 0 1.6743 -4.4470 -5.3564 H 0 0 0 0 0 0 0.3916 -5.8324 -4.1116 H 0 0 0 0 0 0 0.6375 -7.7825 -2.5902 H 0 0 0 0 0 0 1.8727 -7.4661 -0.3790 H 0 0 0 0 0 0 2.4226 -2.3622 -1.6376 H 0 0 0 0 0 0 4.1326 -3.5662 0.3264 H 0 0 0 0 0 0 2.5723 -3.1316 1.0060 H 0 0 0 0 0 0 1.7195 -0.7102 0.7550 H 0 0 0 0 0 0 2.4337 1.6657 0.8442 H 0 0 0 0 0 0 6.4763 0.5148 -0.0555 H 0 0 0 0 0 0 5.7938 -1.8696 -0.1545 H 0 0 0 0 0 0 0.4125 1.7848 -8.5270 H 0 0 0 0 0 0 1.0794 2.0585 -11.4873 H 0 0 0 0 0 0 -0.4464 2.4571 -10.7448 H 0 0 0 0 0 0 0.5936 4.2140 -9.3738 H 0 0 0 0 0 0 0.9456 4.4666 -11.0700 H 0 0 0 0 0 0 2.4642 3.2299 -7.8838 H 0 0 0 0 0 0 3.9984 2.8508 -8.6368 H 0 0 0 0 0 0 2.6643 0.8048 -8.2362 H 0 0 0 0 0 0 3.0040 1.0168 -9.9299 H 0 0 0 0 0 0 4.2317 5.1103 -9.5749 H 0 0 0 0 0 0 2.9605 5.7802 -10.5887 H 0 0 0 0 0 0 2.7077 5.6276 -8.8480 H 0 0 0 0 0 0 2.2303 -5.4527 -0.7653 N 0 3 0 0 0 0 2.6957 -5.3787 0.1426 H 0 0 0 0 0 0 2.5974 3.7853 -9.9268 N 0 3 0 0 0 0 3.0549 3.4145 -10.7493 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 27 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 17 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 46 1 0 0 0 16 66 2 0 0 0 17 18 1 0 0 0 17 66 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 27 31 1 0 0 0 27 28 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 57 1 0 0 0 29 58 1 0 0 0 29 68 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 30 68 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 32 63 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 32 68 1 0 0 0 66 67 1 0 0 0 68 69 1 0 0 0 M CHG 2 66 1 68 1 M END > ZINC03979729 > 105.653 > 7.9878e-05 > 1 $$$$ ZINC03980034 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.3345 14.0204 -2.4360 C 0 0 0 0 0 0 4.2041 13.2251 -1.4425 C 0 0 0 0 0 0 5.3905 14.1246 -1.0328 C 0 0 0 0 0 0 4.7818 11.9826 -2.1488 C 0 0 0 0 0 0 3.3430 12.7838 -0.2444 C 0 0 0 0 0 0 2.2238 11.9468 -0.4623 C 0 0 0 0 0 0 1.4127 11.5264 0.6087 C 0 0 0 0 0 0 1.7086 11.9291 1.9290 C 0 0 0 0 0 0 2.8099 12.7776 2.1543 C 0 0 0 0 0 0 3.6216 13.1962 1.0819 C 0 0 0 0 0 0 0.8783 11.5032 3.0707 C 0 0 0 0 0 0 0.5311 10.2895 3.3392 N 0 0 0 0 0 0 1.0353 9.2681 2.6018 N 0 0 0 0 0 0 0.7148 7.9824 2.7938 C 0 0 0 0 0 0 -0.0928 7.5976 3.6443 O 0 0 0 0 0 0 1.3469 6.9517 1.8614 C 0 0 0 0 0 0 0.2046 6.3692 0.5687 S 0 0 0 0 0 0 -1.1138 5.4873 1.3503 C 0 0 0 0 0 0 -2.6343 4.7972 2.8650 C 0 0 0 0 0 0 -3.4224 4.6140 3.9988 C 0 0 0 0 0 0 -4.4248 3.6214 3.9219 C 0 0 0 0 0 0 -4.6125 2.8575 2.7492 C 0 0 0 0 0 0 -3.8095 3.0590 1.6046 C 0 0 0 0 0 0 -2.8225 4.0400 1.6882 C 0 0 0 0 0 0 -1.8624 4.5032 0.7802 N 0 0 0 0 0 0 -1.8016 3.9256 -0.5737 C 0 0 0 0 0 0 -1.4591 2.4452 -0.5572 C 0 0 0 0 0 0 -0.3757 1.9691 0.2128 C 0 0 0 0 0 0 -0.0718 0.5942 0.2337 C 0 0 0 0 0 0 -0.8449 -0.3097 -0.5196 C 0 0 0 0 0 0 -1.9184 0.1621 -1.2988 C 0 0 0 0 0 0 -2.2237 1.5368 -1.3200 C 0 0 0 0 0 0 2.8972 14.8988 -1.9596 H 0 0 0 0 0 0 3.9200 14.3692 -3.2875 H 0 0 0 0 0 0 2.5144 13.4250 -2.8366 H 0 0 0 0 0 0 6.0666 13.6147 -0.3454 H 0 0 0 0 0 0 5.9835 14.4170 -1.9003 H 0 0 0 0 0 0 5.0537 15.0466 -0.5572 H 0 0 0 0 0 0 4.0023 11.3317 -2.5441 H 0 0 0 0 0 0 5.4172 12.2631 -2.9897 H 0 0 0 0 0 0 5.3894 11.3886 -1.4651 H 0 0 0 0 0 0 1.9720 11.6283 -1.4633 H 0 0 0 0 0 0 0.5502 10.9072 0.4069 H 0 0 0 0 0 0 3.0466 13.1092 3.1557 H 0 0 0 0 0 0 4.4560 13.8420 1.3086 H 0 0 0 0 0 0 0.5414 12.2875 3.7500 H 0 0 0 0 0 0 1.6958 9.5389 1.8847 H 0 0 0 0 0 0 1.6846 6.0983 2.4502 H 0 0 0 0 0 0 2.2330 7.3720 1.3844 H 0 0 0 0 0 0 -3.2807 5.1957 4.9007 H 0 0 0 0 0 0 -5.0610 3.4387 4.7813 H 0 0 0 0 0 0 -5.3855 2.0974 2.7277 H 0 0 0 0 0 0 -3.9441 2.4608 0.7136 H 0 0 0 0 0 0 -2.7606 4.1036 -1.0631 H 0 0 0 0 0 0 -1.0462 4.4571 -1.1542 H 0 0 0 0 0 0 0.2307 2.6548 0.7861 H 0 0 0 0 0 0 0.7604 0.2310 0.8202 H 0 0 0 0 0 0 -0.6061 -1.3640 -0.5101 H 0 0 0 0 0 0 -2.5002 -0.5323 -1.8888 H 0 0 0 0 0 0 -3.0416 1.8863 -1.9341 H 0 0 0 0 0 0 -1.5793 5.6683 2.6107 N 0 3 0 0 0 0 -1.1772 6.3812 3.2309 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 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 61 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 19 61 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 61 62 1 0 0 0 M CHG 1 61 1 M END > ZINC03980034 > 8.36142 > 7.46695e-05 > 1 $$$$ ZINC03985801 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 -4.2799 2.7154 6.0490 C 0 0 0 0 0 0 -3.5901 2.1582 4.9553 C 0 0 0 0 0 0 -2.1897 2.2783 4.8467 C 0 0 0 0 0 0 -1.4831 2.9724 5.8610 C 0 0 0 0 0 0 -2.1737 3.5307 6.9530 C 0 0 0 0 0 0 -3.5747 3.4031 7.0571 C 0 0 0 0 0 0 -4.3228 4.0022 8.2448 C 0 0 2 0 0 0 -5.3613 3.6693 8.2644 H 0 0 0 0 0 0 -4.2795 5.5226 8.2406 C 0 0 0 0 0 0 -4.7448 6.3829 7.2297 C 0 0 0 0 0 0 -4.6016 7.7748 7.4178 C 0 0 0 0 0 0 -4.0076 8.2858 8.5951 C 0 0 0 0 0 0 -3.5465 7.4102 9.6044 C 0 0 0 0 0 0 -3.6918 6.0251 9.4054 C 0 0 0 0 0 0 -3.3168 4.8994 10.2497 C 0 0 0 0 0 0 -3.6779 3.7116 9.5992 C 0 0 0 0 0 0 -3.4439 2.4546 10.2003 C 0 0 0 0 0 0 -3.8112 1.2425 9.5759 C 0 0 0 0 0 0 -3.5506 0.0133 10.2100 C 0 0 0 0 0 0 -2.9277 -0.0147 11.4708 C 0 0 0 0 0 0 -2.5636 1.1897 12.1053 C 0 0 0 0 0 0 -2.8183 2.4268 11.4767 C 0 0 0 0 0 0 -2.4510 3.6327 12.1220 C 0 0 0 0 0 0 -2.7006 4.8803 11.5125 C 0 0 0 0 0 0 -2.6832 -1.2161 12.0668 O 0 0 0 0 0 0 -3.8846 9.6353 8.7433 O 0 0 0 0 0 0 -1.5992 1.7050 3.7416 O 0 0 0 0 0 0 -0.1883 1.8017 3.6096 C 0 0 0 0 0 0 0.1637 1.1046 2.2869 C 0 0 0 0 0 0 -0.8096 0.5802 0.0707 C 0 0 0 0 0 0 -1.8362 1.0263 -0.9852 C 0 0 0 0 0 0 -1.5001 2.4205 -1.5315 C 0 0 0 0 0 0 -1.3608 3.4215 -0.3766 C 0 0 0 0 0 0 -0.3418 2.9293 0.6658 C 0 0 0 0 0 0 -5.3538 2.6099 6.1134 H 0 0 0 0 0 0 -4.1488 1.6298 4.1967 H 0 0 0 0 0 0 -0.4114 3.0964 5.8415 H 0 0 0 0 0 0 -1.6258 4.0583 7.7220 H 0 0 0 0 0 0 -5.1977 5.9906 6.3314 H 0 0 0 0 0 0 -4.9509 8.4587 6.6575 H 0 0 0 0 0 0 -3.0915 7.7833 10.5095 H 0 0 0 0 0 0 -4.2933 1.2373 8.6110 H 0 0 0 0 0 0 -3.8322 -0.9128 9.7303 H 0 0 0 0 0 0 -2.0880 1.1709 13.0746 H 0 0 0 0 0 0 -1.9791 3.6066 13.0936 H 0 0 0 0 0 0 -2.4262 5.7996 12.0086 H 0 0 0 0 0 0 -2.3229 -1.1495 12.9380 H 0 0 0 0 0 0 -3.5411 9.9038 9.5817 H 0 0 0 0 0 0 0.3163 1.3076 4.4421 H 0 0 0 0 0 0 0.1296 2.8452 3.5946 H 0 0 0 0 0 0 0.0116 0.0338 2.4343 H 0 0 0 0 0 0 1.2198 1.2345 2.0446 H 0 0 0 0 0 0 -1.1115 -0.3903 0.4692 H 0 0 0 0 0 0 0.1681 0.4377 -0.3942 H 0 0 0 0 0 0 -1.8640 0.3058 -1.8048 H 0 0 0 0 0 0 -2.8390 1.0306 -0.5543 H 0 0 0 0 0 0 -0.5721 2.3819 -2.1051 H 0 0 0 0 0 0 -2.2746 2.7506 -2.2263 H 0 0 0 0 0 0 -1.0542 4.3938 -0.7668 H 0 0 0 0 0 0 -2.3326 3.5793 0.0948 H 0 0 0 0 0 0 0.6572 2.9044 0.2257 H 0 0 0 0 0 0 -0.3051 3.6491 1.4841 H 0 0 0 0 0 0 -0.7023 1.5754 1.1722 N 0 3 0 0 0 0 -1.6284 1.6517 1.5785 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 27 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 1 0 0 0 7 8 1 0 0 0 7 16 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 2 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 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 29 63 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 63 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03985801 > 7_R_16_9_6_8 > 72.7305 > 7.86489e-05 > 1 > 7_R_16_9_6_8 $$$$ ZINC03992380 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 3.1365 7.9138 1.4278 C 0 0 0 0 0 0 3.0371 6.5288 1.1959 C 0 0 0 0 0 0 2.6699 6.0404 -0.0746 C 0 0 0 0 0 0 2.4068 6.9619 -1.1088 C 0 0 0 0 0 0 2.4657 8.3499 -0.8806 C 0 0 0 0 0 0 2.8507 8.8258 0.3942 C 0 0 0 0 0 0 2.1435 9.1802 -1.9263 O 0 0 0 0 0 0 1.4144 10.3574 -1.6031 C 0 0 0 0 0 0 0.4353 10.5691 -2.7682 C 0 0 0 0 0 0 -0.8026 9.3173 -4.5129 C 0 0 0 0 0 0 -1.3687 7.9404 -4.9015 C 0 0 0 0 0 0 -2.4435 7.4828 -3.9067 C 0 0 0 0 0 0 -1.8879 7.5169 -2.4772 C 0 0 0 0 0 0 -1.3110 8.8999 -2.1333 C 0 0 0 0 0 0 2.5483 4.5941 -0.3249 C 0 0 0 0 0 0 1.2905 3.9517 -0.5134 C 0 0 0 0 0 0 0.0804 4.6822 -0.4356 C 0 0 0 0 0 0 -1.1604 4.0491 -0.6306 C 0 0 0 0 0 0 -1.2135 2.6686 -0.8972 C 0 0 0 0 0 0 -0.0224 1.9235 -0.9695 C 0 0 0 0 0 0 1.2260 2.5519 -0.7799 C 0 0 0 0 0 0 2.4048 1.7790 -0.8561 C 0 0 0 0 0 0 3.6380 2.4190 -0.6638 C 0 0 0 0 0 0 3.7055 3.7917 -0.4037 C 0 0 0 0 0 0 5.1497 4.2481 -0.2465 C 0 0 0 0 0 0 5.8821 2.9371 -0.4565 C 0 0 0 0 0 0 4.9930 1.8853 -0.6943 C 0 0 0 0 0 0 5.4639 0.5784 -0.9126 C 0 0 0 0 0 0 6.8583 0.3520 -0.8865 C 0 0 0 0 0 0 7.7559 1.4206 -0.6461 C 0 0 0 0 0 0 7.2716 2.7280 -0.4281 C 0 0 0 0 0 0 9.1001 1.1993 -0.6223 O 0 0 0 0 0 0 -2.3072 4.7839 -0.5594 O 0 0 0 0 0 0 3.4316 8.2739 2.4036 H 0 0 0 0 0 0 3.2454 5.8337 1.9981 H 0 0 0 0 0 0 2.1367 6.5839 -2.0841 H 0 0 0 0 0 0 2.9439 9.8829 0.5971 H 0 0 0 0 0 0 0.8629 10.2639 -0.6658 H 0 0 0 0 0 0 2.0924 11.2058 -1.5000 H 0 0 0 0 0 0 -0.2734 11.3684 -2.5445 H 0 0 0 0 0 0 1.0186 10.9046 -3.6276 H 0 0 0 0 0 0 -1.5765 10.0816 -4.6083 H 0 0 0 0 0 0 -0.0100 9.5842 -5.2143 H 0 0 0 0 0 0 -0.5653 7.2024 -4.9409 H 0 0 0 0 0 0 -1.7902 7.9811 -5.9076 H 0 0 0 0 0 0 -2.7830 6.4751 -4.1535 H 0 0 0 0 0 0 -3.3206 8.1283 -3.9811 H 0 0 0 0 0 0 -1.1191 6.7507 -2.3622 H 0 0 0 0 0 0 -2.6763 7.2568 -1.7685 H 0 0 0 0 0 0 -0.8913 8.8573 -1.1277 H 0 0 0 0 0 0 -2.1115 9.6420 -2.1089 H 0 0 0 0 0 0 0.0864 5.7369 -0.2108 H 0 0 0 0 0 0 -2.1585 2.1669 -1.0472 H 0 0 0 0 0 0 -0.0720 0.8628 -1.1705 H 0 0 0 0 0 0 2.3680 0.7183 -1.0569 H 0 0 0 0 0 0 5.4230 4.9826 -1.0043 H 0 0 0 0 0 0 5.3388 4.6489 0.7494 H 0 0 0 0 0 0 4.7770 -0.2343 -1.0953 H 0 0 0 0 0 0 7.2298 -0.6484 -1.0526 H 0 0 0 0 0 0 7.9549 3.5439 -0.2430 H 0 0 0 0 0 0 9.3442 0.2966 -0.7575 H 0 0 0 0 0 0 -3.0839 4.2439 -0.5157 H 0 0 0 0 0 0 -0.2739 9.3083 -3.1218 N 0 3 0 0 0 0 0.4437 8.5925 -3.0950 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 15 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 6 37 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 40 1 0 0 0 9 41 1 0 0 0 9 63 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 63 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 48 1 0 0 0 13 49 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 14 63 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 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 32 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC03992380 > 64.6621 > 4.53657e-05 > 1 $$$$ ZINC04003903 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.6200 -4.0119 -0.7476 C 0 0 0 0 0 0 4.5871 -2.9126 -0.4949 C 0 0 0 0 0 0 3.8865 -2.6705 -1.7064 O 0 0 0 0 0 0 2.9036 -1.7053 -1.7109 C 0 0 0 0 0 0 2.2302 -1.4810 -2.9266 C 0 0 0 0 0 0 1.2139 -0.5097 -3.0210 C 0 0 0 0 0 0 0.8406 0.2668 -1.9012 C 0 0 0 0 0 0 1.5211 0.0354 -0.6835 C 0 0 0 0 0 0 2.5370 -0.9343 -0.5822 C 0 0 0 0 0 0 -0.2257 1.2901 -1.9911 C 0 0 0 0 0 0 -1.0242 1.6244 -0.8882 C 0 0 0 0 0 0 -1.9798 2.6605 -0.9925 C 0 0 0 0 0 0 -2.1282 3.3103 -2.2494 C 0 0 0 0 0 0 -3.0515 4.3644 -2.4751 C 0 0 0 0 0 0 -3.1538 4.9740 -3.7389 C 0 0 0 0 0 0 -2.3328 4.5437 -4.7933 C 0 0 0 0 0 0 -1.4095 3.5067 -4.5729 C 0 0 0 0 0 0 -1.2911 2.8819 -3.3166 C 0 0 0 0 0 0 -0.3677 1.9112 -3.1745 N 0 0 0 0 0 0 -2.7588 3.0276 0.2421 C 0 0 0 0 0 0 -3.9604 3.2874 0.2313 O 0 0 0 0 0 0 -1.9851 3.0495 1.3341 N 0 0 0 0 0 0 -2.3861 3.2196 2.6189 N 0 0 0 0 0 0 -1.5682 2.8808 3.5595 C 0 0 0 0 0 0 -0.2006 2.3542 3.3447 C 0 0 0 0 0 0 0.7374 3.1054 2.6006 C 0 0 0 0 0 0 2.0142 2.5878 2.3189 C 0 0 0 0 0 0 2.3796 1.3060 2.7913 C 0 0 0 0 0 0 1.4575 0.5782 3.5686 C 0 0 0 0 0 0 0.1650 1.0861 3.8586 C 0 0 0 0 0 0 -0.7721 0.3933 4.6001 O 0 0 0 0 0 0 -0.4314 -0.8924 5.0992 C 0 0 0 0 0 0 3.5919 0.7037 2.5366 O 0 0 0 0 0 0 4.5094 1.3739 1.6832 C 0 0 0 0 0 0 5.1366 -4.9322 -1.0761 H 0 0 0 0 0 0 6.3275 -3.7113 -1.5206 H 0 0 0 0 0 0 6.1851 -4.2336 0.1576 H 0 0 0 0 0 0 5.0918 -2.0056 -0.1583 H 0 0 0 0 0 0 3.8963 -3.2311 0.2874 H 0 0 0 0 0 0 2.4981 -2.0603 -3.7981 H 0 0 0 0 0 0 0.7133 -0.3548 -3.9660 H 0 0 0 0 0 0 1.2758 0.6162 0.1916 H 0 0 0 0 0 0 3.0207 -1.0626 0.3742 H 0 0 0 0 0 0 -0.9155 1.0658 0.0303 H 0 0 0 0 0 0 -3.7040 4.7238 -1.6936 H 0 0 0 0 0 0 -3.8677 5.7713 -3.8979 H 0 0 0 0 0 0 -2.4085 5.0077 -5.7664 H 0 0 0 0 0 0 -0.7707 3.1746 -5.3762 H 0 0 0 0 0 0 -1.0186 2.7943 1.2068 H 0 0 0 0 0 0 -1.9150 2.9525 4.5911 H 0 0 0 0 0 0 0.4730 4.0869 2.2317 H 0 0 0 0 0 0 2.6923 3.1918 1.7347 H 0 0 0 0 0 0 1.7718 -0.3906 3.9246 H 0 0 0 0 0 0 0.4185 -0.8440 5.7813 H 0 0 0 0 0 0 -0.2085 -1.5889 4.2898 H 0 0 0 0 0 0 -1.2767 -1.2965 5.6562 H 0 0 0 0 0 0 4.8372 2.3202 2.1153 H 0 0 0 0 0 0 5.3932 0.7510 1.5455 H 0 0 0 0 0 0 4.0796 1.5558 0.6970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 20 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 2 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 33 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 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 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC04003903 > 2.00614 > 9.72692e-05 > 1 $$$$ ZINC04126107 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.4854 0.2016 3.8335 C 0 0 0 0 0 0 -1.5619 0.9642 4.6088 C 0 0 0 0 0 0 -2.3461 1.7225 3.7039 O 0 0 0 0 0 0 -3.4326 2.3831 4.1526 C 0 0 0 0 0 0 -3.7267 2.4160 5.3495 O 0 0 0 0 0 0 -4.2036 3.0602 3.0533 C 0 0 0 0 0 0 -5.4218 3.6330 3.2603 C 0 0 0 0 0 0 -6.0777 4.3391 2.2472 N 0 0 0 0 0 0 -5.5333 4.6631 1.1416 C 0 0 0 0 0 0 -4.1634 4.1897 0.7412 C 0 0 0 0 0 0 -3.4779 4.6722 -0.3313 C 0 0 0 0 0 0 -2.2411 4.2244 -0.6076 O 0 0 0 0 0 0 -4.0091 5.6276 -1.1683 O 0 0 0 0 0 0 -3.2209 6.0798 -2.2625 C 0 0 0 0 0 0 -4.0283 7.1308 -3.0252 C 0 0 0 0 0 0 -3.5207 3.1529 1.6797 C 0 0 2 0 0 0 -2.4937 3.4698 1.8511 H 0 0 0 0 0 0 -3.6238 1.7980 0.9905 C 0 0 0 0 0 0 -4.7673 1.0895 0.7407 C 0 0 0 0 0 0 -4.4243 -0.0846 0.1049 N 0 0 0 0 0 0 -3.0869 -0.1472 -0.0717 N 0 0 0 0 0 0 -2.5904 0.9635 0.4571 C 0 0 0 0 0 0 -1.1397 1.1474 0.4109 C 0 0 0 0 0 0 -0.1388 0.3821 -0.1239 C 0 0 0 0 0 0 1.0830 1.0662 0.1294 C 0 0 0 0 0 0 0.7397 2.2030 0.8034 C 0 0 0 0 0 0 -0.6070 2.2626 0.9875 O 0 0 0 0 0 0 -5.2728 -1.1307 -0.3467 C 0 0 0 0 0 0 -6.6039 -1.2289 0.1215 C 0 0 0 0 0 0 -7.4455 -2.2650 -0.3299 C 0 0 0 0 0 0 -6.9655 -3.2134 -1.2527 C 0 0 0 0 0 0 -5.6416 -3.1267 -1.7225 C 0 0 0 0 0 0 -4.7996 -2.0914 -1.2711 C 0 0 0 0 0 0 -6.3501 5.5470 0.2158 C 0 0 0 0 0 0 -6.2055 3.5983 4.5647 C 0 0 0 0 0 0 -0.9322 -0.4518 3.0835 H 0 0 0 0 0 0 0.1873 0.8888 3.3217 H 0 0 0 0 0 0 0.1130 -0.4152 4.5034 H 0 0 0 0 0 0 -1.1037 1.6259 5.3450 H 0 0 0 0 0 0 -2.1973 0.2608 5.1493 H 0 0 0 0 0 0 -1.9652 4.6037 -1.4247 H 0 0 0 0 0 0 -2.2879 6.5204 -1.9067 H 0 0 0 0 0 0 -2.9774 5.2500 -2.9282 H 0 0 0 0 0 0 -4.2760 7.9749 -2.3813 H 0 0 0 0 0 0 -3.4678 7.5126 -3.8786 H 0 0 0 0 0 0 -4.9622 6.7096 -3.3982 H 0 0 0 0 0 0 -5.7924 1.3411 0.9671 H 0 0 0 0 0 0 -0.2872 -0.5573 -0.6358 H 0 0 0 0 0 0 2.0829 0.7647 -0.1465 H 0 0 0 0 0 0 1.2966 3.0341 1.2114 H 0 0 0 0 0 0 -6.9926 -0.5215 0.8375 H 0 0 0 0 0 0 -8.4599 -2.3337 0.0354 H 0 0 0 0 0 0 -7.6109 -4.0086 -1.5977 H 0 0 0 0 0 0 -5.2685 -3.8539 -2.4288 H 0 0 0 0 0 0 -3.7856 -2.0354 -1.6400 H 0 0 0 0 0 0 -5.9076 6.5406 0.1495 H 0 0 0 0 0 0 -7.3692 5.6615 0.5870 H 0 0 0 0 0 0 -6.4096 5.1080 -0.7798 H 0 0 0 0 0 0 -5.6901 4.1699 5.3371 H 0 0 0 0 0 0 -7.2003 4.0289 4.4448 H 0 0 0 0 0 0 -6.3327 2.5734 4.9143 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 16 1 0 0 0 6 7 2 0 0 0 7 35 1 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 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 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 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 47 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 56 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC04126107 > 16_S_6_10_18_17 > 50.6344 > 7.34573e-05 > 1 > 16_S_6_10_18_17 $$$$ ZINC04126107 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.1007 0.0021 3.8551 C 0 0 0 0 0 0 -1.5251 1.1367 4.7955 C 0 0 0 0 0 0 -2.1330 2.1910 4.0629 O 0 0 0 0 0 0 -3.4637 2.1903 3.8509 C 0 0 0 0 0 0 -4.2454 1.3428 4.2886 O 0 0 0 0 0 0 -3.9065 3.3609 2.9464 C 0 0 2 0 0 0 -5.4018 3.7541 3.0382 C 0 0 0 0 0 0 -6.0957 4.1496 2.0411 N 0 0 0 0 0 0 -5.5527 4.2857 0.7603 C 0 0 0 0 0 0 -4.1028 4.1876 0.5597 C 0 0 0 0 0 0 -3.4280 4.9419 -0.3448 C 0 0 0 0 0 0 -2.0976 4.8269 -0.4995 O 0 0 0 0 0 0 -4.0947 5.8583 -1.1272 O 0 0 0 0 0 0 -3.3378 6.6262 -2.0535 C 0 0 0 0 0 0 -4.2976 7.5572 -2.7952 C 0 0 0 0 0 0 -3.3865 3.2090 1.4843 C 0 0 2 0 0 0 -2.3421 3.5004 1.5389 H 0 0 0 0 0 0 -3.5158 1.8086 0.8955 C 0 0 0 0 0 0 -4.6704 1.1005 0.7001 C 0 0 0 0 0 0 -4.3468 -0.1257 0.1608 N 0 0 0 0 0 0 -3.0111 -0.2234 -0.0112 N 0 0 0 0 0 0 -2.4976 0.9176 0.4278 C 0 0 0 0 0 0 -1.0436 1.0681 0.3753 C 0 0 0 0 0 0 -0.0580 0.2510 -0.1089 C 0 0 0 0 0 0 1.1786 0.9157 0.1225 C 0 0 0 0 0 0 0.8586 2.0941 0.7337 C 0 0 0 0 0 0 -0.4881 2.1992 0.8958 O 0 0 0 0 0 0 -5.2129 -1.1907 -0.2028 C 0 0 0 0 0 0 -6.5349 -1.2428 0.2968 C 0 0 0 0 0 0 -7.3948 -2.2981 -0.0670 C 0 0 0 0 0 0 -6.9419 -3.3117 -0.9325 C 0 0 0 0 0 0 -5.6267 -3.2709 -1.4325 C 0 0 0 0 0 0 -4.7664 -2.2164 -1.0686 C 0 0 0 0 0 0 -6.4313 4.4392 -0.2460 C 0 0 0 0 0 0 -6.0472 3.7369 4.4128 C 0 0 0 0 0 0 -1.9567 -0.4108 3.3196 H 0 0 0 0 0 0 -0.3817 0.3551 3.1163 H 0 0 0 0 0 0 -0.6340 -0.8099 4.4120 H 0 0 0 0 0 0 -0.6469 1.5363 5.3026 H 0 0 0 0 0 0 -2.1898 0.7626 5.5760 H 0 0 0 0 0 0 -1.8428 5.3748 -1.2224 H 0 0 0 0 0 0 -2.5816 7.2164 -1.5331 H 0 0 0 0 0 0 -2.8331 5.9745 -2.7687 H 0 0 0 0 0 0 -4.8087 8.2232 -2.0995 H 0 0 0 0 0 0 -3.7660 8.1725 -3.5210 H 0 0 0 0 0 0 -5.0576 6.9869 -3.3298 H 0 0 0 0 0 0 -5.6922 1.3828 0.9053 H 0 0 0 0 0 0 -0.2257 -0.7108 -0.5712 H 0 0 0 0 0 0 2.1729 0.5748 -0.1266 H 0 0 0 0 0 0 1.4333 2.9311 1.1030 H 0 0 0 0 0 0 -6.9010 -0.4838 0.9710 H 0 0 0 0 0 0 -8.4022 -2.3308 0.3219 H 0 0 0 0 0 0 -7.6015 -4.1213 -1.2105 H 0 0 0 0 0 0 -5.2746 -4.0478 -2.0952 H 0 0 0 0 0 0 -3.7595 -2.1949 -1.4596 H 0 0 0 0 0 0 -3.3871 4.2304 3.3489 H 0 0 0 0 0 0 -7.4934 4.4854 -0.0557 H 0 0 0 0 0 0 -6.1115 4.5140 -1.2744 H 0 0 0 0 0 0 -5.3190 3.9623 5.1915 H 0 0 0 0 0 0 -6.8413 4.4821 4.4701 H 0 0 0 0 0 0 -6.4858 2.7588 4.6112 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 16 1 0 0 0 6 7 1 0 0 0 6 56 1 0 0 0 7 35 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 2 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 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 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 47 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC04126107 > 16_S_10_18_6_17 > 45.342 > 5.43223e-05 > 1 > 6_S_4_7_16_56 > 16_S_10_18_6_17 $$$$ ZINC04126107 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.1148 -0.0835 3.7710 C 0 0 0 0 0 0 -1.5408 0.9874 4.7830 C 0 0 0 0 0 0 -2.1576 2.0825 4.1218 O 0 0 0 0 0 0 -3.4885 2.0850 3.9145 C 0 0 0 0 0 0 -4.2636 1.2044 4.2944 O 0 0 0 0 0 0 -3.9463 3.3129 3.0918 C 0 0 2 0 0 0 -5.4402 3.6565 3.1828 C 0 0 0 0 0 0 -6.1054 4.2432 2.1077 N 0 0 0 0 0 0 -5.5306 4.6034 1.0283 C 0 0 0 0 0 0 -4.1065 4.2596 0.6812 C 0 0 0 0 0 0 -3.4238 4.8007 -0.3655 C 0 0 0 0 0 0 -2.1494 4.4458 -0.6076 O 0 0 0 0 0 0 -3.9981 5.7206 -1.2138 O 0 0 0 0 0 0 -3.2122 6.2389 -2.2799 C 0 0 0 0 0 0 -4.0712 7.2340 -3.0610 C 0 0 0 0 0 0 -3.4256 3.2631 1.6286 C 0 0 2 0 0 0 -2.3849 3.5663 1.7082 H 0 0 0 0 0 0 -3.5319 1.8867 0.9804 C 0 0 0 0 0 0 -4.6747 1.1578 0.7946 C 0 0 0 0 0 0 -4.3399 -0.0299 0.1817 N 0 0 0 0 0 0 -3.0101 -0.0821 -0.0474 N 0 0 0 0 0 0 -2.5078 1.0433 0.4426 C 0 0 0 0 0 0 -1.0589 1.2271 0.3666 C 0 0 0 0 0 0 -0.0735 0.4830 -0.2239 C 0 0 0 0 0 0 1.1577 1.1446 0.0433 C 0 0 0 0 0 0 0.8348 2.2471 0.7813 C 0 0 0 0 0 0 -0.5085 2.3093 0.9871 O 0 0 0 0 0 0 -5.1920 -1.0985 -0.2007 C 0 0 0 0 0 0 -6.4723 -1.2372 0.3832 C 0 0 0 0 0 0 -7.3200 -2.2957 0.0008 C 0 0 0 0 0 0 -6.8959 -3.2255 -0.9675 C 0 0 0 0 0 0 -5.6212 -3.0982 -1.5514 C 0 0 0 0 0 0 -4.7729 -2.0405 -1.1687 C 0 0 0 0 0 0 -6.3830 5.3977 0.0541 C 0 0 0 0 0 0 -6.1631 3.5543 4.3133 C 0 0 0 0 0 0 -1.9718 -0.4665 3.2153 H 0 0 0 0 0 0 -0.4023 0.3197 3.0519 H 0 0 0 0 0 0 -0.6407 -0.9261 4.2734 H 0 0 0 0 0 0 -0.6624 1.3591 5.3106 H 0 0 0 0 0 0 -2.2000 0.5612 5.5411 H 0 0 0 0 0 0 -1.8832 4.8407 -1.4206 H 0 0 0 0 0 0 -2.3256 6.7438 -1.8925 H 0 0 0 0 0 0 -2.8880 5.4349 -2.9429 H 0 0 0 0 0 0 -4.4002 8.0522 -2.4199 H 0 0 0 0 0 0 -3.5146 7.6632 -3.8942 H 0 0 0 0 0 0 -4.9597 6.7484 -3.4654 H 0 0 0 0 0 0 -5.6938 1.3998 1.0575 H 0 0 0 0 0 0 -0.2376 -0.4303 -0.7767 H 0 0 0 0 0 0 2.1506 0.8496 -0.2633 H 0 0 0 0 0 0 1.4053 3.0517 1.2224 H 0 0 0 0 0 0 -6.8120 -0.5442 1.1380 H 0 0 0 0 0 0 -8.2950 -2.3961 0.4551 H 0 0 0 0 0 0 -7.5457 -4.0380 -1.2592 H 0 0 0 0 0 0 -5.2909 -3.8115 -2.2922 H 0 0 0 0 0 0 -3.7967 -1.9514 -1.6231 H 0 0 0 0 0 0 -3.4634 4.1699 3.5617 H 0 0 0 0 0 0 -7.4270 5.4091 0.3694 H 0 0 0 0 0 0 -6.3454 4.9520 -0.9397 H 0 0 0 0 0 0 -6.0407 6.4309 0.0032 H 0 0 0 0 0 0 -7.2004 3.8554 4.3414 H 0 0 0 0 0 0 -5.7416 3.1679 5.2295 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 16 1 0 0 0 6 7 1 0 0 0 6 56 1 0 0 0 7 8 1 0 0 0 7 35 2 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 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 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 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 47 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 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 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC04126107 > 16_S_10_18_6_17 > 48.3713 > 6.99828e-05 > 1 > 6_S_4_7_16_56 > 16_S_10_18_6_17 $$$$ ZINC04157569 3D Structure written by MMmdl. 68 71 0 0 1 0 999 V2000 8.2953 9.4998 1.6356 C 0 0 0 0 0 0 8.3246 8.0952 1.0661 C 0 0 0 0 0 0 9.0984 7.7795 -0.0928 C 0 0 0 0 0 0 9.1344 6.5035 -0.6186 C 0 0 0 0 0 0 8.4051 5.5271 0.0093 N 0 0 0 0 0 0 7.6771 5.8008 1.0724 C 0 0 0 0 0 0 7.6036 7.0607 1.6452 C 0 0 0 0 0 0 7.4432 3.6676 0.5288 C 0 0 0 0 0 0 8.3288 4.2091 -0.3837 C 0 0 0 0 0 0 9.0350 3.7185 -1.4866 N 0 0 0 0 0 0 10.3153 3.0275 -1.3041 C 0 0 0 0 0 0 11.0950 3.2670 -2.6108 C 0 0 0 0 0 0 11.1217 3.6426 -0.1398 C 0 0 0 0 0 0 9.9956 1.5072 -1.1110 C 0 0 0 0 0 0 11.0431 0.4511 -0.6264 C 0 0 0 0 0 0 11.3223 0.5549 0.8892 C 0 0 0 0 0 0 10.4142 -0.9390 -0.8635 C 0 0 0 0 0 0 12.3708 0.4916 -1.4049 C 0 0 0 0 0 0 6.8983 2.3218 0.6938 C 0 0 0 0 0 0 7.3999 1.5091 1.7334 C 0 0 0 0 0 0 6.9143 0.2002 1.9129 C 0 0 0 0 0 0 5.9126 -0.2994 1.0608 C 0 0 0 0 0 0 5.3996 0.5081 0.0284 C 0 0 0 0 0 0 5.8971 1.8133 -0.1733 C 0 0 0 0 0 0 5.3303 2.5936 -1.1521 O 0 0 0 0 0 0 5.8831 2.6354 -2.3884 C 0 0 0 0 0 0 6.9378 2.0670 -2.6813 O 0 0 0 0 0 0 5.1263 3.5030 -3.3341 C 0 0 0 0 0 0 5.6536 3.7384 -4.6250 C 0 0 0 0 0 0 4.9669 4.5584 -5.5415 C 0 0 0 0 0 0 3.7439 5.1512 -5.1772 C 0 0 0 0 0 0 3.2069 4.9226 -3.8967 C 0 0 0 0 0 0 3.8931 4.1033 -2.9785 C 0 0 0 0 0 0 8.4454 10.2430 0.8513 H 0 0 0 0 0 0 7.3385 9.7124 2.1139 H 0 0 0 0 0 0 9.0844 9.6259 2.3780 H 0 0 0 0 0 0 9.6782 8.5601 -0.5837 H 0 0 0 0 0 0 9.6931 6.1881 -1.4991 H 0 0 0 0 0 0 6.9878 7.2190 2.5253 H 0 0 0 0 0 0 8.4407 3.0890 -2.0315 H 0 0 0 0 0 0 11.1832 4.3314 -2.8308 H 0 0 0 0 0 0 12.1110 2.8808 -2.5753 H 0 0 0 0 0 0 10.6028 2.8024 -3.4664 H 0 0 0 0 0 0 10.6555 3.4597 0.8283 H 0 0 0 0 0 0 12.1310 3.2360 -0.0990 H 0 0 0 0 0 0 11.2457 4.7181 -0.2560 H 0 0 0 0 0 0 9.1573 1.4168 -0.4257 H 0 0 0 0 0 0 9.5908 1.1532 -2.0613 H 0 0 0 0 0 0 10.3985 0.5685 1.4677 H 0 0 0 0 0 0 11.9049 -0.2992 1.2379 H 0 0 0 0 0 0 11.8967 1.4374 1.1588 H 0 0 0 0 0 0 10.2163 -1.1161 -1.9218 H 0 0 0 0 0 0 11.0686 -1.7432 -0.5241 H 0 0 0 0 0 0 9.4669 -1.0481 -0.3333 H 0 0 0 0 0 0 12.9564 1.3799 -1.1747 H 0 0 0 0 0 0 13.0012 -0.3628 -1.1544 H 0 0 0 0 0 0 12.2042 0.4617 -2.4823 H 0 0 0 0 0 0 8.1779 1.8783 2.3864 H 0 0 0 0 0 0 7.3106 -0.4246 2.7020 H 0 0 0 0 0 0 5.5352 -1.3034 1.1993 H 0 0 0 0 0 0 4.6227 0.1191 -0.6150 H 0 0 0 0 0 0 6.5900 3.2868 -4.9236 H 0 0 0 0 0 0 5.3760 4.7281 -6.5276 H 0 0 0 0 0 0 3.2143 5.7752 -5.8835 H 0 0 0 0 0 0 2.2627 5.3719 -3.6229 H 0 0 0 0 0 0 3.4510 3.9386 -2.0066 H 0 0 0 0 0 0 7.0708 4.6682 1.4327 N 0 3 0 0 0 0 6.4338 4.5290 2.2042 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 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 67 2 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 8 67 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 14 1 0 0 0 12 41 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 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 18 57 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 59 1 0 0 0 22 23 2 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 62 1 0 0 0 30 31 1 0 0 0 30 63 1 0 0 0 31 32 2 0 0 0 31 64 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 66 1 0 0 0 67 68 1 0 0 0 M CHG 1 67 1 M END > ZINC04157569 > 67.5169 > 6.02755e-05 > 1 $$$$ ZINC04267997 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -1.5702 3.9102 -4.3846 C 0 0 0 0 0 0 -0.5607 5.6610 -2.9690 C 0 0 0 0 0 0 -2.6811 4.6021 -2.2802 C 0 0 0 0 0 0 -3.3422 3.2680 -1.9465 C 0 0 0 0 0 0 -4.6782 3.0631 -2.3570 C 0 0 0 0 0 0 -5.3376 1.8550 -2.0697 C 0 0 0 0 0 0 -4.6645 0.8411 -1.3680 C 0 0 0 0 0 0 -3.3340 1.0368 -0.9566 C 0 0 0 0 0 0 -2.6558 2.2435 -1.2342 C 0 0 0 0 0 0 -1.2499 2.3781 -0.8151 C 0 0 0 0 0 0 -0.2774 1.4848 -1.3109 C 0 0 0 0 0 0 1.0806 1.6581 -0.9882 C 0 0 0 0 0 0 1.5075 2.7036 -0.1496 C 0 0 0 0 0 0 0.5300 3.5910 0.3592 C 0 0 0 0 0 0 -0.8385 3.4119 0.0525 C 0 0 0 0 0 0 1.0141 4.6361 1.1721 C 0 0 0 0 0 0 2.3215 4.7821 1.4120 N 0 0 0 0 0 0 3.1485 3.8859 0.8902 C 0 0 0 0 0 0 2.8069 2.8691 0.1089 N 0 0 0 0 0 0 0.1798 5.5603 1.6892 N 0 0 0 0 0 0 0.5426 6.6737 2.5589 C 0 0 0 0 0 0 -0.3654 7.8930 2.3419 C 0 0 0 0 0 0 -0.2712 8.4579 0.9533 C 0 0 0 0 0 0 0.7685 9.2096 0.4677 C 0 0 0 0 0 0 0.4868 9.5862 -0.8348 N 0 0 0 0 0 0 1.0938 10.1872 -1.3754 H 0 0 0 0 0 0 -0.7365 9.0920 -1.2295 C 0 0 0 0 0 0 -1.2318 8.3565 -0.1136 C 0 0 0 0 0 0 -2.4873 7.7248 -0.2676 C 0 0 0 0 0 0 -3.2336 7.8311 -1.4593 C 0 0 0 0 0 0 -2.7166 8.5820 -2.5419 C 0 0 0 0 0 0 -1.4593 9.2028 -2.4292 C 0 0 0 0 0 0 -4.4302 7.1575 -1.5096 O 0 0 0 0 0 0 -5.4299 7.6732 -2.3801 C 0 0 0 0 0 0 -2.1314 4.6063 -5.0101 H 0 0 0 0 0 0 -0.6020 3.7360 -4.8564 H 0 0 0 0 0 0 -2.1030 2.9578 -4.3780 H 0 0 0 0 0 0 -0.3944 5.9898 -1.9412 H 0 0 0 0 0 0 0.4192 5.4755 -3.4111 H 0 0 0 0 0 0 -1.0284 6.4804 -3.5159 H 0 0 0 0 0 0 -3.3558 5.2269 -2.8672 H 0 0 0 0 0 0 -2.5202 5.1292 -1.3411 H 0 0 0 0 0 0 -5.2200 3.8347 -2.8865 H 0 0 0 0 0 0 -6.3631 1.7058 -2.3799 H 0 0 0 0 0 0 -5.1708 -0.0873 -1.1412 H 0 0 0 0 0 0 -2.8330 0.2457 -0.4150 H 0 0 0 0 0 0 -0.5697 0.6635 -1.9519 H 0 0 0 0 0 0 1.8257 0.9716 -1.3659 H 0 0 0 0 0 0 -1.5816 4.0712 0.4756 H 0 0 0 0 0 0 4.2011 4.0128 1.0972 H 0 0 0 0 0 0 -0.7959 5.3231 1.7056 H 0 0 0 0 0 0 0.4801 6.3397 3.5955 H 0 0 0 0 0 0 1.5803 6.9686 2.3939 H 0 0 0 0 0 0 -1.3979 7.6334 2.5774 H 0 0 0 0 0 0 -0.0925 8.6634 3.0648 H 0 0 0 0 0 0 1.6825 9.5189 0.9598 H 0 0 0 0 0 0 -2.8982 7.1788 0.5677 H 0 0 0 0 0 0 -3.2678 8.6953 -3.4645 H 0 0 0 0 0 0 -1.0667 9.7890 -3.2474 H 0 0 0 0 0 0 -6.3866 7.2049 -2.1479 H 0 0 0 0 0 0 -5.5533 8.7508 -2.2585 H 0 0 0 0 0 0 -5.2017 7.4541 -3.4235 H 0 0 0 0 0 0 -1.3998 4.4405 -3.0109 N 0 3 0 0 0 0 -0.8968 3.7368 -2.4831 H 0 0 0 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 63 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 2 63 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 63 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 63 64 1 0 0 0 M CHG 1 63 1 M END > ZINC04267997 > -87.9294 > 0.000158318 > 1 $$$$ ZINC04465170 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.1353 9.6781 2.3796 C 0 0 0 0 0 0 3.2405 9.4072 1.3111 O 0 0 0 0 0 0 2.1273 10.2053 1.1734 C 0 0 0 0 0 0 1.8099 11.2869 2.0262 C 0 0 0 0 0 0 0.6438 12.0442 1.8102 C 0 0 0 0 0 0 -0.2407 11.7328 0.7472 C 0 0 0 0 0 0 0.0673 10.6399 -0.1015 C 0 0 0 0 0 0 1.2575 9.9060 0.1100 C 0 0 0 0 0 0 -0.8457 10.2943 -1.2153 C 0 0 0 0 0 0 -1.2355 9.1115 -1.5550 N 0 0 0 0 0 0 -0.8976 8.0415 -0.7914 N 0 0 0 0 0 0 -1.1260 6.7601 -1.1116 C 0 0 0 0 0 0 -1.7391 6.4067 -2.1173 O 0 0 0 0 0 0 -0.5914 5.7127 -0.1389 C 0 0 0 0 0 0 0.9307 6.2167 0.7271 S 0 0 0 0 0 0 0.7988 5.0643 2.0410 C 0 0 0 0 0 0 0.9629 3.7587 1.8496 N 0 0 0 0 0 0 0.7652 3.2483 3.1152 C 0 0 0 0 0 0 0.8060 1.9162 3.5774 C 0 0 0 0 0 0 0.5597 1.6220 4.9354 C 0 0 0 0 0 0 0.2674 2.6572 5.8481 C 0 0 0 0 0 0 0.2212 3.9956 5.4088 C 0 0 0 0 0 0 0.4718 4.2813 4.0521 C 0 0 0 0 0 0 0.5004 5.4519 3.3028 N 0 0 0 0 0 0 0.2461 6.8031 3.7784 C 0 0 0 0 0 0 -1.0834 7.3381 3.2674 C 0 0 0 0 0 0 -1.1514 8.6302 2.7060 C 0 0 0 0 0 0 -2.3692 9.1186 2.1943 C 0 0 0 0 0 0 -3.5255 8.3179 2.2432 C 0 0 0 0 0 0 -3.4673 7.0335 2.8164 C 0 0 0 0 0 0 -2.2512 6.5463 3.3322 C 0 0 0 0 0 0 -1.4052 12.4352 0.5059 O 0 0 0 0 0 0 -1.7619 13.4906 1.3870 C 0 0 0 0 0 0 3.6427 9.5766 3.3475 H 0 0 0 0 0 0 4.9559 8.9612 2.3510 H 0 0 0 0 0 0 4.5669 10.6764 2.2950 H 0 0 0 0 0 0 2.4481 11.5611 2.8523 H 0 0 0 0 0 0 0.4496 12.8636 2.4845 H 0 0 0 0 0 0 1.5183 9.0940 -0.5544 H 0 0 0 0 0 0 -1.2356 11.1310 -1.7959 H 0 0 0 0 0 0 -0.3918 8.2393 0.0603 H 0 0 0 0 0 0 -0.4053 4.7787 -0.6699 H 0 0 0 0 0 0 -1.3741 5.5122 0.5930 H 0 0 0 0 0 0 1.0271 1.1263 2.8756 H 0 0 0 0 0 0 0.5933 0.5962 5.2776 H 0 0 0 0 0 0 0.0773 2.4200 6.8870 H 0 0 0 0 0 0 -0.0069 4.7876 6.1053 H 0 0 0 0 0 0 0.2433 6.8136 4.8681 H 0 0 0 0 0 0 1.0688 7.4442 3.4571 H 0 0 0 0 0 0 -0.2679 9.2495 2.6578 H 0 0 0 0 0 0 -2.4187 10.1044 1.7544 H 0 0 0 0 0 0 -4.4571 8.6896 1.8410 H 0 0 0 0 0 0 -4.3563 6.4204 2.8565 H 0 0 0 0 0 0 -2.2184 5.5567 3.7654 H 0 0 0 0 0 0 -2.7124 13.9182 1.0679 H 0 0 0 0 0 0 -1.8902 13.1313 2.4091 H 0 0 0 0 0 0 -1.0206 14.2906 1.3727 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 2 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 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 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 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 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 > ZINC04465170 > 5.36156 > 9.0456e-05 > 1 $$$$