ZINC00626133 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.6962 4.0301 -11.8532 C 0 0 0 0 0 0 2.6467 3.8246 -10.7558 C 0 0 0 0 0 0 3.2389 3.1768 -9.5194 C 0 0 0 0 0 0 3.7718 3.9739 -8.4872 C 0 0 0 0 0 0 4.3259 3.3693 -7.3427 C 0 0 0 0 0 0 4.3590 1.9672 -7.2098 C 0 0 0 0 0 0 3.8243 1.1700 -8.2528 C 0 0 0 0 0 0 3.2694 1.7732 -9.3985 C 0 0 0 0 0 0 4.9180 1.4662 -6.0548 O 0 0 0 0 0 0 4.9776 0.0573 -5.8891 C 0 0 0 0 0 0 5.6275 -0.2554 -4.5295 C 0 0 1 0 0 0 5.3221 0.4992 -3.8024 H 0 0 0 0 0 0 5.2102 -1.6451 -4.0065 C 0 0 0 0 0 0 5.8787 -2.0100 -2.7605 N 0 0 0 0 0 0 7.0828 -2.6910 -2.5936 C 0 0 0 0 0 0 8.0235 -3.1946 -3.5923 C 0 0 0 0 0 0 7.8516 -3.0602 -4.8045 O 0 0 0 0 0 0 9.0945 -3.8107 -3.0585 N 0 0 0 0 0 0 9.7748 -4.1777 -3.7015 H 0 0 0 0 0 0 9.3700 -3.9813 -1.7384 C 0 0 0 0 0 0 10.3970 -4.5706 -1.4070 O 0 0 0 0 0 0 8.4773 -3.4839 -0.8260 N 0 0 0 0 0 0 7.3017 -2.8158 -1.2626 C 0 0 0 0 0 0 6.2747 -2.2240 -0.5353 N 0 0 0 0 0 0 5.4771 -1.7542 -1.4937 C 0 0 0 0 0 0 4.3137 -1.0491 -1.2489 N 0 0 0 0 0 0 3.6886 -0.6285 -0.0148 C 0 0 0 0 0 0 2.4574 0.2108 -0.2795 C 0 0 0 0 0 0 1.1754 -0.2867 0.0322 C 0 0 0 0 0 0 0.0320 0.4915 -0.2359 C 0 0 0 0 0 0 0.1676 1.7668 -0.8183 C 0 0 0 0 0 0 1.4470 2.2649 -1.1326 C 0 0 0 0 0 0 2.5905 1.4877 -0.8642 C 0 0 0 0 0 0 8.7304 -3.6343 0.6075 C 0 0 0 0 0 0 7.0370 -0.2017 -4.6622 O 0 0 0 0 0 0 3.2544 4.4969 -12.7336 H 0 0 0 0 0 0 4.5064 4.6720 -11.5060 H 0 0 0 0 0 0 4.1329 3.0801 -12.1623 H 0 0 0 0 0 0 1.8310 3.2055 -11.1315 H 0 0 0 0 0 0 2.2014 4.7822 -10.4826 H 0 0 0 0 0 0 3.7615 5.0510 -8.5691 H 0 0 0 0 0 0 4.7344 3.9868 -6.5562 H 0 0 0 0 0 0 3.8284 0.0926 -8.2020 H 0 0 0 0 0 0 2.8694 1.1528 -10.1873 H 0 0 0 0 0 0 5.5248 -0.4226 -6.7026 H 0 0 0 0 0 0 3.9569 -0.3289 -5.8995 H 0 0 0 0 0 0 5.4066 -2.4143 -4.7528 H 0 0 0 0 0 0 4.1321 -1.6749 -3.8460 H 0 0 0 0 0 0 3.8034 -0.7336 -2.0572 H 0 0 0 0 0 0 4.4044 -0.0511 0.5723 H 0 0 0 0 0 0 3.4323 -1.5087 0.5765 H 0 0 0 0 0 0 1.0645 -1.2659 0.4757 H 0 0 0 0 0 0 -0.9497 0.1099 0.0055 H 0 0 0 0 0 0 -0.7096 2.3638 -1.0225 H 0 0 0 0 0 0 1.5515 3.2440 -1.5778 H 0 0 0 0 0 0 3.5714 1.8736 -1.1045 H 0 0 0 0 0 0 8.8207 -4.6889 0.8707 H 0 0 0 0 0 0 9.6601 -3.1351 0.8830 H 0 0 0 0 0 0 7.9334 -3.2088 1.2175 H 0 0 0 0 0 0 7.3258 -0.9269 -5.2027 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 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 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 13 1 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 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 35 60 1 0 0 0 M END > ZINC00626133 > 11_R_35_10_13_12 > -44.6623 > 0.000110329 > 1 > 11_R_35_10_13_12 > 11_R_35_10_13_12 > ZINC00626133-0 $$$$ ZINC00626136 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.8581 4.0651 1.2036 C 0 0 0 0 0 0 1.0578 3.5305 -0.2185 C 0 0 0 0 0 0 1.2132 2.0223 -0.2405 C 0 0 0 0 0 0 0.0813 1.1945 -0.3752 C 0 0 0 0 0 0 0.2283 -0.2057 -0.3908 C 0 0 0 0 0 0 1.5001 -0.8003 -0.2716 C 0 0 0 0 0 0 2.6351 0.0374 -0.1333 C 0 0 0 0 0 0 2.4895 1.4383 -0.1176 C 0 0 0 0 0 0 1.5481 -2.1768 -0.2979 O 0 0 0 0 0 0 2.8156 -2.8081 -0.1766 C 0 0 0 0 0 0 2.5772 -4.3221 -0.2383 C 0 0 2 0 0 0 1.7758 -4.5888 0.4534 H 0 0 0 0 0 0 3.8420 -5.1276 0.1048 C 0 0 0 0 0 0 3.5832 -6.5561 0.2730 N 0 0 0 0 0 0 3.3984 -7.2718 1.4547 C 0 0 0 0 0 0 3.3400 -6.8080 2.8398 C 0 0 0 0 0 0 3.4241 -5.6234 3.1570 O 0 0 0 0 0 0 3.1733 -7.8010 3.7329 N 0 0 0 0 0 0 3.1300 -7.5357 4.7018 H 0 0 0 0 0 0 3.0480 -9.1287 3.4716 C 0 0 0 0 0 0 2.9000 -9.9165 4.4039 O 0 0 0 0 0 0 3.0912 -9.5321 2.1636 N 0 0 0 0 0 0 3.2709 -8.5802 1.1239 C 0 0 0 0 0 0 3.3390 -8.7525 -0.2536 N 0 0 0 0 0 0 3.4955 -7.5029 -0.6903 C 0 0 0 0 0 0 3.5569 -7.1499 -2.0219 N 0 0 0 0 0 0 3.5237 -7.9385 -3.2337 C 0 0 0 0 0 0 3.5824 -7.0822 -4.4822 C 0 0 0 0 0 0 2.5743 -6.1270 -4.7306 C 0 0 0 0 0 0 2.6289 -5.3243 -5.8867 C 0 0 0 0 0 0 3.6919 -5.4744 -6.7984 C 0 0 0 0 0 0 4.7001 -6.4270 -6.5531 C 0 0 0 0 0 0 4.6458 -7.2296 -5.3965 C 0 0 0 0 0 0 2.9546 -10.9499 1.8271 C 0 0 0 0 0 0 2.1876 -4.6201 -1.5653 O 0 0 0 0 0 0 1.7083 3.8174 1.8396 H 0 0 0 0 0 0 0.7479 5.1496 1.2010 H 0 0 0 0 0 0 -0.0357 3.6399 1.6610 H 0 0 0 0 0 0 1.9385 3.9902 -0.6690 H 0 0 0 0 0 0 0.2116 3.8149 -0.8454 H 0 0 0 0 0 0 -0.9039 1.6288 -0.4644 H 0 0 0 0 0 0 -0.6456 -0.8320 -0.4935 H 0 0 0 0 0 0 3.6306 -0.3668 -0.0358 H 0 0 0 0 0 0 3.3635 2.0640 -0.0083 H 0 0 0 0 0 0 3.4993 -2.4908 -0.9664 H 0 0 0 0 0 0 3.2593 -2.5449 0.7853 H 0 0 0 0 0 0 4.5988 -4.9984 -0.6704 H 0 0 0 0 0 0 4.3007 -4.7423 1.0138 H 0 0 0 0 0 0 3.3696 -6.1607 -2.1742 H 0 0 0 0 0 0 4.3544 -8.6451 -3.2180 H 0 0 0 0 0 0 2.6074 -8.5302 -3.2467 H 0 0 0 0 0 0 1.7579 -6.0104 -4.0320 H 0 0 0 0 0 0 1.8550 -4.5941 -6.0738 H 0 0 0 0 0 0 3.7339 -4.8593 -7.6856 H 0 0 0 0 0 0 5.5160 -6.5420 -7.2518 H 0 0 0 0 0 0 5.4239 -7.9562 -5.2122 H 0 0 0 0 0 0 3.7503 -11.5306 2.2953 H 0 0 0 0 0 0 1.9986 -11.3355 2.1835 H 0 0 0 0 0 0 3.0029 -11.1293 0.7529 H 0 0 0 0 0 0 1.4816 -4.0211 -1.7785 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 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 9 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 13 1 0 0 0 11 35 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 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 35 60 1 0 0 0 M END > ZINC00626136 > 11_S_35_10_13_12 > -50.0494 > 8.28999e-05 > 1 > 11_S_35_10_13_12 > 11_S_35_10_13_12 > ZINC00626136-1 $$$$ ZINC00626142 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.4618 7.2458 -5.1736 C 0 0 0 0 0 0 4.3608 7.8178 -4.0944 C 0 0 0 0 0 0 5.3427 8.7714 -4.4356 C 0 0 0 0 0 0 6.1838 9.3077 -3.4440 C 0 0 0 0 0 0 6.0447 8.8907 -2.1082 C 0 0 0 0 0 0 5.0656 7.9394 -1.7632 C 0 0 0 0 0 0 4.2117 7.3928 -2.7546 C 0 0 0 0 0 0 3.2299 6.4601 -2.4946 O 0 0 0 0 0 0 3.0599 6.0106 -1.1575 C 0 0 0 0 0 0 1.9147 4.9903 -1.1686 C 0 0 1 0 0 0 2.0944 4.2597 -1.9599 H 0 0 0 0 0 0 1.7643 4.2633 0.1801 C 0 0 0 0 0 0 0.9044 3.0825 0.1086 N 0 0 0 0 0 0 1.2713 1.7369 0.0846 C 0 0 0 0 0 0 2.5955 1.1165 0.0489 C 0 0 0 0 0 0 3.6408 1.7611 -0.0009 O 0 0 0 0 0 0 2.5607 -0.2288 0.0626 N 0 0 0 0 0 0 3.4462 -0.7047 0.0432 H 0 0 0 0 0 0 1.4580 -1.0222 0.0913 C 0 0 0 0 0 0 1.5933 -2.2442 0.0992 O 0 0 0 0 0 0 0.2311 -0.4146 0.1076 N 0 0 0 0 0 0 0.1313 1.0029 0.1045 C 0 0 0 0 0 0 -0.9883 1.8256 0.1131 N 0 0 0 0 0 0 -0.4485 3.0431 0.0872 C 0 0 0 0 0 0 -1.1775 4.2121 0.0227 N 0 0 0 0 0 0 -2.6070 4.4527 -0.0125 C 0 0 0 0 0 0 -2.9287 5.9467 -0.1432 C 0 0 0 0 0 0 -4.4223 6.2042 -0.1871 C 0 0 0 0 0 0 -5.1042 6.2109 -1.4221 C 0 0 0 0 0 0 -6.4922 6.4468 -1.4624 C 0 0 0 0 0 0 -7.2033 6.6758 -0.2685 C 0 0 0 0 0 0 -6.5259 6.6678 0.9661 C 0 0 0 0 0 0 -5.1378 6.4320 1.0073 C 0 0 0 0 0 0 -0.9887 -1.2231 0.1319 C 0 0 0 0 0 0 0.7297 5.7167 -1.4406 O 0 0 0 0 0 0 2.4209 7.4942 -4.9664 H 0 0 0 0 0 0 3.7162 7.6372 -6.1587 H 0 0 0 0 0 0 3.5559 6.1600 -5.2052 H 0 0 0 0 0 0 5.4562 9.0960 -5.4598 H 0 0 0 0 0 0 6.9353 10.0377 -3.7086 H 0 0 0 0 0 0 6.6906 9.3012 -1.3458 H 0 0 0 0 0 0 4.9934 7.6470 -0.7273 H 0 0 0 0 0 0 2.8367 6.8377 -0.4808 H 0 0 0 0 0 0 3.9789 5.5291 -0.8183 H 0 0 0 0 0 0 1.3621 4.9399 0.9356 H 0 0 0 0 0 0 2.7408 3.9693 0.5592 H 0 0 0 0 0 0 -0.6040 4.9872 -0.3165 H 0 0 0 0 0 0 -3.0344 3.8983 -0.8492 H 0 0 0 0 0 0 -3.0541 4.0454 0.8952 H 0 0 0 0 0 0 -2.4979 6.4988 0.6932 H 0 0 0 0 0 0 -2.4729 6.3526 -1.0474 H 0 0 0 0 0 0 -4.5662 6.0322 -2.3421 H 0 0 0 0 0 0 -7.0119 6.4501 -2.4095 H 0 0 0 0 0 0 -8.2682 6.8554 -0.2996 H 0 0 0 0 0 0 -7.0712 6.8407 1.8825 H 0 0 0 0 0 0 -4.6259 6.4236 1.9588 H 0 0 0 0 0 0 -1.0332 -1.8722 -0.7434 H 0 0 0 0 0 0 -1.0105 -1.8524 1.0224 H 0 0 0 0 0 0 -1.8923 -0.6132 0.1365 H 0 0 0 0 0 0 0.9128 6.2437 -2.2105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 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 35 60 1 0 0 0 M END > ZINC00626142 > 10_R_35_9_12_11 > -43.2684 > 5.32078e-05 > 1 > 10_R_35_9_12_11 > 10_R_35_9_12_11 > ZINC00626142-2 $$$$ ZINC00626144 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.8251 1.5080 -0.4955 C 0 0 0 0 0 0 0.5668 0.0230 -0.3275 C 0 0 0 0 0 0 0.5851 -0.5480 0.9623 C 0 0 0 0 0 0 0.3450 -1.9235 1.1312 C 0 0 0 0 0 0 0.0857 -2.7313 0.0097 C 0 0 0 0 0 0 0.0669 -2.1655 -1.2796 C 0 0 0 0 0 0 0.3085 -0.7801 -1.4616 C 0 0 0 0 0 0 0.3086 -0.1546 -2.6905 O 0 0 0 0 0 0 0.0473 -0.9358 -3.8481 C 0 0 0 0 0 0 0.1093 0.0115 -5.0529 C 0 0 2 0 0 0 -0.5071 0.8895 -4.8495 H 0 0 0 0 0 0 -0.3655 -0.6621 -6.3532 C 0 0 0 0 0 0 -0.6143 0.2857 -7.4388 N 0 0 0 0 0 0 -1.8350 0.7569 -7.9222 C 0 0 0 0 0 0 -3.1984 0.5103 -7.4533 C 0 0 0 0 0 0 -3.4586 -0.1779 -6.4688 O 0 0 0 0 0 0 -4.1416 1.1198 -8.1949 N 0 0 0 0 0 0 -5.0975 0.9788 -7.9164 H 0 0 0 0 0 0 -3.9478 1.9157 -9.2789 C 0 0 0 0 0 0 -4.9203 2.4030 -9.8520 O 0 0 0 0 0 0 -2.6603 2.1427 -9.6858 N 0 0 0 0 0 0 -1.5721 1.5486 -8.9913 C 0 0 0 0 0 0 -0.2042 1.6399 -9.2165 N 0 0 0 0 0 0 0.2973 0.8863 -8.2392 C 0 0 0 0 0 0 1.6461 0.7159 -8.0073 N 0 0 0 0 0 0 2.8127 1.2335 -8.6957 C 0 0 0 0 0 0 4.1152 0.7985 -8.0124 C 0 0 0 0 0 0 5.3387 1.3421 -8.7241 C 0 0 0 0 0 0 5.9488 0.5968 -9.7550 C 0 0 0 0 0 0 7.0834 1.1038 -10.4180 C 0 0 0 0 0 0 7.6113 2.3576 -10.0535 C 0 0 0 0 0 0 7.0034 3.1049 -9.0263 C 0 0 0 0 0 0 5.8688 2.5986 -8.3627 C 0 0 0 0 0 0 -2.3957 2.9978 -10.8437 C 0 0 0 0 0 0 1.4654 0.3948 -5.1955 O 0 0 0 0 0 0 1.7174 1.6682 -1.1008 H 0 0 0 0 0 0 -0.0192 1.9824 -0.9964 H 0 0 0 0 0 0 0.9713 2.0024 0.4649 H 0 0 0 0 0 0 0.7827 0.0663 1.8288 H 0 0 0 0 0 0 0.3592 -2.3579 2.1206 H 0 0 0 0 0 0 -0.0998 -3.7878 0.1380 H 0 0 0 0 0 0 -0.1367 -2.8208 -2.1120 H 0 0 0 0 0 0 0.7682 -1.7485 -3.9555 H 0 0 0 0 0 0 -0.9508 -1.3711 -3.7728 H 0 0 0 0 0 0 0.3681 -1.3945 -6.6936 H 0 0 0 0 0 0 -1.2704 -1.2374 -6.1693 H 0 0 0 0 0 0 1.8194 0.3946 -7.0526 H 0 0 0 0 0 0 2.7921 0.8878 -9.7301 H 0 0 0 0 0 0 2.7460 2.3218 -8.7269 H 0 0 0 0 0 0 4.1286 1.1383 -6.9758 H 0 0 0 0 0 0 4.1778 -0.2901 -7.9804 H 0 0 0 0 0 0 5.5474 -0.3643 -10.0429 H 0 0 0 0 0 0 7.5476 0.5313 -11.2077 H 0 0 0 0 0 0 8.4807 2.7467 -10.5632 H 0 0 0 0 0 0 7.4062 4.0679 -8.7482 H 0 0 0 0 0 0 5.4057 3.1797 -7.5782 H 0 0 0 0 0 0 -2.8703 2.5878 -11.7360 H 0 0 0 0 0 0 -2.7946 3.9991 -10.6770 H 0 0 0 0 0 0 -1.3305 3.0977 -11.0528 H 0 0 0 0 0 0 1.7494 0.6883 -4.3368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 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 35 60 1 0 0 0 M END > ZINC00626144 > 10_S_35_9_12_11 > -43.2684 > 9.39387e-05 > 1 > 10_S_35_9_12_11 > 10_S_35_9_12_11 > ZINC00626144-3 $$$$ ZINC00746858 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.5175 4.5441 -11.0439 C 0 0 0 0 0 0 -0.7129 3.3690 -11.7953 C 0 0 0 0 0 0 -1.9387 2.6785 -11.7186 C 0 0 0 0 0 0 -2.9723 3.1570 -10.8859 C 0 0 0 0 0 0 -2.7753 4.3406 -10.1427 C 0 0 0 0 0 0 -1.5495 5.0305 -10.2184 C 0 0 0 0 0 0 -4.2963 2.4190 -10.8168 C 0 0 0 0 0 0 -4.9088 2.5542 -9.5445 O 0 0 0 0 0 0 -6.1563 1.8692 -9.4530 C 0 0 0 0 0 0 -6.7437 2.0677 -8.0537 C 0 0 0 0 0 0 -7.8211 1.5511 -7.7665 O 0 0 0 0 0 0 -5.9959 2.8174 -7.2283 N 0 0 0 0 0 0 -6.2098 3.2248 -5.8848 C 0 0 0 0 0 0 -7.3575 2.9015 -5.1302 C 0 0 0 0 0 0 -7.4821 3.3605 -3.8081 C 0 0 0 0 0 0 -6.4746 4.1445 -3.2041 C 0 0 0 0 0 0 -5.3010 4.4682 -3.9560 C 0 0 0 0 0 0 -5.2013 4.0048 -5.2881 C 0 0 0 0 0 0 -4.1414 5.2814 -3.4264 C 0 0 0 0 0 0 -3.4146 5.9110 -4.1941 O 0 0 0 0 0 0 -3.9251 5.2040 -2.1071 N 0 0 0 0 0 0 -2.8241 5.7193 -1.2919 C 0 0 0 0 0 0 -1.4269 5.7349 -1.9042 C 0 0 0 0 0 0 -0.9150 4.6264 -2.6069 C 0 0 0 0 0 0 0.3903 4.6929 -3.1224 C 0 0 0 0 0 0 1.1337 5.8667 -2.9162 C 0 0 0 0 0 0 0.6606 6.9284 -2.2369 N 0 0 0 0 0 0 -0.5945 6.8615 -1.7528 C 0 0 0 0 0 0 -6.6902 4.5693 -1.9355 N 0 0 0 0 0 0 -7.0814 5.9436 -1.6411 C 0 0 0 0 0 0 -7.4001 5.9795 -0.1488 C 0 0 0 0 0 0 -7.9129 4.5712 0.1232 C 0 0 0 0 0 0 -7.0885 3.7036 -0.8279 C 0 0 0 0 0 0 0.4226 5.0737 -11.1017 H 0 0 0 0 0 0 0.0779 2.9977 -12.4310 H 0 0 0 0 0 0 -2.0816 1.7790 -12.2994 H 0 0 0 0 0 0 -3.5646 4.7218 -9.5111 H 0 0 0 0 0 0 -1.4022 5.9334 -9.6430 H 0 0 0 0 0 0 -4.1317 1.3623 -11.0347 H 0 0 0 0 0 0 -4.9527 2.8156 -11.5930 H 0 0 0 0 0 0 -6.0237 0.8016 -9.6343 H 0 0 0 0 0 0 -6.8611 2.2530 -10.1921 H 0 0 0 0 0 0 -5.1427 3.1280 -7.6751 H 0 0 0 0 0 0 -8.1631 2.3130 -5.5407 H 0 0 0 0 0 0 -8.3831 3.1180 -3.2649 H 0 0 0 0 0 0 -4.3187 4.2549 -5.8607 H 0 0 0 0 0 0 -4.6905 4.7413 -1.6252 H 0 0 0 0 0 0 -2.7814 5.1340 -0.3732 H 0 0 0 0 0 0 -3.0912 6.7340 -0.9934 H 0 0 0 0 0 0 -1.5132 3.7384 -2.7491 H 0 0 0 0 0 0 0.8125 3.8654 -3.6723 H 0 0 0 0 0 0 2.1395 5.9522 -3.3002 H 0 0 0 0 0 0 -0.9388 7.7323 -1.2145 H 0 0 0 0 0 0 -6.3049 6.6631 -1.9042 H 0 0 0 0 0 0 -7.9695 6.1907 -2.2258 H 0 0 0 0 0 0 -8.1196 6.7563 0.1122 H 0 0 0 0 0 0 -6.4874 6.1589 0.4209 H 0 0 0 0 0 0 -8.9684 4.5075 -0.1453 H 0 0 0 0 0 0 -7.8133 4.2710 1.1668 H 0 0 0 0 0 0 -7.6503 2.8265 -1.1514 H 0 0 0 0 0 0 -6.1886 3.3438 -0.3272 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 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 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 60 1 0 0 0 33 61 1 0 0 0 M END > ZINC00746858 > -1.71378 > 0.00017014 > 1 > ZINC00746858-4 $$$$ ZINC02396055 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.2018 13.2913 7.2919 C 0 0 0 0 0 0 4.1984 13.0992 6.1393 C 0 0 0 0 0 0 5.6171 12.8548 6.6613 C 0 0 0 0 0 0 3.8470 11.9596 5.3674 O 0 0 0 0 0 0 2.8142 12.1805 4.4185 C 0 0 0 0 0 0 2.5794 10.8728 3.6548 C 0 0 0 0 0 0 1.4737 11.0006 2.5975 C 0 0 0 0 0 0 1.2760 9.7422 1.8913 N 0 0 0 0 0 0 0.3471 9.5430 0.9480 C 0 0 0 0 0 0 -0.4217 10.4397 0.6053 O 0 0 0 0 0 0 0.3362 8.1940 0.3306 C 0 0 0 0 0 0 0.0768 7.9104 -1.0438 C 0 0 0 0 0 0 0.1443 6.5168 -1.2979 C 0 0 0 0 0 0 -0.0595 5.9272 -2.5125 N 0 0 0 0 0 0 -0.3394 6.8061 -3.5054 C 0 0 0 0 0 0 -0.5750 6.3158 -4.8070 C 0 0 0 0 0 0 -0.8667 7.1854 -5.8737 C 0 0 0 0 0 0 -0.9262 8.5706 -5.6470 C 0 0 0 0 0 0 -0.6940 9.0765 -4.3552 C 0 0 0 0 0 0 -0.4009 8.2196 -3.2741 C 0 0 0 0 0 0 -0.1856 8.7601 -2.0478 N 0 0 0 0 0 0 0.4477 5.9261 -0.0668 N 0 0 0 0 0 0 0.5397 6.9498 0.8845 C 0 0 0 0 0 0 0.8222 6.6789 2.2278 N 0 0 0 0 0 0 0.6322 4.6046 0.3489 N 0 0 0 0 0 0 1.0474 3.7260 -0.4707 C 0 0 0 0 0 0 1.2368 2.2847 -0.1618 C 0 0 0 0 0 0 1.8241 1.4709 -1.1582 C 0 0 0 0 0 0 2.0424 0.0970 -0.9397 C 0 0 0 0 0 0 1.6726 -0.4854 0.2853 C 0 0 0 0 0 0 1.0834 0.3075 1.2862 C 0 0 0 0 0 0 0.8614 1.6820 1.0721 C 0 0 0 0 0 0 0.2741 2.3907 2.0821 O 0 0 0 0 0 0 2.1996 13.5162 6.9294 H 0 0 0 0 0 0 3.1392 12.3948 7.9093 H 0 0 0 0 0 0 3.5045 14.1177 7.9353 H 0 0 0 0 0 0 4.2159 13.9918 5.5112 H 0 0 0 0 0 0 6.3154 12.7173 5.8354 H 0 0 0 0 0 0 5.9702 13.6963 7.2575 H 0 0 0 0 0 0 5.6600 11.9602 7.2831 H 0 0 0 0 0 0 3.1037 12.9719 3.7252 H 0 0 0 0 0 0 1.8939 12.4927 4.9126 H 0 0 0 0 0 0 2.3211 10.0884 4.3673 H 0 0 0 0 0 0 3.5126 10.5675 3.1797 H 0 0 0 0 0 0 1.7283 11.7784 1.8751 H 0 0 0 0 0 0 0.5350 11.3004 3.0675 H 0 0 0 0 0 0 1.8751 8.9574 2.1042 H 0 0 0 0 0 0 -0.5318 5.2520 -4.9869 H 0 0 0 0 0 0 -1.0452 6.7886 -6.8627 H 0 0 0 0 0 0 -1.1507 9.2466 -6.4596 H 0 0 0 0 0 0 -0.7426 10.1419 -4.1832 H 0 0 0 0 0 0 0.9259 5.7150 2.5165 H 0 0 0 0 0 0 0.6532 7.3171 2.9927 H 0 0 0 0 0 0 1.3124 4.0115 -1.4919 H 0 0 0 0 0 0 2.1167 1.8990 -2.1065 H 0 0 0 0 0 0 2.4937 -0.5101 -1.7118 H 0 0 0 0 0 0 1.8374 -1.5390 0.4588 H 0 0 0 0 0 0 0.7955 -0.1412 2.2262 H 0 0 0 0 0 0 0.1244 3.2936 1.8251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 59 1 0 0 0 M END > ZINC02396055 > 63.4769 > 9.64318e-05 > 1 > ZINC02396055-5 $$$$ ZINC03356516 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.9570 1.1572 1.8329 C 0 0 0 0 0 0 2.7132 0.5717 0.4293 C 0 0 0 0 0 0 3.5682 -0.6886 0.2193 C 0 0 0 0 0 0 1.2198 0.2756 0.1558 C 0 0 0 0 0 0 0.3400 1.5295 0.0931 C 0 0 0 0 0 0 0.6339 2.4315 -0.6880 O 0 0 0 0 0 0 -0.7133 1.5534 0.9285 N 0 0 0 0 0 0 -1.7003 2.5609 1.1062 C 0 0 0 0 0 0 -1.9872 3.5594 0.1458 C 0 0 0 0 0 0 -2.9942 4.5147 0.3860 C 0 0 0 0 0 0 -3.7420 4.4885 1.5875 C 0 0 0 0 0 0 -3.4590 3.4817 2.5378 C 0 0 0 0 0 0 -2.4527 2.5265 2.2981 C 0 0 0 0 0 0 -4.8145 5.4861 1.8830 C 0 0 0 0 0 0 -5.4461 5.4861 2.9424 O 0 0 0 0 0 0 -5.0965 6.5562 0.8194 C 0 0 0 0 0 0 -6.2300 7.3345 1.1816 O 0 0 0 0 0 0 -6.6953 8.1107 0.1549 C 0 0 0 0 0 0 -6.1264 9.3870 -0.0360 C 0 0 0 0 0 0 -6.5981 10.2326 -1.0570 C 0 0 0 0 0 0 -7.6471 9.8068 -1.8919 C 0 0 0 0 0 0 -8.2245 8.5364 -1.7022 C 0 0 0 0 0 0 -7.7603 7.6786 -0.6776 C 0 0 0 0 0 0 -8.3810 6.3199 -0.5147 C 0 0 0 0 0 0 -7.6977 5.3023 -0.4105 O 0 0 0 0 0 0 -9.7168 6.3087 -0.4891 N 0 0 0 0 0 0 -10.5181 5.1094 -0.3158 C 0 0 0 0 0 0 -11.9806 5.3718 -0.6240 C 0 0 0 0 0 0 -12.9757 5.0427 0.3205 C 0 0 0 0 0 0 -14.3326 5.2914 0.0353 C 0 0 0 0 0 0 -14.7004 5.8681 -1.1957 C 0 0 0 0 0 0 -13.7110 6.1949 -2.1429 C 0 0 0 0 0 0 -12.3540 5.9472 -1.8581 C 0 0 0 0 0 0 4.0165 1.3594 1.9936 H 0 0 0 0 0 0 2.4292 2.1017 1.9717 H 0 0 0 0 0 0 2.6289 0.4725 2.6154 H 0 0 0 0 0 0 3.0489 1.3131 -0.2989 H 0 0 0 0 0 0 3.4524 -1.0800 -0.7920 H 0 0 0 0 0 0 4.6278 -0.4740 0.3634 H 0 0 0 0 0 0 3.2922 -1.4803 0.9165 H 0 0 0 0 0 0 0.8355 -0.4248 0.8980 H 0 0 0 0 0 0 1.1198 -0.2212 -0.8100 H 0 0 0 0 0 0 -0.7786 0.7686 1.5554 H 0 0 0 0 0 0 -1.4515 3.6089 -0.7905 H 0 0 0 0 0 0 -3.1737 5.2583 -0.3757 H 0 0 0 0 0 0 -4.0189 3.4383 3.4622 H 0 0 0 0 0 0 -2.2631 1.7712 3.0468 H 0 0 0 0 0 0 -4.2247 7.2027 0.7185 H 0 0 0 0 0 0 -5.2670 6.0702 -0.1415 H 0 0 0 0 0 0 -5.3293 9.7215 0.6120 H 0 0 0 0 0 0 -6.1564 11.2087 -1.1966 H 0 0 0 0 0 0 -8.0072 10.4539 -2.6792 H 0 0 0 0 0 0 -9.0201 8.2160 -2.3596 H 0 0 0 0 0 0 -10.2005 7.1910 -0.5358 H 0 0 0 0 0 0 -10.1581 4.3187 -0.9771 H 0 0 0 0 0 0 -10.3991 4.7454 0.7062 H 0 0 0 0 0 0 -12.7042 4.6005 1.2685 H 0 0 0 0 0 0 -15.0919 5.0391 0.7614 H 0 0 0 0 0 0 -15.7416 6.0572 -1.4141 H 0 0 0 0 0 0 -13.9939 6.6331 -3.0892 H 0 0 0 0 0 0 -11.6006 6.1934 -2.5927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 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 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 27 56 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 M END > ZINC03356516 > 35.1671 > 8.26856e-05 > 1 > ZINC03356516-6 $$$$ ZINC03824520 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 0.0947 -3.7408 -10.2085 C 0 0 0 0 0 0 -0.1876 -3.1191 -8.8362 C 0 0 0 0 0 0 0.0779 -4.1000 -7.6844 C 0 0 0 0 0 0 -0.2034 -3.4834 -6.3018 C 0 0 0 0 0 0 0.1211 -4.4467 -5.1597 C 0 0 0 0 0 0 -0.1478 -5.6406 -5.2589 O 0 0 0 0 0 0 0.7168 -3.9297 -4.0788 N 0 0 0 0 0 0 1.0819 -4.6378 -2.8963 C 0 0 0 0 0 0 1.8575 -5.8192 -2.8809 C 0 0 0 0 0 0 2.2603 -6.3771 -1.7323 N 0 0 0 0 0 0 1.8833 -5.7811 -0.6090 C 0 0 0 0 0 0 1.1540 -4.6774 -0.4977 N 0 0 0 0 0 0 0.7497 -4.1115 -1.6384 C 0 0 0 0 0 0 0.0064 -2.9947 -1.5504 N 0 0 0 0 0 0 -0.4298 -2.3402 -0.3328 C 0 0 0 0 0 0 -1.3010 -1.1409 -0.6355 C 0 0 0 0 0 0 -2.6329 -1.3276 -1.0542 C 0 0 0 0 0 0 -3.4408 -0.2144 -1.3581 C 0 0 0 0 0 0 -2.9282 1.0989 -1.2508 C 0 0 0 0 0 0 -1.5864 1.2762 -0.8334 C 0 0 0 0 0 0 -0.7782 0.1625 -0.5301 C 0 0 0 0 0 0 -3.8122 2.2553 -1.5792 C 0 0 0 0 0 0 -4.9783 2.1342 -1.9587 O 0 0 0 0 0 0 -3.2051 3.4456 -1.4210 O 0 0 0 0 0 0 -3.9284 4.6329 -1.6933 C 0 0 0 0 0 0 2.2740 -6.3955 -4.0172 N 0 0 0 0 0 0 2.9726 -7.6584 -4.1520 C 0 0 0 0 0 0 3.1743 -8.0456 -5.6038 C 0 0 0 0 0 0 2.0679 -8.1180 -6.4775 C 0 0 0 0 0 0 2.2545 -8.4663 -7.8293 C 0 0 0 0 0 0 3.5475 -8.7463 -8.3123 C 0 0 0 0 0 0 4.6535 -8.6775 -7.4427 C 0 0 0 0 0 0 4.4673 -8.3274 -6.0907 C 0 0 0 0 0 0 -0.1009 -3.0259 -11.0082 H 0 0 0 0 0 0 1.1351 -4.0565 -10.2931 H 0 0 0 0 0 0 -0.5348 -4.6139 -10.3835 H 0 0 0 0 0 0 -1.2249 -2.7831 -8.8012 H 0 0 0 0 0 0 0.4301 -2.2286 -8.7126 H 0 0 0 0 0 0 1.1138 -4.4415 -7.7271 H 0 0 0 0 0 0 -0.5393 -4.9903 -7.8188 H 0 0 0 0 0 0 -1.2552 -3.2062 -6.2247 H 0 0 0 0 0 0 0.3762 -2.5671 -6.1853 H 0 0 0 0 0 0 0.8481 -2.9306 -4.0510 H 0 0 0 0 0 0 2.2105 -6.2378 0.3130 H 0 0 0 0 0 0 -0.4689 -2.7048 -2.3878 H 0 0 0 0 0 0 0.4421 -2.0369 0.2490 H 0 0 0 0 0 0 -0.9869 -3.0490 0.2823 H 0 0 0 0 0 0 -3.0386 -2.3257 -1.1405 H 0 0 0 0 0 0 -4.4628 -0.3728 -1.6743 H 0 0 0 0 0 0 -1.1620 2.2657 -0.7416 H 0 0 0 0 0 0 0.2454 0.3124 -0.2176 H 0 0 0 0 0 0 -3.2963 5.5027 -1.5157 H 0 0 0 0 0 0 -4.2583 4.6571 -2.7328 H 0 0 0 0 0 0 -4.8047 4.7103 -1.0483 H 0 0 0 0 0 0 1.6739 -6.1551 -4.7998 H 0 0 0 0 0 0 3.9340 -7.5901 -3.6412 H 0 0 0 0 0 0 2.4016 -8.4412 -3.6506 H 0 0 0 0 0 0 1.0725 -7.9062 -6.1122 H 0 0 0 0 0 0 1.4042 -8.5187 -8.4937 H 0 0 0 0 0 0 3.6905 -9.0141 -9.3490 H 0 0 0 0 0 0 5.6455 -8.8917 -7.8128 H 0 0 0 0 0 0 5.3201 -8.2717 -5.4299 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 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 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 13 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 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 22 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 32 33 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC03824520 > -157.747 > 6.28703e-05 > 1 > ZINC03824520-7 $$$$ ZINC04352851 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 0.4400 4.1809 1.1301 C 0 0 0 0 0 0 0.9253 2.7440 0.9234 C 0 0 0 0 0 0 -0.1978 1.8910 0.7869 O 0 0 0 0 0 0 -0.0016 0.5811 0.5699 C 0 0 0 0 0 0 1.0994 0.0379 0.4594 O 0 0 0 0 0 0 -1.3193 -0.1963 0.4419 C 0 0 1 0 0 0 -1.9370 0.1110 1.2879 H 0 0 0 0 0 0 -2.0694 0.1735 -0.8501 C 0 0 2 0 0 0 -2.0132 1.2568 -0.9720 H 0 0 0 0 0 0 -3.5628 -0.1689 -0.7515 C 0 0 0 0 0 0 -4.0755 -1.0827 -1.4007 O 0 0 0 0 0 0 -4.2125 0.6161 0.1221 O 0 0 0 0 0 0 -5.6007 0.4198 0.3267 C 0 0 0 0 0 0 -6.0954 1.4100 1.3839 C 0 0 0 0 0 0 -1.4639 -0.4530 -1.9844 O 0 0 0 0 0 0 -1.6344 0.0686 -3.2015 C 0 0 0 0 0 0 -2.2451 1.1120 -3.4255 O 0 0 0 0 0 0 -0.9864 -0.7541 -4.1050 N 0 0 0 0 0 0 -0.8688 -0.6142 -5.5130 C 0 0 0 0 0 0 -1.6268 0.3046 -6.2789 C 0 0 0 0 0 0 -1.4576 0.3748 -7.6755 C 0 0 0 0 0 0 -0.5365 -0.4713 -8.3209 C 0 0 0 0 0 0 0.2147 -1.3920 -7.5669 C 0 0 0 0 0 0 0.0466 -1.4638 -6.1705 C 0 0 0 0 0 0 -1.1018 -1.6080 0.5150 O 0 0 0 0 0 0 -0.9066 -2.1900 1.7007 C 0 0 0 0 0 0 -0.9564 -1.5969 2.7766 O 0 0 0 0 0 0 -0.6791 -3.5355 1.4752 N 0 0 0 0 0 0 -0.4357 -4.5688 2.4180 C 0 0 0 0 0 0 -0.1427 -4.3355 3.7837 C 0 0 0 0 0 0 0.0967 -5.4172 4.6536 C 0 0 0 0 0 0 0.0508 -6.7383 4.1706 C 0 0 0 0 0 0 -0.2324 -6.9772 2.8130 C 0 0 0 0 0 0 -0.4717 -5.8970 1.9418 C 0 0 0 0 0 0 1.2839 4.8622 1.2390 H 0 0 0 0 0 0 -0.1556 4.5197 0.2821 H 0 0 0 0 0 0 -0.1734 4.2625 2.0276 H 0 0 0 0 0 0 1.5324 2.4243 1.7719 H 0 0 0 0 0 0 1.5500 2.6828 0.0308 H 0 0 0 0 0 0 -6.1381 0.5683 -0.6112 H 0 0 0 0 0 0 -5.7876 -0.6043 0.6540 H 0 0 0 0 0 0 -7.1631 1.2831 1.5631 H 0 0 0 0 0 0 -5.5778 1.2630 2.3321 H 0 0 0 0 0 0 -5.9302 2.4394 1.0651 H 0 0 0 0 0 0 -0.5188 -1.5366 -3.6774 H 0 0 0 0 0 0 -2.3503 0.9627 -5.8226 H 0 0 0 0 0 0 -2.0397 1.0794 -8.2511 H 0 0 0 0 0 0 -0.4090 -0.4156 -9.3924 H 0 0 0 0 0 0 0.9207 -2.0446 -8.0596 H 0 0 0 0 0 0 0.6321 -2.1766 -5.6086 H 0 0 0 0 0 0 -0.7254 -3.7971 0.5041 H 0 0 0 0 0 0 -0.0881 -3.3372 4.1899 H 0 0 0 0 0 0 0.3186 -5.2293 5.6940 H 0 0 0 0 0 0 0.2353 -7.5662 4.8402 H 0 0 0 0 0 0 -0.2659 -7.9899 2.4387 H 0 0 0 0 0 0 -0.6876 -6.1000 0.9030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 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 > ZINC04352851 > 6_R_25_4_8_7 > 8_R_15_10_6_9 > -65.271 > 7.43534e-05 > 1 > 6_R_25_4_8_7 > 8_R_15_10_6_9 > 6_R_25_4_8_7 > 8_R_15_10_6_9 > ZINC04352851-8 $$$$