ZINC01532644 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.5766 1.2696 -0.1197 C 0 0 0 0 0 0 3.7577 1.9993 0.1214 C 0 0 0 0 0 0 3.7541 3.4100 0.0437 C 0 0 0 0 0 0 2.5573 4.0758 -0.2901 C 0 0 0 0 0 0 1.3775 3.3448 -0.5325 C 0 0 0 0 0 0 1.3710 1.9368 -0.4356 C 0 0 0 0 0 0 0.1032 1.1708 -0.7043 C 0 0 0 0 0 0 -0.7625 1.6387 -1.4458 O 0 0 0 0 0 0 -0.0227 0.0321 -0.0247 N 0 0 0 0 0 0 -1.1828 -0.8298 0.1087 C 0 0 1 0 0 0 -2.0908 -0.2896 -0.1626 H 0 0 0 0 0 0 -1.0369 -2.0933 -0.7775 C 0 0 0 0 0 0 -1.0123 -1.8121 -2.2992 C 0 0 0 0 0 0 -0.9354 -3.0788 -3.1542 C 0 0 0 0 0 0 0.0131 -3.8677 -2.9448 O 0 0 0 0 0 0 -1.2458 -1.1340 1.6168 C 0 0 0 0 0 0 -0.1576 -1.0957 2.2479 O 0 0 0 0 0 0 4.8562 4.1476 0.2869 N 0 0 0 0 0 0 6.1257 3.6656 0.8157 C 0 0 0 0 0 0 7.2426 4.6747 0.6364 C 0 0 0 0 0 0 8.3086 4.7885 1.4596 C 0 0 0 0 0 0 9.2932 5.7537 1.2509 N 0 0 0 0 0 0 9.1428 6.6096 0.1675 C 0 0 0 0 0 0 8.0744 6.5118 -0.6612 C 0 0 0 0 0 0 7.9527 7.4323 -1.7905 C 0 0 0 0 0 0 7.0230 7.4385 -2.5962 O 0 0 0 0 0 0 8.9676 8.3183 -1.8957 N 0 0 0 0 0 0 8.8981 8.9552 -2.6681 H 0 0 0 0 0 0 10.0489 8.3714 -1.0085 C 0 0 0 0 0 0 10.1510 7.5582 -0.0065 N 0 0 0 0 0 0 10.9693 9.3517 -1.3007 N 0 0 0 0 0 0 7.1032 5.5451 -0.4411 N 0 0 0 0 0 0 2.5978 0.1900 -0.0600 H 0 0 0 0 0 0 4.6523 1.4512 0.3703 H 0 0 0 0 0 0 2.5270 5.1518 -0.3659 H 0 0 0 0 0 0 0.4638 3.8609 -0.7899 H 0 0 0 0 0 0 0.6082 -0.1765 0.7437 H 0 0 0 0 0 0 -0.1357 -2.6388 -0.4942 H 0 0 0 0 0 0 -1.8666 -2.7674 -0.5613 H 0 0 0 0 0 0 -1.8998 -1.2484 -2.5849 H 0 0 0 0 0 0 -0.1536 -1.1942 -2.5554 H 0 0 0 0 0 0 4.6714 5.1194 0.4865 H 0 0 0 0 0 0 6.0026 3.4412 1.8764 H 0 0 0 0 0 0 6.4252 2.7413 0.3202 H 0 0 0 0 0 0 8.4645 4.1518 2.3186 H 0 0 0 0 0 0 10.0924 5.8352 1.8594 H 0 0 0 0 0 0 10.9226 9.9937 -2.0748 H 0 0 0 0 0 0 11.7905 9.4766 -0.7277 H 0 0 0 0 0 0 6.3181 5.4371 -1.0723 H 0 0 0 0 0 0 -1.8073 -3.2282 -4.0400 O 0 5 0 0 0 0 -2.3661 -1.3263 2.1358 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01532644 > 10_S_9_16_12_11 > -41.2608 > 0.000107705 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01532644-0 $$$$ ZINC01532644 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.5836 1.2074 -0.4817 C 0 0 0 0 0 0 3.7977 1.9134 -0.3750 C 0 0 0 0 0 0 3.8183 3.3217 -0.4886 C 0 0 0 0 0 0 2.6127 4.0079 -0.7398 C 0 0 0 0 0 0 1.3990 3.2996 -0.8503 C 0 0 0 0 0 0 1.3694 1.8965 -0.7008 C 0 0 0 0 0 0 0.0649 1.1539 -0.8048 C 0 0 0 0 0 0 -0.8513 1.5930 -1.5019 O 0 0 0 0 0 0 -0.0253 0.0725 -0.0320 N 0 0 0 0 0 0 -1.1926 -0.7308 0.2817 C 0 0 1 0 0 0 -2.1074 -0.2017 0.0115 H 0 0 0 0 0 0 -1.1299 -2.0941 -0.4527 C 0 0 0 0 0 0 -1.1986 -1.9951 -1.9954 C 0 0 0 0 0 0 -1.1783 -3.3564 -2.6932 C 0 0 0 0 0 0 -0.1862 -4.0945 -2.5007 O 0 0 0 0 0 0 -1.1490 -0.8614 1.8155 C 0 0 0 0 0 0 -0.0148 -0.8008 2.3574 O 0 0 0 0 0 0 4.9545 4.0323 -0.3400 N 0 0 0 0 0 0 6.2034 3.5060 0.1893 C 0 0 0 0 0 0 7.2872 4.5591 0.2897 C 0 0 0 0 0 0 8.2328 4.5788 1.2480 C 0 0 0 0 0 0 9.1873 5.5902 1.3126 N 0 0 0 0 0 0 9.1581 6.6250 0.3671 C 0 0 0 0 0 0 8.1934 6.5965 -0.5912 C 0 0 0 0 0 0 8.1140 7.6561 -1.6081 C 0 0 0 0 0 0 7.2424 7.6419 -2.4764 O 0 0 0 0 0 0 9.0691 8.6802 -1.5437 N 0 0 0 0 0 0 10.7725 7.6873 1.0737 H 0 0 0 0 0 0 9.9615 8.6559 -0.6122 C 0 0 0 0 0 0 10.0643 7.6743 0.3627 N 0 0 0 0 0 0 10.8953 9.6581 -0.5479 N 0 0 0 0 0 0 7.2525 5.5797 -0.6493 N 0 0 0 0 0 0 2.5842 0.1299 -0.3884 H 0 0 0 0 0 0 4.7002 1.3513 -0.1937 H 0 0 0 0 0 0 2.6005 5.0820 -0.8435 H 0 0 0 0 0 0 0.4766 3.8304 -1.0371 H 0 0 0 0 0 0 0.6657 -0.0862 0.6951 H 0 0 0 0 0 0 -0.2228 -2.6265 -0.1633 H 0 0 0 0 0 0 -1.9569 -2.7150 -0.1063 H 0 0 0 0 0 0 -2.0999 -1.4597 -2.2922 H 0 0 0 0 0 0 -0.3549 -1.4217 -2.3753 H 0 0 0 0 0 0 4.8040 5.0132 -0.1565 H 0 0 0 0 0 0 6.0150 3.0878 1.1799 H 0 0 0 0 0 0 6.5647 2.6928 -0.4421 H 0 0 0 0 0 0 8.3040 3.8262 2.0209 H 0 0 0 0 0 0 9.8637 5.5551 2.0588 H 0 0 0 0 0 0 10.8636 10.3988 -1.2335 H 0 0 0 0 0 0 11.6359 9.7630 0.1232 H 0 0 0 0 0 0 6.5734 5.5909 -1.4027 H 0 0 0 0 0 0 -2.1402 -3.6321 -3.4452 O 0 5 0 0 0 0 -2.2318 -0.9477 2.4335 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 2 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01532644 > 10_S_9_16_12_11 > -38.5767 > 7.47691e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01532644-1 $$$$ ZINC01532644 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.8680 2.1768 0.6705 C 0 0 0 0 0 0 3.7784 2.9963 1.3651 C 0 0 0 0 0 0 3.4111 4.3047 1.7491 C 0 0 0 0 0 0 2.1235 4.7806 1.4303 C 0 0 0 0 0 0 1.2139 3.9601 0.7346 C 0 0 0 0 0 0 1.5736 2.6491 0.3561 C 0 0 0 0 0 0 0.6039 1.7960 -0.4150 C 0 0 0 0 0 0 -0.2329 2.3180 -1.1535 O 0 0 0 0 0 0 0.6934 0.4888 -0.1789 N 0 0 0 0 0 0 -0.1581 -0.5872 -0.6504 C 0 0 1 0 0 0 -1.1143 -0.1930 -0.9971 H 0 0 0 0 0 0 0.5375 -1.3687 -1.7942 C 0 0 0 0 0 0 0.8003 -0.5407 -3.0744 C 0 0 0 0 0 0 1.5254 -1.3336 -4.1613 C 0 0 0 0 0 0 2.7537 -1.5227 -4.0137 O 0 0 0 0 0 0 -0.4192 -1.4348 0.6073 C 0 0 0 0 0 0 0.4745 -1.4214 1.4928 O 0 0 0 0 0 0 4.2716 5.1299 2.3792 N 0 0 0 0 0 0 5.6554 4.8573 2.7662 C 0 0 0 0 0 0 6.6431 5.0191 1.6220 C 0 0 0 0 0 0 7.9868 4.9935 1.7432 C 0 0 0 0 0 0 8.8019 5.1639 0.6254 N 0 0 0 0 0 0 8.2656 5.3466 -0.6014 C 0 0 0 0 0 0 6.8583 5.3675 -0.7333 C 0 0 0 0 0 0 6.3679 5.5505 -2.0343 C 0 0 0 0 0 0 5.0251 5.5461 -2.2625 O 0 0 0 0 0 0 7.2035 5.7285 -3.0723 N 0 0 0 0 0 0 4.5948 4.9425 -1.6764 H 0 0 0 0 0 0 8.4955 5.6899 -2.8049 C 0 0 0 0 0 0 9.0961 5.5056 -1.6414 N 0 0 0 0 0 0 9.3186 5.8525 -3.8724 N 0 0 0 0 0 0 6.0843 5.2215 0.3687 N 0 0 0 0 0 0 3.1695 1.1822 0.3700 H 0 0 0 0 0 0 4.7613 2.6053 1.5798 H 0 0 0 0 0 0 1.8182 5.7781 1.7069 H 0 0 0 0 0 0 0.2298 4.3306 0.4847 H 0 0 0 0 0 0 1.2256 0.1452 0.6146 H 0 0 0 0 0 0 1.4799 -1.7830 -1.4329 H 0 0 0 0 0 0 -0.0798 -2.2289 -2.0561 H 0 0 0 0 0 0 -0.1400 -0.1650 -3.4762 H 0 0 0 0 0 0 1.4130 0.3295 -2.8466 H 0 0 0 0 0 0 3.9469 6.0656 2.5700 H 0 0 0 0 0 0 5.9339 5.5483 3.5627 H 0 0 0 0 0 0 5.7426 3.8535 3.1849 H 0 0 0 0 0 0 8.5043 4.8421 2.6792 H 0 0 0 0 0 0 9.8042 5.1244 0.6864 H 0 0 0 0 0 0 8.8753 5.7032 -4.7644 H 0 0 0 0 0 0 10.2523 5.5006 -3.7524 H 0 0 0 0 0 0 5.0718 5.2485 0.3505 H 0 0 0 0 0 0 0.8531 -1.7109 -5.1469 O 0 5 0 0 0 0 -1.5177 -2.0217 0.7082 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 27 2 0 0 0 25 26 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 29 31 1 0 0 0 29 30 2 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01532644 > 10_S_9_16_12_11 > -139.101 > 0.000151761 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01532644-2 $$$$ ZINC01532675 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.2955 1.6180 0.5413 C 0 0 0 0 0 0 3.5312 2.2846 0.6542 C 0 0 0 0 0 0 3.9129 3.2473 -0.3062 C 0 0 0 0 0 0 3.0417 3.5372 -1.3756 C 0 0 0 0 0 0 1.8056 2.8695 -1.4879 C 0 0 0 0 0 0 1.4266 1.8961 -0.5389 C 0 0 0 0 0 0 0.0950 1.2066 -0.6576 C 0 0 0 0 0 0 -0.8717 1.7929 -1.1478 O 0 0 0 0 0 0 0.0783 -0.0544 -0.2299 N 0 0 0 0 0 0 -1.0779 -0.8267 0.1864 C 0 0 1 0 0 0 -2.0030 -0.2565 0.0902 H 0 0 0 0 0 0 -1.1520 -2.1432 -0.6276 C 0 0 0 0 0 0 -1.4339 -1.9247 -2.1354 C 0 0 0 0 0 0 -1.6174 -3.2088 -2.9508 C 0 0 0 0 0 0 -1.0972 -4.2669 -2.5324 O 0 0 0 0 0 0 -0.8033 -1.0960 1.6804 C 0 0 0 0 0 0 0.4024 -1.1211 2.0439 O 0 0 0 0 0 0 5.0877 3.8991 -0.2251 N 0 0 0 0 0 0 6.1386 3.7292 0.7646 C 0 0 0 0 0 0 7.3510 4.6167 0.5235 C 0 0 0 0 0 0 8.4665 4.5628 1.3921 C 0 0 0 0 0 0 9.5616 5.3370 1.2031 N 0 0 0 0 0 0 9.5371 6.1685 0.1349 C 0 0 0 0 0 0 8.4149 6.2229 -0.7369 C 0 0 0 0 0 0 7.3193 5.4510 -0.5478 N 0 0 0 0 0 0 8.4771 7.1774 -1.8975 C 0 0 0 0 0 0 7.5635 7.3137 -2.7121 O 0 0 0 0 0 0 9.6122 7.8880 -1.9940 N 0 0 0 0 0 0 9.6539 8.5227 -2.7697 H 0 0 0 0 0 0 10.6706 7.7723 -1.0928 C 0 0 0 0 0 0 10.6699 6.9731 -0.0750 N 0 0 0 0 0 0 11.7308 8.5982 -1.3883 N 0 0 0 0 0 0 2.0118 0.8937 1.2950 H 0 0 0 0 0 0 4.1677 2.0414 1.4903 H 0 0 0 0 0 0 3.3095 4.2721 -2.1194 H 0 0 0 0 0 0 1.1385 3.0966 -2.3071 H 0 0 0 0 0 0 0.8711 -0.3770 0.3145 H 0 0 0 0 0 0 -0.2292 -2.7121 -0.5055 H 0 0 0 0 0 0 -1.9405 -2.7714 -0.2114 H 0 0 0 0 0 0 -2.3331 -1.3211 -2.2530 H 0 0 0 0 0 0 -0.6202 -1.3623 -2.5901 H 0 0 0 0 0 0 5.3286 4.5766 -0.9392 H 0 0 0 0 0 0 5.7367 3.9467 1.7550 H 0 0 0 0 0 0 6.4627 2.6876 0.7675 H 0 0 0 0 0 0 8.4803 3.8952 2.2411 H 0 0 0 0 0 0 11.7968 9.2341 -2.1658 H 0 0 0 0 0 0 12.5543 8.5946 -0.8036 H 0 0 0 0 0 0 -2.2644 -3.1086 -4.0179 O 0 5 0 0 0 0 -1.7812 -1.1905 2.4521 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01532675 > 10_S_9_16_12_11 > 2.67346 > 7.88245e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01532675-3 $$$$ ZINC01532675 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.2430 -1.1710 2.4698 C 0 0 0 0 0 0 -3.9929 -0.6067 2.1461 C 0 0 0 0 0 0 -3.2778 -1.0602 1.0193 C 0 0 0 0 0 0 -3.8306 -2.0812 0.2153 C 0 0 0 0 0 0 -5.0802 -2.6433 0.5398 C 0 0 0 0 0 0 -5.7928 -2.2018 1.6778 C 0 0 0 0 0 0 -7.1368 -2.7836 2.0240 C 0 0 0 0 0 0 -7.9693 -2.1128 2.6365 O 0 0 0 0 0 0 -7.2983 -4.0608 1.6839 N 0 0 0 0 0 0 -8.3881 -4.9661 1.9942 C 0 0 1 0 0 0 -8.9675 -4.5898 2.8384 H 0 0 0 0 0 0 -9.3084 -5.1548 0.7611 C 0 0 0 0 0 0 -10.0476 -3.8739 0.3061 C 0 0 0 0 0 0 -10.9308 -4.0913 -0.9231 C 0 0 0 0 0 0 -10.3614 -4.3615 -2.0042 O 0 0 0 0 0 0 -7.6773 -6.2573 2.4390 C 0 0 0 0 0 0 -6.5330 -6.4670 1.9586 O 0 0 0 0 0 0 -2.0843 -0.5058 0.7350 N 0 0 0 0 0 0 -1.1885 -0.8490 -0.3569 C 0 0 0 0 0 0 0.1011 -0.0380 -0.3826 C 0 0 0 0 0 0 1.0764 -0.2921 -1.3682 C 0 0 0 0 0 0 2.2330 0.3906 -1.4426 N 0 0 0 0 0 0 2.4365 1.3554 -0.5166 C 0 0 0 0 0 0 1.4337 1.6007 0.4781 C 0 0 0 0 0 0 0.2689 0.9161 0.5571 N 0 0 0 0 0 0 1.7520 2.6248 1.3850 C 0 0 0 0 0 0 0.8379 2.9084 2.3556 O 0 0 0 0 0 0 2.8830 3.3345 1.3583 N 0 0 0 0 0 0 3.7207 2.9994 0.3838 C 0 0 0 0 0 0 3.5761 2.0655 -0.5490 N 0 0 0 0 0 0 0.1102 2.3163 2.2176 H 0 0 0 0 0 0 4.8517 3.6888 0.3348 N 0 0 0 0 0 0 -5.7905 -0.8186 3.3322 H 0 0 0 0 0 0 -3.5966 0.1758 2.7746 H 0 0 0 0 0 0 -3.3180 -2.4512 -0.6586 H 0 0 0 0 0 0 -5.4951 -3.4171 -0.0921 H 0 0 0 0 0 0 -6.4980 -4.6227 1.4093 H 0 0 0 0 0 0 -8.7265 -5.5519 -0.0719 H 0 0 0 0 0 0 -10.0492 -5.9210 0.9924 H 0 0 0 0 0 0 -10.6597 -3.4880 1.1205 H 0 0 0 0 0 0 -9.3334 -3.0923 0.0541 H 0 0 0 0 0 0 -1.7302 0.2186 1.3418 H 0 0 0 0 0 0 -1.7106 -0.7041 -1.3039 H 0 0 0 0 0 0 -0.9342 -1.9078 -0.2879 H 0 0 0 0 0 0 0.9263 -1.0598 -2.1133 H 0 0 0 0 0 0 5.0348 4.4114 1.0114 H 0 0 0 0 0 0 5.5394 3.4913 -0.3729 H 0 0 0 0 0 0 -12.1655 -3.9460 -0.7789 O 0 5 0 0 0 0 -8.2367 -6.9769 3.2936 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 32 1 0 0 0 29 30 2 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01532675 > 10_S_9_16_12_11 > -64.4427 > 5.35388e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01532675-4 $$$$ ZINC01535497 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5225 1.1853 -0.4089 C 0 0 0 0 0 0 3.7281 1.9145 -0.3981 C 0 0 0 0 0 0 3.7087 3.3254 -0.4628 C 0 0 0 0 0 0 2.4705 3.9936 -0.5473 C 0 0 0 0 0 0 1.2660 3.2630 -0.5584 C 0 0 0 0 0 0 1.2786 1.8541 -0.4764 C 0 0 0 0 0 0 -0.0174 1.0888 -0.5021 C 0 0 0 0 0 0 -1.0116 1.5653 -1.0524 O 0 0 0 0 0 0 -0.0070 -0.0609 0.1699 N 0 0 0 0 0 0 -1.1148 -0.9363 0.5049 C 0 0 1 0 0 0 -2.0605 -0.3980 0.4283 H 0 0 0 0 0 0 -1.1381 -2.1770 -0.4242 C 0 0 0 0 0 0 -1.4086 -1.8595 -1.9146 C 0 0 0 0 0 0 -1.4758 -3.1044 -2.8012 C 0 0 0 0 0 0 -0.4741 -3.8538 -2.8295 O 0 0 0 0 0 0 -0.8817 -1.2749 1.9887 C 0 0 0 0 0 0 0.3083 -1.2393 2.3970 O 0 0 0 0 0 0 4.8405 4.0557 -0.4450 N 0 0 0 0 0 0 6.2043 3.5640 -0.3820 C 0 0 0 0 0 0 7.2059 4.6863 -0.1982 C 0 0 0 0 0 0 7.1082 5.5352 0.9241 C 0 0 0 0 0 0 8.0305 6.5844 1.1047 C 0 0 0 0 0 0 9.0564 6.7881 0.1606 C 0 0 0 0 0 0 9.1590 5.9409 -0.9636 C 0 0 0 0 0 0 8.2330 4.8903 -1.1432 C 0 0 0 0 0 0 10.2620 6.1885 -1.9429 C 0 0 0 0 0 0 10.4285 5.4960 -2.9443 O 0 0 0 0 0 0 11.0608 7.2234 -1.6479 N 0 0 0 0 0 0 11.8264 7.4569 -2.2578 H 0 0 0 0 0 0 10.8925 8.0332 -0.4908 N 0 0 0 0 0 0 9.9772 7.8477 0.3525 N 0 0 0 0 0 0 2.5544 0.1051 -0.3658 H 0 0 0 0 0 0 4.6562 1.3677 -0.3393 H 0 0 0 0 0 0 2.4267 5.0703 -0.6030 H 0 0 0 0 0 0 0.3195 3.7798 -0.6253 H 0 0 0 0 0 0 0.7614 -0.2808 0.7972 H 0 0 0 0 0 0 -0.1968 -2.7210 -0.3340 H 0 0 0 0 0 0 -1.9076 -2.8633 -0.0691 H 0 0 0 0 0 0 -2.3425 -1.3067 -2.0114 H 0 0 0 0 0 0 -0.6237 -1.2196 -2.3136 H 0 0 0 0 0 0 4.7445 5.0548 -0.5372 H 0 0 0 0 0 0 6.3042 2.8693 0.4536 H 0 0 0 0 0 0 6.4274 3.0050 -1.2922 H 0 0 0 0 0 0 6.3199 5.3754 1.6468 H 0 0 0 0 0 0 7.9468 7.2289 1.9675 H 0 0 0 0 0 0 8.3106 4.2447 -2.0073 H 0 0 0 0 0 0 -2.5164 -3.2747 -3.4757 O 0 5 0 0 0 0 -1.8786 -1.4898 2.7107 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01535497 > 10_S_9_16_12_11 > 5.78675 > 7.93156e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01535497-5 $$$$ ZINC01535497 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.5815 1.1708 -0.2156 C 0 0 0 0 0 0 3.7944 1.8736 -0.0804 C 0 0 0 0 0 0 3.8290 3.2754 -0.2513 C 0 0 0 0 0 0 2.6377 3.9604 -0.5659 C 0 0 0 0 0 0 1.4253 3.2555 -0.7007 C 0 0 0 0 0 0 1.3826 1.8573 -0.5147 C 0 0 0 0 0 0 0.0833 1.1157 -0.6759 C 0 0 0 0 0 0 -0.8019 1.5591 -1.4094 O 0 0 0 0 0 0 -0.0372 0.0261 0.0798 N 0 0 0 0 0 0 -1.1959 -0.8187 0.2972 C 0 0 1 0 0 0 -2.1090 -0.2936 0.0136 H 0 0 0 0 0 0 -1.0702 -2.1363 -0.5097 C 0 0 0 0 0 0 -1.0684 -1.9523 -2.0461 C 0 0 0 0 0 0 -0.9333 -3.2686 -2.8124 C 0 0 0 0 0 0 -1.8891 -3.6099 -3.5447 O 0 0 0 0 0 0 -1.2180 -1.0255 1.8227 C 0 0 0 0 0 0 -0.1113 -0.9582 2.4187 O 0 0 0 0 0 0 4.9693 3.9814 -0.1226 N 0 0 0 0 0 0 6.2529 3.4762 0.3276 C 0 0 0 0 0 0 7.3452 4.5198 0.2198 C 0 0 0 0 0 0 8.0918 4.8933 1.3541 C 0 0 0 0 0 0 9.1048 5.8664 1.2440 C 0 0 0 0 0 0 9.3885 6.4806 0.0063 C 0 0 0 0 0 0 8.6326 6.0994 -1.1282 C 0 0 0 0 0 0 7.6159 5.1241 -1.0239 C 0 0 0 0 0 0 8.9587 6.7465 -2.3378 C 0 0 0 0 0 0 8.2936 6.4581 -3.4959 O 0 0 0 0 0 0 9.9379 7.6718 -2.3901 N 0 0 0 0 0 0 7.6237 5.8044 -3.3780 H 0 0 0 0 0 0 10.6155 7.9868 -1.2815 N 0 0 0 0 0 0 10.3596 7.4139 -0.1006 N 0 0 0 0 0 0 2.5728 0.0963 -0.0904 H 0 0 0 0 0 0 4.6840 1.3111 0.1556 H 0 0 0 0 0 0 2.6349 5.0299 -0.7085 H 0 0 0 0 0 0 0.5146 3.7836 -0.9449 H 0 0 0 0 0 0 0.6179 -0.1473 0.8365 H 0 0 0 0 0 0 -0.1656 -2.6659 -0.2073 H 0 0 0 0 0 0 -1.8982 -2.7922 -0.2383 H 0 0 0 0 0 0 -1.9818 -1.4493 -2.3617 H 0 0 0 0 0 0 -0.2396 -1.3163 -2.3513 H 0 0 0 0 0 0 4.8686 4.9845 -0.1162 H 0 0 0 0 0 0 6.1604 3.1295 1.3584 H 0 0 0 0 0 0 6.5395 2.6130 -0.2754 H 0 0 0 0 0 0 7.8877 4.4368 2.3123 H 0 0 0 0 0 0 9.6720 6.1476 2.1190 H 0 0 0 0 0 0 7.0319 4.8242 -1.8810 H 0 0 0 0 0 0 0.1393 -3.9017 -2.6911 O 0 5 0 0 0 0 -2.3243 -1.1727 2.3843 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01535497 > 10_S_9_16_12_11 > 0.825244 > 5.5531e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01535497-6 $$$$ ZINC01535498 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.9423 5.2914 -0.1672 C 0 0 0 0 0 0 4.7744 3.8409 -0.1723 N 0 0 0 0 0 0 6.0330 3.0985 -0.2701 C 0 0 0 0 0 0 6.5275 2.7887 -1.6797 C 0 0 0 0 0 0 5.7040 2.9565 -2.8171 C 0 0 0 0 0 0 6.1856 2.6403 -4.1022 C 0 0 0 0 0 0 7.4983 2.1567 -4.2625 C 0 0 0 0 0 0 8.3295 1.9923 -3.1348 C 0 0 0 0 0 0 7.8429 2.3061 -1.8475 C 0 0 0 0 0 0 9.7175 1.4769 -3.3433 C 0 0 0 0 0 0 10.5182 1.3376 -2.4204 O 0 0 0 0 0 0 10.0298 1.1853 -4.6137 N 0 0 0 0 0 0 10.9395 0.8191 -4.8387 H 0 0 0 0 0 0 9.1339 1.3818 -5.7008 N 0 0 0 0 0 0 7.9678 1.8331 -5.5594 N 0 0 0 0 0 0 3.5492 3.2459 -0.1302 C 0 0 0 0 0 0 2.4009 3.9815 0.2507 C 0 0 0 0 0 0 1.1299 3.3751 0.2891 C 0 0 0 0 0 0 0.9705 2.0149 -0.0458 C 0 0 0 0 0 0 2.1086 1.2757 -0.4370 C 0 0 0 0 0 0 3.3798 1.8820 -0.4720 C 0 0 0 0 0 0 -0.3995 1.3908 -0.0270 C 0 0 0 0 0 0 -1.4039 2.0899 -0.1721 O 0 0 0 0 0 0 -0.4234 0.0842 0.2291 N 0 0 0 0 0 0 -1.5608 -0.7800 0.4849 C 0 0 1 0 0 0 -2.4226 -0.1880 0.7961 H 0 0 0 0 0 0 -1.9204 -1.6091 -0.7750 C 0 0 0 0 0 0 -2.4083 -0.7704 -1.9809 C 0 0 0 0 0 0 -2.8063 -1.6157 -3.1924 C 0 0 0 0 0 0 -1.9431 -2.3804 -3.6781 O 0 0 0 0 0 0 -1.1150 -1.6321 1.6871 C 0 0 0 0 0 0 0.1228 -1.8157 1.8223 O 0 0 0 0 0 0 4.7854 5.6895 0.8358 H 0 0 0 0 0 0 5.9393 5.5850 -0.4979 H 0 0 0 0 0 0 4.2280 5.7628 -0.8435 H 0 0 0 0 0 0 6.8148 3.6542 0.2493 H 0 0 0 0 0 0 5.9468 2.1607 0.2807 H 0 0 0 0 0 0 4.6905 3.3164 -2.7110 H 0 0 0 0 0 0 5.5387 2.7615 -4.9591 H 0 0 0 0 0 0 8.4805 2.1682 -0.9856 H 0 0 0 0 0 0 2.4692 5.0211 0.5273 H 0 0 0 0 0 0 0.2638 3.9528 0.5782 H 0 0 0 0 0 0 2.0089 0.2367 -0.7205 H 0 0 0 0 0 0 4.2127 1.2742 -0.7890 H 0 0 0 0 0 0 0.4078 -0.3886 0.5724 H 0 0 0 0 0 0 -1.0616 -2.2110 -1.0754 H 0 0 0 0 0 0 -2.7001 -2.3240 -0.5099 H 0 0 0 0 0 0 -3.2584 -0.1566 -1.6847 H 0 0 0 0 0 0 -1.6271 -0.0862 -2.3067 H 0 0 0 0 0 0 -3.9612 -1.4586 -3.6490 O 0 5 0 0 0 0 -1.9877 -2.0254 2.4902 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01535498 > 25_S_24_31_27_26 > 13.0441 > 0.000114761 > 1 > 25_S_24_31_27_26 > 25_S_24_31_27_26 > ZINC01535498-7 $$$$ ZINC01535498 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.4227 5.3473 0.7939 C 0 0 0 0 0 0 5.1681 3.9382 0.5234 N 0 0 0 0 0 0 6.2881 3.1861 -0.0413 C 0 0 0 0 0 0 6.1384 2.9126 -1.5288 C 0 0 0 0 0 0 6.3477 3.9521 -2.4565 C 0 0 0 0 0 0 6.1946 3.7133 -3.8361 C 0 0 0 0 0 0 5.8329 2.4369 -4.3146 C 0 0 0 0 0 0 5.6154 1.3993 -3.3785 C 0 0 0 0 0 0 5.7613 1.6336 -1.9930 C 0 0 0 0 0 0 5.2618 0.1431 -3.9134 C 0 0 0 0 0 0 5.0874 -0.9365 -3.1002 O 0 0 0 0 0 0 5.1627 -0.0377 -5.2486 N 0 0 0 0 0 0 4.1368 -1.1909 -3.0734 H 0 0 0 0 0 0 5.3765 0.9878 -6.0795 N 0 0 0 0 0 0 5.7082 2.2066 -5.6406 N 0 0 0 0 0 0 3.9132 3.4244 0.4914 C 0 0 0 0 0 0 2.8112 4.2132 0.0881 C 0 0 0 0 0 0 1.5286 3.6413 -0.0367 C 0 0 0 0 0 0 1.3217 2.2738 0.2449 C 0 0 0 0 0 0 2.4077 1.5066 0.7198 C 0 0 0 0 0 0 3.6901 2.0716 0.8286 C 0 0 0 0 0 0 -0.0299 1.6491 0.0230 C 0 0 0 0 0 0 -1.0470 2.3482 0.0136 O 0 0 0 0 0 0 0.0020 0.3519 -0.2891 N 0 0 0 0 0 0 -1.1178 -0.5193 -0.6101 C 0 0 1 0 0 0 -1.7280 -0.0402 -1.3760 H 0 0 0 0 0 0 -0.5399 -1.8535 -1.1493 C 0 0 0 0 0 0 0.3713 -1.7466 -2.4069 C 0 0 0 0 0 0 1.8566 -1.4519 -2.1641 C 0 0 0 0 0 0 2.2389 -1.1231 -1.0225 O 0 0 0 0 0 0 -2.0159 -0.8012 0.6148 C 0 0 0 0 0 0 -1.4875 -0.8512 1.7503 O 0 0 0 0 0 0 4.6942 5.7400 1.5047 H 0 0 0 0 0 0 6.4132 5.4942 1.2246 H 0 0 0 0 0 0 5.3541 5.9297 -0.1253 H 0 0 0 0 0 0 7.2227 3.7256 0.1135 H 0 0 0 0 0 0 6.4094 2.2414 0.4894 H 0 0 0 0 0 0 6.6130 4.9377 -2.1060 H 0 0 0 0 0 0 6.3529 4.5159 -4.5396 H 0 0 0 0 0 0 5.5626 0.8312 -1.2954 H 0 0 0 0 0 0 2.9423 5.2486 -0.1813 H 0 0 0 0 0 0 0.7003 4.2390 -0.3873 H 0 0 0 0 0 0 2.2742 0.4598 0.9580 H 0 0 0 0 0 0 4.4949 1.4327 1.1545 H 0 0 0 0 0 0 0.9108 -0.1148 -0.3372 H 0 0 0 0 0 0 0.0014 -2.3614 -0.3487 H 0 0 0 0 0 0 -1.3785 -2.5081 -1.3865 H 0 0 0 0 0 0 0.3366 -2.6950 -2.9408 H 0 0 0 0 0 0 -0.0217 -0.9959 -3.0912 H 0 0 0 0 0 0 2.6277 -1.5481 -3.1447 O 0 5 0 0 0 0 -3.2287 -1.0187 0.3868 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01535498 > 25_S_24_31_27_26 > -11.7114 > 7.6741e-05 > 1 > 25_S_24_31_27_26 > 25_S_24_31_27_26 > ZINC01535498-8 $$$$ ZINC01535499 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.9186 4.8791 1.0227 C 0 0 0 0 0 0 8.7572 4.8336 0.1488 N 0 0 0 0 0 0 8.8494 5.4572 -1.1751 C 0 0 0 0 0 0 7.9033 6.6338 -1.3624 C 0 0 0 0 0 0 8.0335 7.7914 -0.5654 C 0 0 0 0 0 0 7.0334 8.7848 -0.5906 C 0 0 0 0 0 0 5.8906 8.6107 -1.3975 C 0 0 0 0 0 0 5.7852 7.4810 -2.2336 C 0 0 0 0 0 0 6.8052 6.5094 -2.2382 C 0 0 0 0 0 0 4.5374 7.2963 -3.0383 C 0 0 0 0 0 0 4.4768 6.4575 -3.9364 O 0 0 0 0 0 0 3.5373 8.1168 -2.6927 N 0 0 0 0 0 0 2.5614 7.9209 -2.9864 H 0 0 0 0 0 0 3.7279 9.2629 -1.8678 N 0 0 0 0 0 0 4.8247 9.5395 -1.3146 N 0 0 0 0 0 0 7.4873 4.6856 0.7268 C 0 0 0 0 0 0 7.0657 5.1274 1.9562 C 0 0 0 0 0 0 5.6592 4.9917 2.1484 C 0 0 0 0 0 0 5.0151 4.4542 1.0661 C 0 0 0 0 0 0 6.1565 3.9870 -0.1736 S 0 0 0 0 0 0 3.5694 4.2479 0.8371 C 0 0 0 0 0 0 2.7875 4.3706 1.7814 O 0 0 0 0 0 0 3.1888 3.9814 -0.4138 N 0 0 0 0 0 0 1.8715 3.6040 -0.8988 C 0 0 1 0 0 0 1.1875 3.4141 -0.0707 H 0 0 0 0 0 0 1.3051 4.7166 -1.8205 C 0 0 0 0 0 0 0.9684 6.0375 -1.0863 C 0 0 0 0 0 0 0.3374 7.1037 -1.9857 C 0 0 0 0 0 0 -0.7633 7.5806 -1.6343 O 0 0 0 0 0 0 2.1007 2.2759 -1.6472 C 0 0 0 0 0 0 3.2468 2.0805 -2.1275 O 0 0 0 0 0 0 9.8187 4.1580 1.8350 H 0 0 0 0 0 0 10.8259 4.6350 0.4696 H 0 0 0 0 0 0 10.0334 5.8739 1.4539 H 0 0 0 0 0 0 9.8673 5.7996 -1.3625 H 0 0 0 0 0 0 8.6373 4.6985 -1.9301 H 0 0 0 0 0 0 8.8653 7.8809 0.1161 H 0 0 0 0 0 0 7.1083 9.6451 0.0572 H 0 0 0 0 0 0 6.6773 5.6160 -2.8345 H 0 0 0 0 0 0 7.6968 5.5936 2.6955 H 0 0 0 0 0 0 5.1492 5.3300 3.0375 H 0 0 0 0 0 0 3.8782 3.6795 -1.0947 H 0 0 0 0 0 0 2.0050 4.9159 -2.6337 H 0 0 0 0 0 0 0.3982 4.3444 -2.2987 H 0 0 0 0 0 0 0.2888 5.8327 -0.2596 H 0 0 0 0 0 0 1.8702 6.4621 -0.6481 H 0 0 0 0 0 0 0.9945 7.4922 -2.9800 O 0 5 0 0 0 0 1.1636 1.4488 -1.6798 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01535499 > 24_S_23_30_26_25 > 3.88051 > 0.000121203 > 1 > 24_S_23_30_26_25 > 24_S_23_30_26_25 > ZINC01535499-9 $$$$ ZINC01535499 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 9.5400 4.6422 -0.0321 C 0 0 0 0 0 0 8.1762 5.0655 -0.3095 N 0 0 0 0 0 0 7.8417 5.5556 -1.6495 C 0 0 0 0 0 0 7.3937 7.0084 -1.6971 C 0 0 0 0 0 0 8.0912 7.9937 -0.9700 C 0 0 0 0 0 0 7.6795 9.3389 -1.0246 C 0 0 0 0 0 0 6.5740 9.7261 -1.8098 C 0 0 0 0 0 0 5.8703 8.7321 -2.5306 C 0 0 0 0 0 0 6.2726 7.3792 -2.4709 C 0 0 0 0 0 0 4.7847 9.1840 -3.3112 C 0 0 0 0 0 0 4.0523 8.3287 -4.0802 O 0 0 0 0 0 0 4.4681 10.4968 -3.3636 N 0 0 0 0 0 0 3.6805 7.5939 -3.5365 H 0 0 0 0 0 0 5.1694 11.3833 -2.6503 N 0 0 0 0 0 0 6.2041 11.0244 -1.8839 N 0 0 0 0 0 0 7.1375 4.6214 0.5253 C 0 0 0 0 0 0 7.2161 3.8374 1.6524 C 0 0 0 0 0 0 5.9401 3.5117 2.2059 C 0 0 0 0 0 0 4.8987 4.0297 1.4854 C 0 0 0 0 0 0 5.4721 5.0247 0.1805 S 0 0 0 0 0 0 3.4413 3.9330 1.6616 C 0 0 0 0 0 0 2.9586 3.9712 2.7954 O 0 0 0 0 0 0 2.7356 3.7894 0.5354 N 0 0 0 0 0 0 1.2950 3.6235 0.4085 C 0 0 1 0 0 0 0.7926 4.3552 1.0416 H 0 0 0 0 0 0 0.9218 3.8561 -1.0788 C 0 0 0 0 0 0 1.3051 5.2440 -1.6708 C 0 0 0 0 0 0 2.7252 5.3954 -2.2294 C 0 0 0 0 0 0 3.4933 4.4108 -2.2289 O 0 0 0 0 0 0 0.8281 2.2108 0.8310 C 0 0 0 0 0 0 1.6109 1.2429 0.6786 O 0 0 0 0 0 0 9.6421 3.5674 -0.1862 H 0 0 0 0 0 0 10.2494 5.1516 -0.6847 H 0 0 0 0 0 0 9.8110 4.8739 0.9982 H 0 0 0 0 0 0 8.7026 5.4501 -2.3095 H 0 0 0 0 0 0 7.0650 4.9232 -2.0863 H 0 0 0 0 0 0 8.9357 7.7093 -0.3606 H 0 0 0 0 0 0 8.2180 10.0852 -0.4616 H 0 0 0 0 0 0 5.7087 6.6250 -3.0058 H 0 0 0 0 0 0 8.1298 3.4654 2.0864 H 0 0 0 0 0 0 5.8104 2.8908 3.0788 H 0 0 0 0 0 0 3.2257 3.7645 -0.3575 H 0 0 0 0 0 0 1.3556 3.0623 -1.6899 H 0 0 0 0 0 0 -0.1565 3.7294 -1.1742 H 0 0 0 0 0 0 0.6341 5.4647 -2.4993 H 0 0 0 0 0 0 1.1407 6.0231 -0.9276 H 0 0 0 0 0 0 3.0427 6.5234 -2.6712 O 0 5 0 0 0 0 -0.3449 2.1092 1.2607 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01535499 > 24_S_23_30_26_25 > -11.906 > 6.82371e-05 > 1 > 24_S_23_30_26_25 > 24_S_23_30_26_25 > ZINC01535499-10 $$$$ ZINC01535500 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.8534 -7.7550 3.0916 C 0 0 0 0 0 0 1.4535 -6.5498 3.6479 N 0 0 0 0 0 0 2.4961 -6.6692 4.6672 C 0 0 0 0 0 0 2.0887 -6.3116 6.0924 C 0 0 0 0 0 0 0.7359 -6.3198 6.5025 C 0 0 0 0 0 0 0.3855 -5.9577 7.8177 C 0 0 0 0 0 0 1.3878 -5.5947 8.7379 C 0 0 0 0 0 0 2.7419 -5.6038 8.3430 C 0 0 0 0 0 0 3.0900 -5.9622 7.0230 C 0 0 0 0 0 0 3.7788 -5.2160 9.3480 C 0 0 0 0 0 0 4.9840 -5.2606 9.1077 O 0 0 0 0 0 0 3.2984 -4.8315 10.5386 N 0 0 0 0 0 0 3.9278 -4.5287 11.2627 H 0 0 0 0 0 0 1.9138 -4.8541 10.8637 N 0 0 0 0 0 0 1.0215 -5.2129 10.0521 N 0 0 0 0 0 0 0.8808 -5.2992 3.3510 C 0 0 0 0 0 0 -0.3211 -5.0474 2.7286 C 0 0 0 0 0 0 -0.6331 -3.6963 2.6014 N 0 0 0 0 0 0 0.3130 -2.8993 3.1157 C 0 0 0 0 0 0 1.6693 -3.7976 3.7928 S 0 0 0 0 0 0 0.3230 -1.4078 3.1650 C 0 0 0 0 0 0 1.2695 -0.7910 3.6597 O 0 0 0 0 0 0 -0.7732 -0.8432 2.6564 N 0 0 0 0 0 0 -1.1615 0.5582 2.6722 C 0 0 1 0 0 0 -0.5741 1.0997 3.4150 H 0 0 0 0 0 0 -0.9494 1.2065 1.2786 C 0 0 0 0 0 0 0.5081 1.1554 0.7547 C 0 0 0 0 0 0 0.7073 1.8411 -0.5993 C 0 0 0 0 0 0 0.2968 3.0157 -0.7301 O 0 0 0 0 0 0 -2.6273 0.5608 3.1432 C 0 0 0 0 0 0 -3.3250 -0.4358 2.8266 O 0 0 0 0 0 0 0.7055 -7.6487 2.0160 H 0 0 0 0 0 0 1.4852 -8.6286 3.2532 H 0 0 0 0 0 0 -0.1148 -7.9475 3.5552 H 0 0 0 0 0 0 2.8836 -7.6881 4.6800 H 0 0 0 0 0 0 3.3384 -6.0399 4.3754 H 0 0 0 0 0 0 -0.0431 -6.5796 5.8010 H 0 0 0 0 0 0 -0.6543 -5.9435 8.1102 H 0 0 0 0 0 0 4.1278 -5.9505 6.7211 H 0 0 0 0 0 0 -1.0289 -5.7692 2.3505 H 0 0 0 0 0 0 -1.5737 -1.4266 2.4333 H 0 0 0 0 0 0 -1.2735 2.2470 1.3268 H 0 0 0 0 0 0 -1.6066 0.7289 0.5513 H 0 0 0 0 0 0 0.8375 0.1218 0.6607 H 0 0 0 0 0 0 1.1750 1.6320 1.4714 H 0 0 0 0 0 0 1.3096 1.1928 -1.4852 O 0 5 0 0 0 0 -3.0139 1.4995 3.8728 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC01535500 > 24_S_23_30_26_25 > 34.66 > 8.35479e-05 > 1 > 24_S_23_30_26_25 > 24_S_23_30_26_25 > ZINC01535500-11 $$$$ ZINC01535500 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.1550 -8.2526 3.2901 C 0 0 0 0 0 0 1.9767 -7.0871 3.5798 N 0 0 0 0 0 0 2.6804 -7.0465 4.8585 C 0 0 0 0 0 0 1.8743 -6.3923 5.9697 C 0 0 0 0 0 0 0.9445 -7.1498 6.7094 C 0 0 0 0 0 0 0.1670 -6.5351 7.7111 C 0 0 0 0 0 0 0.2969 -5.1578 7.9881 C 0 0 0 0 0 0 1.2262 -4.4024 7.2368 C 0 0 0 0 0 0 2.0154 -5.0141 6.2391 C 0 0 0 0 0 0 1.3127 -3.0299 7.5477 C 0 0 0 0 0 0 2.2110 -2.2304 6.9056 O 0 0 0 0 0 0 0.5563 -2.4952 8.5301 N 0 0 0 0 0 0 1.7627 -1.6445 6.2543 H 0 0 0 0 0 0 -0.3039 -3.2658 9.2049 N 0 0 0 0 0 0 -0.4441 -4.5722 8.9542 N 0 0 0 0 0 0 1.5649 -5.8554 3.0596 C 0 0 0 0 0 0 0.2840 -5.3850 2.8850 C 0 0 0 0 0 0 0.2203 -4.0502 2.4916 N 0 0 0 0 0 0 1.4349 -3.4907 2.4013 C 0 0 0 0 0 0 2.7471 -4.6297 2.6735 S 0 0 0 0 0 0 1.7586 -2.0703 2.1056 C 0 0 0 0 0 0 2.8448 -1.7391 1.6238 O 0 0 0 0 0 0 0.7964 -1.2315 2.4928 N 0 0 0 0 0 0 1.0178 0.1427 2.9253 C 0 0 1 0 0 0 1.8398 0.6070 2.3784 H 0 0 0 0 0 0 -0.2956 0.9394 2.7223 C 0 0 0 0 0 0 -0.7155 1.0560 1.2351 C 0 0 0 0 0 0 -1.9872 1.8729 0.9968 C 0 0 0 0 0 0 -2.9497 1.7096 1.7787 O 0 0 0 0 0 0 1.3722 0.0843 4.4304 C 0 0 0 0 0 0 1.0172 -0.9306 5.0858 O 0 0 0 0 0 0 0.8504 -8.2593 2.2425 H 0 0 0 0 0 0 1.7076 -9.1724 3.4833 H 0 0 0 0 0 0 0.2570 -8.2541 3.9092 H 0 0 0 0 0 0 2.9540 -8.0570 5.1639 H 0 0 0 0 0 0 3.6212 -6.5073 4.7357 H 0 0 0 0 0 0 0.8182 -8.2012 6.5002 H 0 0 0 0 0 0 -0.5450 -7.1203 8.2726 H 0 0 0 0 0 0 2.7097 -4.4115 5.6706 H 0 0 0 0 0 0 -0.6394 -5.9124 3.0697 H 0 0 0 0 0 0 0.0401 -1.6716 2.9951 H 0 0 0 0 0 0 -0.1708 1.9430 3.1313 H 0 0 0 0 0 0 -1.1042 0.4864 3.2981 H 0 0 0 0 0 0 -0.8864 0.0678 0.8120 H 0 0 0 0 0 0 0.0945 1.5059 0.6621 H 0 0 0 0 0 0 -1.9984 2.6231 -0.0051 O 0 5 0 0 0 0 2.0570 1.0098 4.9101 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC01535500 > 24_S_23_30_26_25 > 14.4166 > 0.000118217 > 1 > 24_S_23_30_26_25 > 24_S_23_30_26_25 > ZINC01535500-12 $$$$ ZINC01536021 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.1349 -0.4135 -0.9500 C 0 0 0 0 0 0 -3.9600 -0.6557 -1.4708 N 0 0 0 0 0 0 -3.4245 0.6097 -1.6636 C 0 0 0 0 0 0 -2.2038 1.0917 -2.1926 C 0 0 0 0 0 0 -1.9856 2.4209 -2.2261 N 0 0 0 0 0 0 -2.9288 3.2552 -1.7705 C 0 0 0 0 0 0 -4.1291 2.9482 -1.2668 N 0 0 0 0 0 0 -4.3354 1.6046 -1.2193 C 0 0 0 0 0 0 -5.4277 0.9180 -0.7276 N 0 0 0 0 0 0 -6.7032 1.4912 -0.1859 C 0 0 2 0 0 0 -7.2628 1.7750 -1.0785 H 0 0 0 0 0 0 -6.4877 2.6525 0.8128 C 0 0 2 0 0 0 -5.4314 2.8927 0.9255 H 0 0 0 0 0 0 -7.0621 2.1109 2.1252 C 0 0 2 0 0 0 -6.4414 2.3987 2.9756 H 0 0 0 0 0 0 -7.0912 0.5901 1.9283 C 0 0 1 0 0 0 -7.9103 0.1369 2.4887 H 0 0 0 0 0 0 -7.3358 0.4691 0.5276 O 0 0 0 0 0 0 -5.7661 -0.0904 2.3415 C 0 0 0 0 0 0 -5.9057 -1.4959 2.2678 O 0 0 0 0 0 0 -8.3850 2.6096 2.3556 O 0 0 0 0 0 0 -7.2426 3.8010 0.4940 O 0 0 0 0 0 0 -2.5892 4.6525 -1.7717 C 0 0 0 0 0 0 -2.2870 5.8351 -1.7242 C 0 0 0 0 0 0 -1.9052 7.2524 -1.6084 C 0 0 0 0 0 0 -1.3247 7.6022 -0.2288 C 0 0 0 0 0 0 -0.9247 9.0795 -0.1083 C 0 0 0 0 0 0 -0.3457 9.4147 1.2756 C 0 0 0 0 0 0 0.0630 10.8951 1.4123 C 0 0 0 0 0 0 0.6438 11.2338 2.7885 C 0 0 0 0 0 0 0.7193 10.3260 3.6460 O 0 0 0 0 0 0 -1.2447 0.2826 -2.6541 N 0 0 0 0 0 0 -5.8255 -1.2077 -0.6904 H 0 0 0 0 0 0 -4.9155 0.2431 1.7483 H 0 0 0 0 0 0 -5.5320 0.1624 3.3765 H 0 0 0 0 0 0 -5.0687 -1.8970 2.4531 H 0 0 0 0 0 0 -8.7434 2.1805 3.1199 H 0 0 0 0 0 0 -8.0075 3.7013 1.0626 H 0 0 0 0 0 0 -1.1798 7.4676 -2.3932 H 0 0 0 0 0 0 -2.7918 7.8535 -1.8121 H 0 0 0 0 0 0 -2.0540 7.3665 0.5482 H 0 0 0 0 0 0 -0.4513 6.9795 -0.0275 H 0 0 0 0 0 0 -0.1887 9.3246 -0.8747 H 0 0 0 0 0 0 -1.7929 9.7118 -0.2973 H 0 0 0 0 0 0 -1.0754 9.1752 2.0506 H 0 0 0 0 0 0 0.5238 8.7868 1.4759 H 0 0 0 0 0 0 0.8109 11.1537 0.6638 H 0 0 0 0 0 0 -0.7960 11.5437 1.2459 H 0 0 0 0 0 0 -1.4055 -0.7132 -2.6309 H 0 0 0 0 0 0 -0.3878 0.6802 -3.0037 H 0 0 0 0 0 0 1.0062 12.4175 2.9542 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 3 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC01536021 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 11.8454 > 0.000117541 > 1 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC01536021-13 $$$$ ZINC01536102 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.8339 -6.2178 2.1060 C 0 0 0 0 0 0 -0.7632 -5.5497 0.7253 C 0 0 2 0 0 0 -1.6876 -4.9942 0.5613 H 0 0 0 0 0 0 -0.6304 -6.5883 -0.3858 C 0 0 0 0 0 0 0.6270 -7.1739 -0.6589 C 0 0 0 0 0 0 0.8422 -7.8575 -1.8698 C 0 0 0 0 0 0 -0.2038 -7.9742 -2.8109 C 0 0 0 0 0 0 -1.4979 -7.5315 -2.4668 C 0 0 0 0 0 0 -1.7114 -6.8377 -1.2588 C 0 0 0 0 0 0 0.0727 -8.4832 -4.1940 C 0 0 0 0 0 0 -0.7232 -9.2234 -4.7773 O 0 0 0 0 0 0 1.1813 -7.9716 -4.7319 N 0 0 0 0 0 0 1.8023 -8.3382 -5.9934 C 0 0 1 0 0 0 1.0652 -8.7218 -6.6998 H 0 0 0 0 0 0 2.5245 -7.0880 -6.5625 C 0 0 0 0 0 0 1.5941 -5.8891 -6.9030 C 0 0 0 0 0 0 1.7817 -4.6526 -6.0208 C 0 0 0 0 0 0 0.7750 -4.1282 -5.4989 O 0 0 0 0 0 0 2.8576 -9.4255 -5.7061 C 0 0 0 0 0 0 3.4182 -9.4155 -4.5830 O 0 0 0 0 0 0 0.3672 -4.5372 0.6040 C 0 0 0 0 0 0 1.3061 -4.1875 1.5500 C 0 0 0 0 0 0 2.2817 -3.4263 0.9305 N 0 0 0 0 0 0 3.1472 -3.1098 1.3404 H 0 0 0 0 0 0 1.9587 -3.2760 -0.3928 C 0 0 0 0 0 0 0.7398 -3.8563 -0.6025 C 0 0 0 0 0 0 0.1852 -3.7725 -1.9755 C 0 0 0 0 0 0 1.0781 -3.4252 -2.9142 N 0 0 0 0 0 0 2.3461 -2.9279 -2.5931 C 0 0 0 0 0 0 2.7821 -2.7468 -1.3723 N 0 0 0 0 0 0 3.0940 -2.6223 -3.7004 N 0 0 0 0 0 0 -1.0039 -3.9966 -2.2128 O 0 0 0 0 0 0 0.0769 -6.7781 2.3179 H 0 0 0 0 0 0 -0.9713 -5.4777 2.8937 H 0 0 0 0 0 0 -1.6704 -6.9147 2.1521 H 0 0 0 0 0 0 1.4659 -6.9933 -0.0035 H 0 0 0 0 0 0 1.8322 -8.2195 -2.1172 H 0 0 0 0 0 0 -2.2984 -7.6268 -3.1858 H 0 0 0 0 0 0 -2.6755 -6.3890 -1.0752 H 0 0 0 0 0 0 1.7823 -7.4396 -4.1263 H 0 0 0 0 0 0 3.3111 -6.7754 -5.8725 H 0 0 0 0 0 0 3.0507 -7.3835 -7.4703 H 0 0 0 0 0 0 1.7777 -5.5709 -7.9277 H 0 0 0 0 0 0 0.5486 -6.1948 -6.8640 H 0 0 0 0 0 0 1.4124 -4.4806 2.5831 H 0 0 0 0 0 0 4.0858 -2.5115 -3.6235 H 0 0 0 0 0 0 2.8945 -3.1356 -4.5862 H 0 0 0 0 0 0 0.8254 -3.5746 -3.9023 H 0 0 0 0 0 0 2.9294 -4.1766 -5.8788 O 0 5 0 0 0 0 3.1016 -10.2460 -6.6188 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 32 2 0 0 0 28 48 1 0 0 0 28 29 1 0 0 0 29 31 1 0 0 0 29 30 2 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC01536102 > 2_R_21_4_1_3 > 13_S_12_19_15_14 > -49.589 > 0.000119608 > 1 > 2_R_21_4_1_3 > 13_S_12_19_15_14 > 2_R_21_4_1_3 > 13_S_12_19_15_14 > ZINC01536102-14 $$$$ ZINC01536207 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.8339 2.6341 -4.6213 C 0 0 0 0 0 0 -1.8997 3.5259 -4.2904 C 0 0 0 0 0 0 -2.5732 3.1523 -3.1571 C 0 0 0 0 0 0 -2.1052 1.5448 -2.6676 S 0 0 0 0 0 0 -0.7235 1.5890 -3.7382 C 0 0 0 0 0 0 0.4621 0.6957 -3.5173 C 0 0 0 0 0 0 1.4781 1.5068 -2.7423 C 0 0 0 0 0 0 2.6086 2.1304 -3.2195 C 0 0 0 0 0 0 3.0276 3.0429 -2.2637 N 0 0 0 0 0 0 3.7509 3.7370 -2.3758 H 0 0 0 0 0 0 2.1831 2.9798 -1.1840 C 0 0 0 0 0 0 1.3145 1.9472 -1.3919 C 0 0 0 0 0 0 0.3352 1.6698 -0.3229 C 0 0 0 0 0 0 0.1574 2.6836 0.5324 N 0 0 0 0 0 0 1.0156 3.7868 0.5761 C 0 0 0 0 0 0 2.0959 3.9076 -0.1558 N 0 0 0 0 0 0 0.6023 4.7330 1.4788 N 0 0 0 0 0 0 -0.2831 0.6046 -0.2666 O 0 0 0 0 0 0 -3.5343 3.9091 -2.3247 C 0 0 0 0 0 0 -4.1222 4.8785 -2.8056 O 0 0 0 0 0 0 -3.5746 3.5812 -1.0274 N 0 0 0 0 0 0 -3.9311 4.4409 0.0931 C 0 0 1 0 0 0 -3.9779 5.4845 -0.2218 H 0 0 0 0 0 0 -5.2863 4.0191 0.7136 C 0 0 0 0 0 0 -6.4968 4.1674 -0.2392 C 0 0 0 0 0 0 -7.8479 3.9207 0.4368 C 0 0 0 0 0 0 -8.1016 4.5533 1.4865 O 0 0 0 0 0 0 -2.7432 4.2787 1.0599 C 0 0 0 0 0 0 -2.3683 3.1112 1.3193 O 0 0 0 0 0 0 -0.1230 2.8606 -5.4006 H 0 0 0 0 0 0 -2.0669 4.4604 -4.8044 H 0 0 0 0 0 0 0.8820 0.3612 -4.4653 H 0 0 0 0 0 0 0.1809 -0.1885 -2.9438 H 0 0 0 0 0 0 3.0819 2.0920 -4.1887 H 0 0 0 0 0 0 0.9899 5.6557 1.4406 H 0 0 0 0 0 0 -0.4238 4.8259 1.6205 H 0 0 0 0 0 0 -0.7193 2.6932 1.0700 H 0 0 0 0 0 0 -3.0017 2.8165 -0.6905 H 0 0 0 0 0 0 -5.2294 2.9887 1.0659 H 0 0 0 0 0 0 -5.4609 4.6247 1.6039 H 0 0 0 0 0 0 -6.5179 5.1735 -0.6551 H 0 0 0 0 0 0 -6.3953 3.4847 -1.0821 H 0 0 0 0 0 0 -8.6349 3.1260 -0.1254 O 0 5 0 0 0 0 -2.0737 5.2793 1.4012 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 37 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 M CHG 2 43 -1 44 -1 M END > ZINC01536207 > 22_S_21_28_24_23 > -33.4015 > 8.1584e-05 > 1 > 22_S_21_28_24_23 > 22_S_21_28_24_23 > ZINC01536207-15 $$$$ ZINC01536209 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.6587 -5.8414 3.0522 C 0 0 0 0 0 0 -1.0391 -6.3691 1.9843 C 0 0 0 0 0 0 -0.8981 -5.6763 0.6406 C 0 0 2 0 0 0 -1.8094 -5.1039 0.4608 H 0 0 0 0 0 0 -0.7266 -6.6791 -0.4979 C 0 0 0 0 0 0 0.5365 -7.2674 -0.7388 C 0 0 0 0 0 0 0.7947 -7.9157 -1.9607 C 0 0 0 0 0 0 -0.2137 -7.9948 -2.9456 C 0 0 0 0 0 0 -1.5168 -7.5502 -2.6404 C 0 0 0 0 0 0 -1.7731 -6.8913 -1.4213 C 0 0 0 0 0 0 0.1136 -8.4659 -4.3311 C 0 0 0 0 0 0 -0.6634 -9.1833 -4.9661 O 0 0 0 0 0 0 1.2459 -7.9479 -4.8099 N 0 0 0 0 0 0 1.9142 -8.2842 -6.0555 C 0 0 1 0 0 0 1.2036 -8.6438 -6.8006 H 0 0 0 0 0 0 2.6649 -7.0237 -6.5617 C 0 0 0 0 0 0 1.7549 -5.8097 -6.9039 C 0 0 0 0 0 0 1.9139 -4.6003 -5.9796 C 0 0 0 0 0 0 0.8905 -4.0864 -5.4803 O 0 0 0 0 0 0 2.9514 -9.3858 -5.7567 C 0 0 0 0 0 0 3.4658 -9.4112 -4.6119 O 0 0 0 0 0 0 0.2443 -4.6701 0.5885 C 0 0 0 0 0 0 1.1509 -4.3576 1.5780 C 0 0 0 0 0 0 2.1544 -3.5865 1.0189 N 0 0 0 0 0 0 3.0063 -3.2904 1.4704 H 0 0 0 0 0 0 1.8814 -3.3931 -0.3101 C 0 0 0 0 0 0 0.6666 -3.9559 -0.5823 C 0 0 0 0 0 0 0.1643 -3.8253 -1.9717 C 0 0 0 0 0 0 1.0946 -3.4585 -2.8657 N 0 0 0 0 0 0 2.3533 -2.9817 -2.4827 C 0 0 0 0 0 0 2.7447 -2.8413 -1.2416 N 0 0 0 0 0 0 3.1443 -2.6486 -3.5513 N 0 0 0 0 0 0 -1.0169 -4.0303 -2.2602 O 0 0 0 0 0 0 -2.1053 -4.8590 3.0010 H 0 0 0 0 0 0 -1.7239 -6.3830 3.9833 H 0 0 0 0 0 0 -0.5909 -7.3496 2.0546 H 0 0 0 0 0 0 1.3501 -7.1139 -0.0456 H 0 0 0 0 0 0 1.7910 -8.2789 -2.1797 H 0 0 0 0 0 0 -2.2887 -7.6165 -3.3932 H 0 0 0 0 0 0 -2.7402 -6.4398 -1.2618 H 0 0 0 0 0 0 1.8259 -7.4376 -4.1663 H 0 0 0 0 0 0 3.4261 -6.7354 -5.8337 H 0 0 0 0 0 0 3.2238 -7.2976 -7.4566 H 0 0 0 0 0 0 1.9808 -5.4634 -7.9110 H 0 0 0 0 0 0 0.7070 -6.1097 -6.9153 H 0 0 0 0 0 0 1.2134 -4.6839 2.6049 H 0 0 0 0 0 0 4.1333 -2.5482 -3.4337 H 0 0 0 0 0 0 2.9755 -3.1335 -4.4592 H 0 0 0 0 0 0 0.8786 -3.5769 -3.8665 H 0 0 0 0 0 0 3.0573 -4.1343 -5.7815 O 0 5 0 0 0 0 3.2282 -10.1817 -6.6817 O 0 5 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 33 2 0 0 0 29 49 1 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 30 31 2 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01536209 > 3_R_22_5_2_4 > 14_S_13_20_16_15 > -41.6568 > 0.000165263 > 1 > 3_R_22_5_2_4 > 14_S_13_20_16_15 > 3_R_22_5_2_4 > 14_S_13_20_16_15 > ZINC01536209-16 $$$$ ZINC01536210 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.9196 -0.0778 1.1127 C 0 0 0 0 0 0 1.0731 1.3162 0.9893 C 0 0 0 0 0 0 1.9770 1.8596 0.0495 C 0 0 0 0 0 0 2.8110 0.9895 -0.6905 C 0 0 0 0 0 0 2.6419 -0.4045 -0.5764 C 0 0 0 0 0 0 1.6484 -0.9424 0.2705 C 0 0 0 0 0 0 1.2276 -2.3979 0.1130 C 0 0 0 0 0 0 0.7581 -2.6185 -1.3102 C 0 0 0 0 0 0 1.2775 -3.4817 -2.2479 C 0 0 0 0 0 0 0.7384 -3.1494 -3.4800 N 0 0 0 0 0 0 1.0042 -3.5333 -4.3740 H 0 0 0 0 0 0 -0.1280 -2.0975 -3.3220 C 0 0 0 0 0 0 -0.2245 -1.8267 -1.9872 C 0 0 0 0 0 0 -1.1451 -0.7383 -1.5891 C 0 0 0 0 0 0 -1.4798 0.0895 -2.5870 N 0 0 0 0 0 0 -1.2688 -0.2415 -3.9302 C 0 0 0 0 0 0 -0.6973 -1.3473 -4.3390 N 0 0 0 0 0 0 -1.7534 0.7083 -4.7910 N 0 0 0 0 0 0 -1.5577 -0.6224 -0.4335 O 0 0 0 0 0 0 3.7274 1.4593 -1.5738 F 0 0 0 0 0 0 1.9924 3.3417 -0.1780 C 0 0 0 0 0 0 3.0469 3.9826 -0.1773 O 0 0 0 0 0 0 0.7836 3.8636 -0.4172 N 0 0 0 0 0 0 0.4454 5.2790 -0.4536 C 0 0 1 0 0 0 1.1919 5.8236 -1.0324 H 0 0 0 0 0 0 -0.9573 5.4318 -1.0958 C 0 0 0 0 0 0 -1.0732 4.9874 -2.5800 C 0 0 0 0 0 0 -1.5120 3.5428 -2.8369 C 0 0 0 0 0 0 -1.8091 3.2352 -4.0133 O 0 0 0 0 0 0 0.4054 5.8678 0.9748 C 0 0 0 0 0 0 0.1411 5.1014 1.9319 O 0 0 0 0 0 0 0.1378 -0.4603 1.7526 H 0 0 0 0 0 0 0.4408 1.9829 1.5627 H 0 0 0 0 0 0 3.2046 -1.0511 -1.2313 H 0 0 0 0 0 0 2.0671 -3.0529 0.3443 H 0 0 0 0 0 0 0.4153 -2.6388 0.7995 H 0 0 0 0 0 0 2.0454 -4.2359 -2.1669 H 0 0 0 0 0 0 -1.4729 0.7265 -5.7513 H 0 0 0 0 0 0 -1.8638 1.6887 -4.4447 H 0 0 0 0 0 0 -1.8035 1.0289 -2.3243 H 0 0 0 0 0 0 -0.0151 3.2420 -0.4823 H 0 0 0 0 0 0 -1.6988 4.9104 -0.4876 H 0 0 0 0 0 0 -1.2350 6.4845 -1.0379 H 0 0 0 0 0 0 -1.8127 5.6175 -3.0720 H 0 0 0 0 0 0 -0.1316 5.1609 -3.0991 H 0 0 0 0 0 0 -1.5620 2.7227 -1.8963 O 0 5 0 0 0 0 0.6014 7.0999 1.0856 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 40 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC01536210 > 24_S_23_30_26_25 > -39.6192 > 0.000113964 > 1 > 24_S_23_30_26_25 > 24_S_23_30_26_25 > ZINC01536210-17 $$$$ ZINC01536211 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.2016 -4.9505 3.2954 C 0 0 0 0 0 0 -0.7304 -5.4457 2.2836 C 0 0 0 0 0 0 -0.1741 -6.0349 1.0523 C 0 0 0 0 0 0 -0.3476 -5.1689 -0.2167 C 0 0 2 0 0 0 -1.4024 -4.8998 -0.2821 H 0 0 0 0 0 0 -0.0304 -5.9346 -1.5003 C 0 0 0 0 0 0 1.0711 -6.8171 -1.5808 C 0 0 0 0 0 0 1.3551 -7.4998 -2.7798 C 0 0 0 0 0 0 0.5382 -7.3201 -3.9195 C 0 0 0 0 0 0 -0.5544 -6.4297 -3.8406 C 0 0 0 0 0 0 -0.8380 -5.7445 -2.6421 C 0 0 0 0 0 0 0.8472 -8.0195 -5.2169 C 0 0 0 0 0 0 0.4854 -7.5333 -6.2902 O 0 0 0 0 0 0 1.4561 -9.1985 -5.0952 N 0 0 0 0 0 0 1.7577 -10.1858 -6.1159 C 0 0 1 0 0 0 1.1188 -10.0347 -6.9870 H 0 0 0 0 0 0 3.2480 -10.1092 -6.5383 C 0 0 0 0 0 0 3.6585 -8.7852 -7.2268 C 0 0 0 0 0 0 5.1187 -8.7622 -7.6837 C 0 0 0 0 0 0 6.0039 -8.9280 -6.8149 O 0 0 0 0 0 0 1.3634 -11.5260 -5.4692 C 0 0 0 0 0 0 1.4245 -11.5884 -4.2139 O 0 0 0 0 0 0 0.4493 -3.8782 -0.1441 C 0 0 0 0 0 0 1.7972 -3.7364 -0.3831 C 0 0 0 0 0 0 2.1346 -2.4071 -0.2289 N 0 0 0 0 0 0 3.0550 -2.0175 -0.3749 H 0 0 0 0 0 0 1.0110 -1.6993 0.1099 C 0 0 0 0 0 0 -0.0447 -2.5701 0.1707 C 0 0 0 0 0 0 -1.3648 -1.9987 0.5125 C 0 0 0 0 0 0 -1.3812 -0.6698 0.7047 N 0 0 0 0 0 0 -0.2293 0.1195 0.6072 C 0 0 0 0 0 0 0.9575 -0.3341 0.3328 N 0 0 0 0 0 0 -0.4674 1.4545 0.8376 N 0 0 0 0 0 0 -2.3912 -2.6682 0.6209 O 0 0 0 0 0 0 -1.6220 -4.5073 4.1686 H 0 0 0 0 0 0 -0.6811 -6.9900 0.9121 H 0 0 0 0 0 0 0.8770 -6.2548 1.2364 H 0 0 0 0 0 0 1.7189 -6.9724 -0.7323 H 0 0 0 0 0 0 2.2113 -8.1592 -2.8255 H 0 0 0 0 0 0 -1.1722 -6.2725 -4.7133 H 0 0 0 0 0 0 -1.6749 -5.0633 -2.6079 H 0 0 0 0 0 0 1.5157 -9.6537 -4.1896 H 0 0 0 0 0 0 3.8843 -10.2775 -5.6685 H 0 0 0 0 0 0 3.4588 -10.9350 -7.2187 H 0 0 0 0 0 0 3.0166 -8.6015 -8.0877 H 0 0 0 0 0 0 3.5179 -7.9464 -6.5475 H 0 0 0 0 0 0 2.5392 -4.4686 -0.6708 H 0 0 0 0 0 0 0.2880 2.1192 0.7673 H 0 0 0 0 0 0 -1.3644 1.8779 1.0026 H 0 0 0 0 0 0 -2.2739 -0.2721 0.9257 H 0 0 0 0 0 0 5.3394 -8.5386 -8.8955 O 0 5 0 0 0 0 0.9457 -12.4414 -6.2105 O 0 5 0 0 0 0 1 2 3 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 34 2 0 0 0 30 50 1 0 0 0 30 31 1 0 0 0 31 33 1 0 0 0 31 32 2 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01536211 > 4_R_23_6_3_5 > 15_S_14_21_17_16 > -17.7497 > 7.9501e-05 > 1 > 4_R_23_6_3_5 > 15_S_14_21_17_16 > 4_R_23_6_3_5 > 15_S_14_21_17_16 > ZINC01536211-18 $$$$ ZINC01536211 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.8528 -4.9471 3.2062 C 0 0 0 0 0 0 -0.4759 -5.4212 2.1459 C 0 0 0 0 0 0 -0.0091 -5.9808 0.8653 C 0 0 0 0 0 0 -0.3778 -5.1577 -0.3917 C 0 0 2 0 0 0 -1.4548 -4.9900 -0.3609 H 0 0 0 0 0 0 -0.1375 -5.9246 -1.6901 C 0 0 0 0 0 0 0.9515 -6.8152 -1.8332 C 0 0 0 0 0 0 1.1797 -7.4735 -3.0562 C 0 0 0 0 0 0 0.3187 -7.2631 -4.1569 C 0 0 0 0 0 0 -0.7658 -6.3714 -4.0145 C 0 0 0 0 0 0 -0.9935 -5.7089 -2.7918 C 0 0 0 0 0 0 0.5834 -7.9243 -5.4827 C 0 0 0 0 0 0 0.2024 -7.3995 -6.5307 O 0 0 0 0 0 0 1.1921 -9.1066 -5.4105 N 0 0 0 0 0 0 1.5334 -10.0351 -6.4715 C 0 0 1 0 0 0 0.9241 -9.8407 -7.3551 H 0 0 0 0 0 0 3.0378 -9.9215 -6.8314 C 0 0 0 0 0 0 3.4683 -8.5482 -7.4000 C 0 0 0 0 0 0 4.9682 -8.4595 -7.6802 C 0 0 0 0 0 0 5.3415 -8.5681 -8.8696 O 0 0 0 0 0 0 1.1326 -11.4101 -5.9082 C 0 0 0 0 0 0 1.1785 -11.5431 -4.6578 O 0 0 0 0 0 0 0.3305 -3.8237 -0.4343 C 0 0 0 0 0 0 1.5633 -3.5933 -1.0017 C 0 0 0 0 0 0 1.8875 -2.2535 -0.8689 N 0 0 0 0 0 0 2.7306 -1.8358 -1.2303 H 0 0 0 0 0 0 0.8787 -1.5794 -0.2234 C 0 0 0 0 0 0 -0.1216 -2.5440 0.0633 C 0 0 0 0 0 0 -1.2531 -2.0177 0.7256 C 0 0 0 0 0 0 -1.2992 -0.7052 1.0304 N 0 0 0 0 0 0 -0.2721 0.0584 0.6950 C 0 0 0 0 0 0 0.8519 -0.2541 0.0727 N 0 0 0 0 0 0 -0.3935 1.3663 1.0329 N 0 0 0 0 0 0 -2.3008 -2.8167 1.0708 O 0 0 0 0 0 0 -1.1799 -4.5194 4.1277 H 0 0 0 0 0 0 -0.4476 -6.9769 0.7905 H 0 0 0 0 0 0 1.0698 -6.1141 0.9437 H 0 0 0 0 0 0 1.6401 -6.9937 -1.0223 H 0 0 0 0 0 0 2.0319 -8.1332 -3.1533 H 0 0 0 0 0 0 -1.4156 -6.1910 -4.8592 H 0 0 0 0 0 0 -1.8203 -5.0191 -2.7136 H 0 0 0 0 0 0 1.2599 -9.5981 -4.5251 H 0 0 0 0 0 0 3.6402 -10.1506 -5.9511 H 0 0 0 0 0 0 3.2819 -10.6932 -7.5624 H 0 0 0 0 0 0 2.9218 -8.3352 -8.3180 H 0 0 0 0 0 0 3.2250 -7.7514 -6.6997 H 0 0 0 0 0 0 2.2250 -4.2866 -1.5095 H 0 0 0 0 0 0 0.2174 2.0007 0.5477 H 0 0 0 0 0 0 -1.3279 1.6709 1.2475 H 0 0 0 0 0 0 -2.0601 -3.7218 0.9516 H 0 0 0 0 0 0 5.7245 -8.2454 -6.7061 O 0 5 0 0 0 0 0.7255 -12.2815 -6.7058 O 0 5 0 0 0 0 1 2 3 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 33 1 0 0 0 31 32 2 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 34 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01536211 > 4_R_23_6_3_5 > 15_S_14_21_17_16 > -104.598 > 0.000110182 > 1 > 4_R_23_6_3_5 > 15_S_14_21_17_16 > 4_R_23_6_3_5 > 15_S_14_21_17_16 > ZINC01536211-19 $$$$ ZINC01536213 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.3717 1.7081 -1.1088 C 0 0 0 0 0 0 -1.4122 1.9685 0.0698 C 0 0 0 0 0 0 -1.9297 1.1729 1.2850 C 0 0 0 0 0 0 -1.3027 3.4550 0.4663 C 0 0 0 0 0 0 -0.2758 3.8384 1.3636 C 0 0 0 0 0 0 0.1428 5.1778 1.4464 C 0 0 0 0 0 0 -0.4824 6.1613 0.6528 C 0 0 0 0 0 0 -1.6373 5.8206 -0.0808 C 0 0 0 0 0 0 -2.0489 4.4745 -0.1744 C 0 0 0 0 0 0 0.1248 7.5265 0.5159 C 0 0 0 0 0 0 -0.5768 8.5375 0.4596 O 0 0 0 0 0 0 1.4508 7.4997 0.3603 N 0 0 0 0 0 0 2.3030 8.5393 -0.1938 C 0 0 1 0 0 0 1.7675 9.4808 -0.3243 H 0 0 0 0 0 0 3.5386 8.7175 0.7238 C 0 0 0 0 0 0 3.1968 9.2463 2.1377 C 0 0 0 0 0 0 4.4172 9.4197 3.0444 C 0 0 0 0 0 0 5.2675 8.5022 3.0667 O 0 0 0 0 0 0 2.7519 7.9979 -1.5662 C 0 0 0 0 0 0 3.0055 6.7680 -1.6518 O 0 0 0 0 0 0 -0.0054 1.5114 -0.3319 C 0 0 0 0 0 0 0.6876 0.4113 0.1270 C 0 0 0 0 0 0 2.0159 0.5512 -0.2336 N 0 0 0 0 0 0 2.7834 -0.0319 0.0655 H 0 0 0 0 0 0 2.1644 1.7124 -0.9446 C 0 0 0 0 0 0 0.9232 2.2505 -1.1461 C 0 0 0 0 0 0 0.8691 3.4940 -1.9571 C 0 0 0 0 0 0 2.0402 4.1324 -2.0690 N 0 0 0 0 0 0 3.2507 3.5408 -1.7071 C 0 0 0 0 0 0 3.3718 2.3177 -1.2594 N 0 0 0 0 0 0 4.2963 4.4071 -1.8849 N 0 0 0 0 0 0 -0.1659 3.9082 -2.4811 O 0 0 0 0 0 0 -2.3858 0.6510 -1.3727 H 0 0 0 0 0 0 -3.3935 2.0003 -0.8683 H 0 0 0 0 0 0 -2.0698 2.2539 -2.0022 H 0 0 0 0 0 0 -1.2615 1.2686 2.1410 H 0 0 0 0 0 0 -2.9095 1.5353 1.5964 H 0 0 0 0 0 0 -2.0269 0.1117 1.0576 H 0 0 0 0 0 0 0.3058 3.0868 1.8766 H 0 0 0 0 0 0 1.0093 5.4317 2.0416 H 0 0 0 0 0 0 -2.1298 6.5780 -0.6736 H 0 0 0 0 0 0 -2.8457 4.2395 -0.8613 H 0 0 0 0 0 0 1.8695 6.5923 0.2204 H 0 0 0 0 0 0 4.0792 7.7733 0.8097 H 0 0 0 0 0 0 4.2350 9.4116 0.2519 H 0 0 0 0 0 0 2.6810 10.2026 2.0583 H 0 0 0 0 0 0 2.5153 8.5638 2.6426 H 0 0 0 0 0 0 0.3804 -0.4012 0.7673 H 0 0 0 0 0 0 4.0332 5.4112 -1.8916 H 0 0 0 0 0 0 5.1643 4.2753 -1.3990 H 0 0 0 0 0 0 2.0449 5.0982 -2.3854 H 0 0 0 0 0 0 4.4668 10.4594 3.7389 O 0 5 0 0 0 0 2.8025 8.7864 -2.5313 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 32 2 0 0 0 28 51 1 0 0 0 28 29 1 0 0 0 29 31 1 0 0 0 29 30 2 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01536213 > 13_S_12_19_15_14 > -44.1575 > 4.15407e-05 > 1 > 13_S_12_19_15_14 > 13_S_12_19_15_14 > ZINC01536213-20 $$$$ ZINC01537839 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.0255 1.2643 0.2135 C 0 0 0 0 0 0 1.2470 1.7100 0.7547 C 0 0 0 0 0 0 2.3893 0.8885 0.6880 C 0 0 0 0 0 0 2.3131 -0.3825 0.0808 C 0 0 0 0 0 0 1.0890 -0.8250 -0.4627 C 0 0 0 0 0 0 -0.0529 -0.0031 -0.3957 C 0 0 0 0 0 0 3.5432 -1.2663 0.0047 C 0 0 0 0 0 0 4.3424 -1.0300 -1.2837 C 0 0 0 0 0 0 5.5845 -1.8938 -1.3464 C 0 0 0 0 0 0 5.8266 -2.7994 -2.3055 C 0 0 0 0 0 0 6.9544 -3.5927 -2.3698 N 0 0 0 0 0 0 7.1866 -4.4527 -3.4521 N 0 0 0 0 0 0 8.3549 -5.1805 -3.4618 C 0 0 0 0 0 0 9.3941 -4.6795 -2.7751 N 0 0 0 0 0 0 10.5603 -5.3586 -2.7566 C 0 0 0 0 0 0 10.6466 -6.5867 -3.4547 C 0 0 0 0 0 0 9.4643 -6.9929 -4.1271 C 0 0 0 0 0 0 8.2846 -6.3137 -4.1581 N 0 0 0 0 0 0 9.7662 -8.2014 -4.7167 N 0 0 0 0 0 0 11.0926 -8.4268 -4.4088 C 0 0 0 0 0 0 11.6534 -7.5226 -3.6475 N 0 0 0 0 0 0 8.8455 -9.0188 -5.5601 C 0 0 2 0 0 0 8.5911 -8.3714 -6.4017 H 0 0 0 0 0 0 7.6290 -9.4871 -4.7385 C 0 0 2 0 0 0 7.5218 -8.9352 -3.8039 H 0 0 0 0 0 0 7.9221 -10.9616 -4.4977 C 0 0 2 0 0 0 8.5022 -11.0697 -3.5792 H 0 0 0 0 0 0 8.7822 -11.3325 -5.7131 C 0 0 1 0 0 0 8.1406 -11.5055 -6.5799 H 0 0 0 0 0 0 9.5567 -10.1612 -5.9373 O 0 0 0 0 0 0 9.7313 -12.5177 -5.4674 C 0 0 0 0 0 0 10.1997 -13.0241 -6.7008 O 0 0 0 0 0 0 6.6993 -11.6979 -4.4196 O 0 0 0 0 0 0 6.4187 -9.4120 -5.4626 O 0 0 0 0 0 0 11.5908 -4.8415 -2.0767 N 0 0 0 0 0 0 -0.8502 1.8948 0.2639 H 0 0 0 0 0 0 1.3087 2.6830 1.2200 H 0 0 0 0 0 0 3.3241 1.2379 1.1018 H 0 0 0 0 0 0 1.0236 -1.7948 -0.9347 H 0 0 0 0 0 0 -0.9886 -0.3450 -0.8135 H 0 0 0 0 0 0 4.1705 -1.0791 0.8773 H 0 0 0 0 0 0 3.2371 -2.3116 0.0679 H 0 0 0 0 0 0 3.7133 -1.2262 -2.1531 H 0 0 0 0 0 0 4.6477 0.0149 -1.3480 H 0 0 0 0 0 0 6.3043 -1.7474 -0.5540 H 0 0 0 0 0 0 5.1215 -2.9653 -3.1088 H 0 0 0 0 0 0 7.7490 -3.4382 -1.7576 H 0 0 0 0 0 0 6.4000 -4.9161 -3.8853 H 0 0 0 0 0 0 11.6366 -9.2907 -4.7695 H 0 0 0 0 0 0 10.5679 -12.2229 -4.8322 H 0 0 0 0 0 0 9.2035 -13.3234 -4.9559 H 0 0 0 0 0 0 10.8647 -13.6775 -6.5420 H 0 0 0 0 0 0 6.8941 -12.6199 -4.3296 H 0 0 0 0 0 0 5.9833 -10.2290 -5.2247 H 0 0 0 0 0 0 11.5004 -3.9416 -1.6340 H 0 0 0 0 0 0 12.4650 -5.3471 -2.0808 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 34 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC01537839 > 22_S_30_19_24_23 > 24_S_34_22_26_25 > 26_S_33_24_28_27 > 28_S_30_26_31_29 > 17.906 > 0.000121795 > 1 > 22_S_30_19_24_23 > 24_S_34_22_26_25 > 26_S_33_24_28_27 > 28_S_30_26_31_29 > 22_S_30_19_24_23 > 24_S_34_22_26_25 > 26_S_33_24_28_27 > 28_S_30_26_31_29 > ZINC01537839-21 $$$$ ZINC01540998 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.4904 4.0836 -0.1463 C 0 0 0 0 0 0 1.3029 3.3381 -0.2887 C 0 0 0 0 0 0 1.3328 1.9260 -0.2726 C 0 0 0 0 0 0 2.5779 1.2697 -0.1310 C 0 0 0 0 0 0 3.7660 2.0129 0.0131 C 0 0 0 0 0 0 3.7263 3.4225 0.0063 C 0 0 0 0 0 0 5.0032 4.2241 0.1643 C 0 0 0 0 0 0 5.2202 4.6854 1.6114 C 0 0 0 0 0 0 6.5072 5.4558 1.7747 C 0 0 0 0 0 0 7.6841 4.9737 2.2964 C 0 0 0 0 0 0 8.6216 5.9880 2.2631 N 0 0 0 0 0 0 9.5776 5.9174 2.5803 H 0 0 0 0 0 0 8.0478 7.1106 1.7236 C 0 0 0 0 0 0 6.7468 6.8199 1.4124 C 0 0 0 0 0 0 5.9412 7.9035 0.8102 C 0 0 0 0 0 0 4.7618 7.7727 0.4894 O 0 0 0 0 0 0 6.5897 9.0650 0.6292 N 0 0 0 0 0 0 6.0506 9.8037 0.2182 H 0 0 0 0 0 0 7.9311 9.2426 0.9883 C 0 0 0 0 0 0 8.6818 8.3254 1.5254 N 0 0 0 0 0 0 8.3992 10.5070 0.7166 N 0 0 0 0 0 0 0.0572 1.1451 -0.4476 C 0 0 0 0 0 0 -0.9028 1.6415 -1.0402 O 0 0 0 0 0 0 0.0386 -0.0499 0.1417 N 0 0 0 0 0 0 -1.0697 -0.9719 0.3131 C 0 0 1 0 0 0 -2.0186 -0.4443 0.2086 H 0 0 0 0 0 0 -0.9953 -2.1279 -0.7179 C 0 0 0 0 0 0 -1.1609 -1.6902 -2.1933 C 0 0 0 0 0 0 -1.1583 -2.8577 -3.1829 C 0 0 0 0 0 0 -0.1789 -3.6365 -3.1651 O 0 0 0 0 0 0 -0.9470 -1.4354 1.7761 C 0 0 0 0 0 0 0.2061 -1.4212 2.2798 O 0 0 0 0 0 0 2.4479 5.1631 -0.1538 H 0 0 0 0 0 0 0.3565 3.8456 -0.4100 H 0 0 0 0 0 0 2.6241 0.1890 -0.1350 H 0 0 0 0 0 0 4.7037 1.4898 0.1272 H 0 0 0 0 0 0 5.8494 3.6209 -0.1658 H 0 0 0 0 0 0 4.9619 5.0865 -0.5018 H 0 0 0 0 0 0 4.3881 5.3137 1.9317 H 0 0 0 0 0 0 5.2319 3.8225 2.2783 H 0 0 0 0 0 0 7.9341 3.9963 2.6850 H 0 0 0 0 0 0 9.3545 10.7520 0.9271 H 0 0 0 0 0 0 7.8747 11.2541 0.2936 H 0 0 0 0 0 0 0.7628 -0.3038 0.8069 H 0 0 0 0 0 0 -0.0515 -2.6624 -0.6020 H 0 0 0 0 0 0 -1.7733 -2.8546 -0.4813 H 0 0 0 0 0 0 -2.0894 -1.1322 -2.3106 H 0 0 0 0 0 0 -0.3542 -1.0184 -2.4808 H 0 0 0 0 0 0 -2.1211 -2.9391 -3.9788 O 0 5 0 0 0 0 -1.9927 -1.7294 2.3942 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 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 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC01540998 > 25_S_24_31_27_26 > -17.4609 > 7.29003e-05 > 1 > 25_S_24_31_27_26 > 25_S_24_31_27_26 > ZINC01540998-22 $$$$ ZINC01541000 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.4471 10.6279 0.7780 C 0 0 0 0 0 0 7.9284 9.2326 1.0545 C 0 0 0 0 0 0 8.6847 8.3089 1.5779 N 0 0 0 0 0 0 8.0376 7.0967 1.7545 C 0 0 0 0 0 0 6.7326 6.8219 1.4367 C 0 0 0 0 0 0 6.4817 5.4543 1.7785 C 0 0 0 0 0 0 7.6538 4.9539 2.2938 C 0 0 0 0 0 0 8.6003 5.9601 2.2771 N 0 0 0 0 0 0 9.5550 5.8740 2.5950 H 0 0 0 0 0 0 5.1891 4.6958 1.6044 C 0 0 0 0 0 0 4.9717 4.2499 0.1527 C 0 0 0 0 0 0 3.6991 3.4427 -0.0099 C 0 0 0 0 0 0 2.4601 4.0971 -0.1663 C 0 0 0 0 0 0 1.2769 3.3449 -0.3095 C 0 0 0 0 0 0 1.3145 1.9331 -0.2899 C 0 0 0 0 0 0 2.5627 1.2836 -0.1455 C 0 0 0 0 0 0 3.7464 2.0334 -0.0009 C 0 0 0 0 0 0 0.0436 1.1443 -0.4632 C 0 0 0 0 0 0 -0.9167 1.6304 -1.0637 O 0 0 0 0 0 0 0.0298 -0.0455 0.1366 N 0 0 0 0 0 0 -1.0732 -0.9729 0.3120 C 0 0 1 0 0 0 -2.0253 -0.4537 0.1937 H 0 0 0 0 0 0 -0.9820 -2.1415 -0.7032 C 0 0 0 0 0 0 -1.1371 -1.7238 -2.1855 C 0 0 0 0 0 0 -1.1096 -2.9038 -3.1596 C 0 0 0 0 0 0 -0.1109 -3.6574 -3.1355 O 0 0 0 0 0 0 -0.9572 -1.4171 1.7816 C 0 0 0 0 0 0 0.1926 -1.3899 2.2923 O 0 0 0 0 0 0 5.9314 7.9208 0.8489 C 0 0 0 0 0 0 6.5849 9.0805 0.6871 N 0 0 0 0 0 0 4.7531 7.8007 0.5248 O 0 0 0 0 0 0 8.7912 11.0857 1.7056 H 0 0 0 0 0 0 9.2904 10.5795 0.0888 H 0 0 0 0 0 0 7.6839 11.2720 0.3405 H 0 0 0 0 0 0 7.8939 3.9682 2.6678 H 0 0 0 0 0 0 4.3601 5.3256 1.9298 H 0 0 0 0 0 0 5.1941 3.8259 2.2624 H 0 0 0 0 0 0 5.8196 3.6535 -0.1855 H 0 0 0 0 0 0 4.9254 5.1193 -0.5041 H 0 0 0 0 0 0 2.4115 5.1763 -0.1753 H 0 0 0 0 0 0 0.3278 3.8468 -0.4331 H 0 0 0 0 0 0 2.6144 0.2031 -0.1472 H 0 0 0 0 0 0 4.6865 1.5154 0.1162 H 0 0 0 0 0 0 0.7526 -0.2882 0.8075 H 0 0 0 0 0 0 -0.0357 -2.6679 -0.5721 H 0 0 0 0 0 0 -1.7572 -2.8703 -0.4642 H 0 0 0 0 0 0 -2.0706 -1.1783 -2.3197 H 0 0 0 0 0 0 -0.3351 -1.0464 -2.4730 H 0 0 0 0 0 0 6.0658 9.8419 0.2872 H 0 0 0 0 0 0 -2.0734 -3.0197 -3.9501 O 0 5 0 0 0 0 -2.0051 -1.7094 2.3966 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 29 30 1 0 0 0 29 31 2 0 0 0 30 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01541000 > 21_S_20_27_23_22 > -1.44162 > 7.52912e-05 > 1 > 21_S_20_27_23_22 > 21_S_20_27_23_22 > ZINC01541000-23 $$$$ ZINC01541001 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.3792 6.7270 0.2001 C 0 0 0 0 0 0 3.0322 6.3684 -0.1048 C 0 0 0 0 0 0 2.4759 5.5199 0.8157 C 0 0 0 0 0 0 3.6071 5.1626 2.1024 S 0 0 0 0 0 0 4.8393 6.1536 1.3581 C 0 0 0 0 0 0 6.1849 6.3038 1.9850 C 0 0 0 0 0 0 6.2008 7.3228 3.1312 C 0 0 0 0 0 0 7.5589 7.4262 3.7794 C 0 0 0 0 0 0 7.9406 6.8316 4.9584 C 0 0 0 0 0 0 9.2604 7.1581 5.2021 N 0 0 0 0 0 0 9.8038 6.8513 5.9960 H 0 0 0 0 0 0 9.7197 7.9552 4.1850 C 0 0 0 0 0 0 8.6992 8.1414 3.2913 C 0 0 0 0 0 0 8.9886 8.9739 2.1043 C 0 0 0 0 0 0 10.2409 9.4529 2.0337 N 0 0 0 0 0 0 11.2041 9.1906 3.0153 C 0 0 0 0 0 0 10.9995 8.4731 4.0809 N 0 0 0 0 0 0 12.4201 9.7754 2.7482 N 0 0 0 0 0 0 8.1593 9.2226 1.2310 O 0 0 0 0 0 0 1.1159 4.9402 0.8680 C 0 0 0 0 0 0 0.2153 5.4519 0.2014 O 0 0 0 0 0 0 0.9544 3.8575 1.6309 N 0 0 0 0 0 0 -0.2682 3.1565 1.9843 C 0 0 1 0 0 0 -1.1299 3.8084 1.8352 H 0 0 0 0 0 0 -0.4355 1.8672 1.1378 C 0 0 0 0 0 0 -0.6218 2.1097 -0.3808 C 0 0 0 0 0 0 -0.8927 0.8392 -1.1927 C 0 0 0 0 0 0 -0.2310 -0.1885 -0.9241 O 0 0 0 0 0 0 -0.1345 2.8961 3.4976 C 0 0 0 0 0 0 1.0334 2.8219 3.9613 O 0 0 0 0 0 0 4.9547 7.3867 -0.4318 H 0 0 0 0 0 0 2.5063 6.7290 -0.9763 H 0 0 0 0 0 0 6.5127 5.3332 2.3592 H 0 0 0 0 0 0 6.9103 6.5961 1.2253 H 0 0 0 0 0 0 5.9064 8.3056 2.7615 H 0 0 0 0 0 0 5.4670 7.0421 3.8880 H 0 0 0 0 0 0 7.3864 6.1999 5.6393 H 0 0 0 0 0 0 12.6487 10.3235 1.9363 H 0 0 0 0 0 0 13.1944 9.6471 3.3815 H 0 0 0 0 0 0 10.4470 10.0146 1.2295 H 0 0 0 0 0 0 1.6752 3.5765 2.2895 H 0 0 0 0 0 0 -1.2993 1.3160 1.5111 H 0 0 0 0 0 0 0.4206 1.2108 1.2980 H 0 0 0 0 0 0 0.2673 2.5791 -0.7975 H 0 0 0 0 0 0 -1.4451 2.8050 -0.5411 H 0 0 0 0 0 0 -1.7400 0.9185 -2.1112 O 0 5 0 0 0 0 -1.1776 2.8430 4.1847 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 40 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC01541001 > 23_S_22_29_25_24 > -14.5629 > 5.3344e-05 > 1 > 23_S_22_29_25_24 > 23_S_22_29_25_24 > ZINC01541001-24 $$$$ ZINC01541002 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.5187 6.9503 0.4266 C 0 0 0 0 0 0 3.8168 7.4316 0.7833 C 0 0 0 0 0 0 4.3180 6.7915 1.8890 C 0 0 0 0 0 0 3.2099 5.5935 2.5082 S 0 0 0 0 0 0 2.0549 5.9543 1.2452 C 0 0 0 0 0 0 0.7670 5.2256 1.2104 C 0 0 0 0 0 0 -0.1868 5.7131 0.6019 O 0 0 0 0 0 0 0.7289 4.0437 1.8289 N 0 0 0 0 0 0 -0.4072 3.1692 2.0671 C 0 0 1 0 0 0 -1.3362 3.7354 1.9905 H 0 0 0 0 0 0 -0.4293 1.9935 1.0545 C 0 0 0 0 0 0 -0.6337 2.4142 -0.4229 C 0 0 0 0 0 0 -0.7757 1.2455 -1.4038 C 0 0 0 0 0 0 -0.1138 0.2046 -1.1924 O 0 0 0 0 0 0 -0.2505 2.7268 3.5350 C 0 0 0 0 0 0 0.9176 2.7136 4.0037 O 0 0 0 0 0 0 4.5499 8.5040 0.0379 C 0 0 0 0 0 0 5.6341 7.9272 -0.8818 C 0 0 0 0 0 0 6.3773 9.0057 -1.6301 C 0 0 0 0 0 0 6.1800 9.3731 -2.9399 C 0 0 0 0 0 0 7.0554 10.3994 -3.2390 N 0 0 0 0 0 0 7.1312 10.8664 -4.1311 H 0 0 0 0 0 0 7.8062 10.6861 -2.1277 C 0 0 0 0 0 0 7.4157 9.8477 -1.1186 C 0 0 0 0 0 0 8.1043 9.9929 0.1816 C 0 0 0 0 0 0 9.0484 10.9465 0.2248 N 0 0 0 0 0 0 9.3615 11.7469 -0.8806 C 0 0 0 0 0 0 8.7878 11.6591 -2.0451 N 0 0 0 0 0 0 10.3566 12.6601 -0.6207 N 0 0 0 0 0 0 7.8456 9.3025 1.1658 O 0 0 0 0 0 0 1.9572 7.3313 -0.4136 H 0 0 0 0 0 0 5.2679 6.9418 2.3797 H 0 0 0 0 0 0 1.4784 3.7624 2.4539 H 0 0 0 0 0 0 -1.2291 1.3076 1.3356 H 0 0 0 0 0 0 0.4926 1.4176 1.1431 H 0 0 0 0 0 0 0.2047 3.0214 -0.7589 H 0 0 0 0 0 0 -1.5224 3.0392 -0.5036 H 0 0 0 0 0 0 3.8492 9.0928 -0.5549 H 0 0 0 0 0 0 5.0030 9.2001 0.7442 H 0 0 0 0 0 0 6.3500 7.3473 -0.2981 H 0 0 0 0 0 0 5.1857 7.2362 -1.5969 H 0 0 0 0 0 0 5.4917 8.9929 -3.6822 H 0 0 0 0 0 0 10.8350 12.7820 0.2559 H 0 0 0 0 0 0 10.6654 13.2940 -1.3417 H 0 0 0 0 0 0 9.5194 11.0528 1.1034 H 0 0 0 0 0 0 -1.5272 1.4197 -2.3903 O 0 5 0 0 0 0 -1.2840 2.4763 4.1927 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 30 2 0 0 0 26 45 1 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 27 28 2 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC01541002 > 9_S_8_15_11_10 > -7.82932 > 6.88937e-05 > 1 > 9_S_8_15_11_10 > 9_S_8_15_11_10 > ZINC01541002-25 $$$$ ZINC01544886 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.6321 5.2105 1.6187 C 0 0 0 0 0 0 5.3161 4.7342 1.8947 C 0 0 0 0 0 0 4.7002 4.1862 0.8013 C 0 0 0 0 0 0 5.7532 4.2162 -0.5954 S 0 0 0 0 0 0 7.0153 5.0095 0.3166 C 0 0 0 0 0 0 8.3111 5.3736 -0.3249 C 0 0 0 0 0 0 9.2773 4.1859 -0.4323 C 0 0 0 0 0 0 10.6239 4.5778 -1.0533 C 0 0 0 0 0 0 11.5734 3.4195 -1.1079 C 0 0 0 0 0 0 12.5023 3.0952 -0.1489 C 0 0 0 0 0 0 13.1966 1.9663 -0.5561 N 0 0 0 0 0 0 13.9250 1.5125 -0.0311 H 0 0 0 0 0 0 12.7328 1.5300 -1.7754 C 0 0 0 0 0 0 11.6981 2.4244 -2.1463 C 0 0 0 0 0 0 11.0892 2.1166 -3.3829 C 0 0 0 0 0 0 11.5210 1.0644 -4.0944 N 0 0 0 0 0 0 12.5116 0.3169 -3.6086 C 0 0 0 0 0 0 13.1879 0.4592 -2.4684 N 0 0 0 0 0 0 10.0863 2.8217 -3.9095 N 0 0 0 0 0 0 3.3599 3.5773 0.6763 C 0 0 0 0 0 0 2.8008 3.1307 1.6790 O 0 0 0 0 0 0 2.8142 3.5900 -0.5407 N 0 0 0 0 0 0 1.5768 2.9844 -1.0002 C 0 0 1 0 0 0 1.2670 2.1994 -0.3091 H 0 0 0 0 0 0 0.4492 4.0438 -1.1253 C 0 0 0 0 0 0 0.1016 4.7872 0.1887 C 0 0 0 0 0 0 -1.0401 5.7966 0.0452 C 0 0 0 0 0 0 -2.1357 5.3843 -0.3966 O 0 0 0 0 0 0 1.9589 2.3179 -2.3358 C 0 0 0 0 0 0 2.8997 2.8475 -2.9833 O 0 0 0 0 0 0 7.2403 5.6771 2.3784 H 0 0 0 0 0 0 4.8499 4.8067 2.8661 H 0 0 0 0 0 0 8.1140 5.7764 -1.3193 H 0 0 0 0 0 0 8.7782 6.1806 0.2401 H 0 0 0 0 0 0 9.4432 3.7702 0.5624 H 0 0 0 0 0 0 8.8149 3.3921 -1.0210 H 0 0 0 0 0 0 10.4636 4.9809 -2.0541 H 0 0 0 0 0 0 11.0644 5.3920 -0.4765 H 0 0 0 0 0 0 12.7181 3.5826 0.7927 H 0 0 0 0 0 0 12.8103 -0.5167 -4.2270 H 0 0 0 0 0 0 9.5373 3.3746 -3.2686 H 0 0 0 0 0 0 9.5519 2.3583 -4.6284 H 0 0 0 0 0 0 3.3735 3.8144 -1.3583 H 0 0 0 0 0 0 0.7217 4.7757 -1.8862 H 0 0 0 0 0 0 -0.4487 3.5515 -1.5014 H 0 0 0 0 0 0 -0.1802 4.0684 0.9565 H 0 0 0 0 0 0 0.9760 5.3169 0.5635 H 0 0 0 0 0 0 -0.8180 6.9714 0.4180 O 0 5 0 0 0 0 1.3764 1.2611 -2.6617 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01544886 > 23_S_22_29_25_24 > -62.931 > 0.000145611 > 1 > 23_S_22_29_25_24 > 23_S_22_29_25_24 > ZINC01544886-26 $$$$ ZINC01544936 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 9.9763 5.4205 2.2810 C 0 0 0 0 0 0 8.6113 5.7370 1.9191 N 0 0 0 0 0 0 7.5395 4.8597 1.9032 C 0 0 0 0 0 0 6.4026 5.5236 1.5024 C 0 0 0 0 0 0 6.7801 6.8817 1.2575 C 0 0 0 0 0 0 8.1109 6.9553 1.5208 C 0 0 0 0 0 0 8.7890 8.1509 1.3735 N 0 0 0 0 0 0 8.1069 9.2782 0.9554 C 0 0 0 0 0 0 6.8431 9.3073 0.6827 N 0 0 0 0 0 0 6.0820 8.1295 0.8063 C 0 0 0 0 0 0 4.8793 8.1000 0.5572 O 0 0 0 0 0 0 8.8591 10.4188 0.8357 N 0 0 0 0 0 0 5.0358 4.9029 1.3501 C 0 0 0 0 0 0 4.7295 4.5268 -0.1053 C 0 0 0 0 0 0 3.4931 3.6562 -0.2143 C 0 0 0 0 0 0 2.2087 4.2356 -0.2627 C 0 0 0 0 0 0 1.0659 3.4129 -0.3404 C 0 0 0 0 0 0 1.1915 2.0057 -0.3609 C 0 0 0 0 0 0 2.4841 1.4335 -0.3306 C 0 0 0 0 0 0 3.6262 2.2528 -0.2523 C 0 0 0 0 0 0 -0.0351 1.1377 -0.4526 C 0 0 0 0 0 0 -1.0645 1.5603 -0.9824 O 0 0 0 0 0 0 0.0736 -0.0523 0.1376 N 0 0 0 0 0 0 -0.9458 -1.0571 0.3785 C 0 0 1 0 0 0 -1.9399 -0.6145 0.3042 H 0 0 0 0 0 0 -0.8121 -2.2294 -0.6276 C 0 0 0 0 0 0 -1.0614 -1.8459 -2.1060 C 0 0 0 0 0 0 -0.9633 -3.0331 -3.0663 C 0 0 0 0 0 0 0.1255 -3.6475 -3.1232 O 0 0 0 0 0 0 -0.7189 -1.4758 1.8428 C 0 0 0 0 0 0 0.4532 -1.3674 2.2878 O 0 0 0 0 0 0 10.2818 6.0318 3.1300 H 0 0 0 0 0 0 10.0573 4.3684 2.5560 H 0 0 0 0 0 0 10.6345 5.6155 1.4344 H 0 0 0 0 0 0 7.6692 3.8214 2.1768 H 0 0 0 0 0 0 9.7716 8.1440 1.5788 H 0 0 0 0 0 0 8.4128 11.2711 0.5291 H 0 0 0 0 0 0 9.8439 10.5201 1.0072 H 0 0 0 0 0 0 4.2742 5.5853 1.7304 H 0 0 0 0 0 0 4.9919 4.0109 1.9767 H 0 0 0 0 0 0 5.5723 3.9845 -0.5349 H 0 0 0 0 0 0 4.6022 5.4270 -0.7083 H 0 0 0 0 0 0 2.0941 5.3095 -0.2349 H 0 0 0 0 0 0 0.0809 3.8561 -0.3782 H 0 0 0 0 0 0 2.6015 0.3587 -0.3666 H 0 0 0 0 0 0 4.6018 1.7917 -0.2180 H 0 0 0 0 0 0 0.8541 -0.2414 0.7587 H 0 0 0 0 0 0 0.1760 -2.6820 -0.5332 H 0 0 0 0 0 0 -1.5194 -3.0107 -0.3469 H 0 0 0 0 0 0 -2.0447 -1.3880 -2.2091 H 0 0 0 0 0 0 -0.3352 -1.1034 -2.4317 H 0 0 0 0 0 0 -1.9687 -3.2937 -3.7651 O 0 5 0 0 0 0 -1.7085 -1.8334 2.5171 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 36 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01544936 > 24_S_23_30_26_25 > -33.309 > 9.46583e-05 > 1 > 24_S_23_30_26_25 > 24_S_23_30_26_25 > ZINC01544936-27 $$$$ ZINC01545848 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.0681 3.7978 0.9557 C 0 0 0 0 0 0 -4.8930 4.0428 1.6065 C 0 0 0 0 0 0 -5.0409 5.2659 2.2201 N 0 0 0 0 0 0 -4.3484 5.7348 2.7857 H 0 0 0 0 0 0 -6.2507 5.8147 2.0083 N 0 0 0 0 0 0 -6.8907 4.9274 1.2483 C 0 0 0 0 0 0 -8.2966 5.0010 0.7100 C 0 0 0 0 0 0 -8.6755 4.2215 -0.1693 O 0 0 0 0 0 0 -9.0584 5.9356 1.2750 N 0 0 0 0 0 0 -10.4340 6.2896 0.9567 C 0 0 1 0 0 0 -10.6766 5.9396 -0.0477 H 0 0 0 0 0 0 -11.4279 5.6493 1.9632 C 0 0 0 0 0 0 -11.3831 4.0996 2.0238 C 0 0 0 0 0 0 -12.4388 3.4431 2.9208 C 0 0 0 0 0 0 -13.2320 4.1691 3.5605 O 0 0 0 0 0 0 -10.4730 7.8264 0.9194 C 0 0 0 0 0 0 -9.7047 8.4329 1.7064 O 0 0 0 0 0 0 -3.6450 3.2330 1.7045 C 0 0 0 0 0 0 -2.4953 3.7934 0.8500 C 0 0 0 0 0 0 -1.1978 2.9652 0.9271 C 0 0 2 0 0 0 -0.9630 2.8088 1.9815 H 0 0 0 0 0 0 -0.0036 3.7364 0.3098 C 0 0 0 0 0 0 1.2341 2.8569 0.1825 C 0 0 0 0 0 0 2.5690 3.4589 0.0630 C 0 0 0 0 0 0 2.8038 4.6668 0.0464 O 0 0 0 0 0 0 3.5840 2.5720 -0.0336 N 0 0 0 0 0 0 4.4993 2.9754 -0.1156 H 0 0 0 0 0 0 3.4057 1.1871 -0.0245 C 0 0 0 0 0 0 2.2311 0.6566 0.0790 N 0 0 0 0 0 0 1.1301 1.5063 0.1841 C 0 0 0 0 0 0 -0.0808 0.8517 0.2871 N 0 0 0 0 0 0 -1.3468 1.5702 0.2725 C 0 0 0 0 0 0 4.5718 0.4648 -0.1339 N 0 0 0 0 0 0 -6.3421 2.9383 0.3624 H 0 0 0 0 0 0 -8.6187 6.6327 1.8657 H 0 0 0 0 0 0 -11.2481 6.0520 2.9606 H 0 0 0 0 0 0 -12.4385 5.9647 1.7005 H 0 0 0 0 0 0 -11.5036 3.6920 1.0210 H 0 0 0 0 0 0 -10.4096 3.7679 2.3802 H 0 0 0 0 0 0 -3.8763 2.2123 1.4014 H 0 0 0 0 0 0 -3.3373 3.1734 2.7489 H 0 0 0 0 0 0 -2.2891 4.8134 1.1767 H 0 0 0 0 0 0 -2.8205 3.8732 -0.1885 H 0 0 0 0 0 0 0.2296 4.6111 0.9183 H 0 0 0 0 0 0 -0.2559 4.1005 -0.6864 H 0 0 0 0 0 0 -0.1030 -0.1568 0.2430 H 0 0 0 0 0 0 -1.6807 1.6706 -0.7613 H 0 0 0 0 0 0 -2.0939 0.9718 0.7939 H 0 0 0 0 0 0 4.5520 -0.5443 -0.1363 H 0 0 0 0 0 0 5.5003 0.8451 -0.2151 H 0 0 0 0 0 0 -12.4347 2.1916 2.9613 O 0 5 0 0 0 0 -11.2007 8.3775 0.0645 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 30 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01545848 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > 8.20662 > 5.24035e-05 > 1 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > ZINC01545848-28 $$$$ ZINC01545848 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.0843 6.6528 0.5451 C 0 0 0 0 0 0 -3.3128 7.0204 1.6121 C 0 0 0 0 0 0 -4.1898 7.4236 2.5941 N 0 0 0 0 0 0 -3.9372 7.7574 3.5133 H 0 0 0 0 0 0 -5.4768 7.2020 2.2660 N 0 0 0 0 0 0 -5.4149 6.6499 1.0561 C 0 0 0 0 0 0 -6.5111 5.9690 0.2803 C 0 0 0 0 0 0 -6.4578 5.8669 -0.9484 O 0 0 0 0 0 0 -7.4242 5.3845 1.0524 N 0 0 0 0 0 0 -8.4794 4.4534 0.6811 C 0 0 1 0 0 0 -8.6986 4.5306 -0.3847 H 0 0 0 0 0 0 -8.0533 3.0008 1.0306 C 0 0 0 0 0 0 -7.0171 2.3722 0.0641 C 0 0 0 0 0 0 -6.2831 1.1571 0.6329 C 0 0 0 0 0 0 -6.1250 0.1475 -0.0900 O 0 0 0 0 0 0 -9.7306 4.9141 1.4452 C 0 0 0 0 0 0 -9.5505 5.4221 2.5788 O 0 0 0 0 0 0 -1.8326 6.9446 1.8256 C 0 0 0 0 0 0 -1.1575 5.7198 1.1601 C 0 0 0 0 0 0 -1.4641 4.3181 1.7618 C 0 0 2 0 0 0 -1.1225 4.3049 2.7975 H 0 0 0 0 0 0 -0.6608 3.2174 0.9995 C 0 0 0 0 0 0 -1.3728 1.8685 0.8648 C 0 0 0 0 0 0 -0.7808 0.8218 -0.0005 C 0 0 0 0 0 0 0.3894 0.8958 -0.3885 O 0 0 0 0 0 0 -1.6092 -0.2403 -0.4069 N 0 0 0 0 0 0 -4.2722 0.5113 1.3644 H 0 0 0 0 0 0 -2.7986 -0.3261 0.1076 C 0 0 0 0 0 0 -3.2567 0.4745 1.1305 N 0 0 0 0 0 0 -2.5872 1.6393 1.4178 C 0 0 0 0 0 0 -3.2093 2.6197 2.1622 N 0 0 0 0 0 0 -2.9746 3.9944 1.8002 C 0 0 0 0 0 0 -3.7309 -1.2101 -0.3610 N 0 0 0 0 0 0 -3.7617 6.2561 -0.4062 H 0 0 0 0 0 0 -7.4884 5.6622 2.0248 H 0 0 0 0 0 0 -7.6812 2.9785 2.0561 H 0 0 0 0 0 0 -8.9393 2.3650 1.0336 H 0 0 0 0 0 0 -7.4979 2.1022 -0.8755 H 0 0 0 0 0 0 -6.2480 3.1017 -0.1829 H 0 0 0 0 0 0 -1.6106 6.9388 2.8930 H 0 0 0 0 0 0 -1.3822 7.8542 1.4278 H 0 0 0 0 0 0 -0.0785 5.8681 1.2070 H 0 0 0 0 0 0 -1.4041 5.7183 0.0975 H 0 0 0 0 0 0 0.3113 3.0584 1.4654 H 0 0 0 0 0 0 -0.4600 3.5465 -0.0204 H 0 0 0 0 0 0 -4.2048 2.4045 2.3120 H 0 0 0 0 0 0 -3.4299 4.1486 0.8215 H 0 0 0 0 0 0 -3.5053 4.6186 2.5182 H 0 0 0 0 0 0 -4.7162 -0.9105 -0.2513 H 0 0 0 0 0 0 -3.5910 -1.6438 -1.2533 H 0 0 0 0 0 0 -5.7262 1.2607 1.7490 O 0 5 0 0 0 0 -10.8399 4.7856 0.8831 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 30 2 0 0 0 24 26 1 0 0 0 24 25 2 0 0 0 26 28 2 0 0 0 27 29 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01545848 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > -22.5424 > 0.000201688 > 1 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > ZINC01545848-29 $$$$ ZINC01545848 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.9341 3.3378 1.2106 C 0 0 0 0 0 0 -4.8108 3.9369 1.8557 C 0 0 0 0 0 0 -5.0582 5.1596 2.3185 N 0 0 0 0 0 0 -6.8926 6.2491 2.1610 H 0 0 0 0 0 0 -6.3615 5.3722 2.0020 N 0 0 0 0 0 0 -6.8989 4.2891 1.3533 C 0 0 0 0 0 0 -8.2926 4.1997 0.8743 C 0 0 0 0 0 0 -8.5919 3.5226 -0.1115 O 0 0 0 0 0 0 -9.1646 4.8809 1.6148 N 0 0 0 0 0 0 -10.0930 5.8533 1.0680 C 0 0 1 0 0 0 -10.3090 5.6804 0.0124 H 0 0 0 0 0 0 -11.3839 5.8589 1.9235 C 0 0 0 0 0 0 -12.2030 4.5508 1.7948 C 0 0 0 0 0 0 -13.5192 4.5401 2.5768 C 0 0 0 0 0 0 -13.5790 5.1755 3.6527 O 0 0 0 0 0 0 -9.3362 7.1934 1.2453 C 0 0 0 0 0 0 -8.3801 7.2094 2.0708 O 0 0 0 0 0 0 -3.4478 3.3404 2.0389 C 0 0 0 0 0 0 -2.4415 3.8567 0.9940 C 0 0 0 0 0 0 -1.1184 3.0650 0.9689 C 0 0 2 0 0 0 -0.7739 2.9546 1.9988 H 0 0 0 0 0 0 -0.0101 3.8108 0.1950 C 0 0 0 0 0 0 1.2329 2.9466 -0.0194 C 0 0 0 0 0 0 2.5224 3.6157 -0.3047 C 0 0 0 0 0 0 2.6177 4.8386 -0.3934 O 0 0 0 0 0 0 3.6556 2.8072 -0.4781 N 0 0 0 0 0 0 2.2935 -0.1390 -0.0806 H 0 0 0 0 0 0 3.5374 1.5276 -0.3920 C 0 0 0 0 0 0 2.3506 0.8618 -0.1356 N 0 0 0 0 0 0 1.1852 1.5885 0.0511 C 0 0 0 0 0 0 -0.0306 0.9564 0.3062 N 0 0 0 0 0 0 -1.3022 1.6604 0.3681 C 0 0 0 0 0 0 4.6426 0.7333 -0.5608 N 0 0 0 0 0 0 -6.0391 2.3762 0.7339 H 0 0 0 0 0 0 -8.7107 5.3722 2.3777 H 0 0 0 0 0 0 -11.1444 6.0428 2.9721 H 0 0 0 0 0 0 -12.0123 6.6955 1.6149 H 0 0 0 0 0 0 -12.4299 4.3646 0.7457 H 0 0 0 0 0 0 -11.6130 3.7039 2.1413 H 0 0 0 0 0 0 -3.5390 2.2575 1.9853 H 0 0 0 0 0 0 -3.0804 3.5602 3.0418 H 0 0 0 0 0 0 -2.2498 4.9111 1.1996 H 0 0 0 0 0 0 -2.8985 3.8276 0.0036 H 0 0 0 0 0 0 0.2636 4.7187 0.7346 H 0 0 0 0 0 0 -0.3684 4.1263 -0.7851 H 0 0 0 0 0 0 -0.1011 -0.0462 0.3947 H 0 0 0 0 0 0 -1.7168 1.7319 -0.6389 H 0 0 0 0 0 0 -2.0011 1.0686 0.9587 H 0 0 0 0 0 0 4.6850 -0.2698 -0.5176 H 0 0 0 0 0 0 5.5334 1.1687 -0.7506 H 0 0 0 0 0 0 -14.4520 3.8555 2.0992 O 0 5 0 0 0 0 -9.6426 8.1438 0.4986 O 0 5 0 0 0 0 1 34 1 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 18 1 0 0 0 2 3 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 30 2 0 0 0 24 26 1 0 0 0 24 25 2 0 0 0 26 28 2 0 0 0 27 29 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01545848 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > -10.1219 > 6.73024e-05 > 1 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > ZINC01545848-30 $$$$ ZINC01545848 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.0273 3.4744 1.1586 C 0 0 0 0 0 0 -4.9163 3.5750 1.9460 C 0 0 0 0 0 0 -5.1578 4.6063 2.8247 N 0 0 0 0 0 0 -4.5314 4.9369 3.5440 H 0 0 0 0 0 0 -6.3622 5.1750 2.6435 N 0 0 0 0 0 0 -6.9027 4.4990 1.6308 C 0 0 0 0 0 0 -8.2489 4.7076 0.9852 C 0 0 0 0 0 0 -8.6305 3.9704 0.0712 O 0 0 0 0 0 0 -8.9334 5.7456 1.4606 N 0 0 0 0 0 0 -10.1752 6.3095 0.9536 C 0 0 1 0 0 0 -10.3630 5.9448 -0.0573 H 0 0 0 0 0 0 -11.3723 5.9221 1.8613 C 0 0 0 0 0 0 -11.6232 4.3956 1.9732 C 0 0 0 0 0 0 -12.8780 3.9909 2.7550 C 0 0 0 0 0 0 -13.5218 4.8703 3.3696 O 0 0 0 0 0 0 -9.9280 7.8247 0.8523 C 0 0 0 0 0 0 -9.1456 8.3315 1.6944 O 0 0 0 0 0 0 -3.6380 2.8092 1.9338 C 0 0 0 0 0 0 -2.5493 3.5151 1.1092 C 0 0 0 0 0 0 -1.1810 2.8100 1.1240 C 0 0 2 0 0 0 -0.8974 2.6405 2.1647 H 0 0 0 0 0 0 -0.0956 3.7081 0.4894 C 0 0 0 0 0 0 1.1936 2.9509 0.1907 C 0 0 0 0 0 0 2.4161 3.5880 -0.0761 C 0 0 0 0 0 0 2.4937 4.9476 -0.0928 O 0 0 0 0 0 0 3.5330 2.8891 -0.3314 N 0 0 0 0 0 0 1.6468 5.3383 0.0388 H 0 0 0 0 0 0 3.4197 1.5748 -0.3147 C 0 0 0 0 0 0 2.3373 0.8519 -0.0959 N 0 0 0 0 0 0 1.2219 1.5459 0.1594 C 0 0 0 0 0 0 0.1056 0.8381 0.3800 N 0 0 0 0 0 0 -1.2182 1.4350 0.4256 C 0 0 0 0 0 0 4.5574 0.8785 -0.5749 N 0 0 0 0 0 0 -6.2187 2.7859 0.3494 H 0 0 0 0 0 0 -8.4598 6.3893 2.0849 H 0 0 0 0 0 0 -11.2265 6.3375 2.8590 H 0 0 0 0 0 0 -12.2723 6.4017 1.4746 H 0 0 0 0 0 0 -11.7038 3.9661 0.9755 H 0 0 0 0 0 0 -10.7744 3.9116 2.4529 H 0 0 0 0 0 0 -3.8327 1.8152 1.5314 H 0 0 0 0 0 0 -3.2953 2.6601 2.9582 H 0 0 0 0 0 0 -2.4295 4.5267 1.4998 H 0 0 0 0 0 0 -2.8968 3.6331 0.0814 H 0 0 0 0 0 0 0.1096 4.5528 1.1478 H 0 0 0 0 0 0 -0.4601 4.1152 -0.4549 H 0 0 0 0 0 0 0.1822 -0.1641 0.2968 H 0 0 0 0 0 0 -1.5895 1.5388 -0.5950 H 0 0 0 0 0 0 -1.8911 0.7525 0.9446 H 0 0 0 0 0 0 4.4346 -0.0846 -0.8355 H 0 0 0 0 0 0 5.3036 1.4038 -0.9974 H 0 0 0 0 0 0 -13.1773 2.7753 2.7380 O 0 5 0 0 0 0 -10.4465 8.4435 -0.1028 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 26 28 2 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01545848 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > -124.733 > 0.000115457 > 1 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > ZINC01545848-31 $$$$ ZINC01545848 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.0699 3.0295 1.2251 C 0 0 0 0 0 0 -4.9054 3.5061 1.8989 C 0 0 0 0 0 0 -5.0717 4.7027 2.4574 N 0 0 0 0 0 0 -6.8181 5.9337 2.3672 H 0 0 0 0 0 0 -6.3554 5.0269 2.1617 N 0 0 0 0 0 0 -6.9658 4.0348 1.4371 C 0 0 0 0 0 0 -8.3548 4.0931 0.9377 C 0 0 0 0 0 0 -8.6962 3.4915 -0.0826 O 0 0 0 0 0 0 -9.1745 4.8250 1.6909 N 0 0 0 0 0 0 -9.9711 5.9206 1.1674 C 0 0 1 0 0 0 -10.1799 5.8161 0.1015 H 0 0 0 0 0 0 -11.2729 6.0448 1.9965 C 0 0 0 0 0 0 -12.2379 4.8504 1.7966 C 0 0 0 0 0 0 -13.5694 4.9753 2.5418 C 0 0 0 0 0 0 -13.5830 5.5714 3.6415 O 0 0 0 0 0 0 -9.0710 7.1560 1.4178 C 0 0 0 0 0 0 -8.1665 7.0395 2.2916 O 0 0 0 0 0 0 -3.5647 2.8424 1.9972 C 0 0 0 0 0 0 -2.5625 3.4772 1.0187 C 0 0 0 0 0 0 -1.1408 2.8925 1.0926 C 0 0 2 0 0 0 -0.8263 2.8964 2.1382 H 0 0 0 0 0 0 -0.1470 3.7771 0.3085 C 0 0 0 0 0 0 1.1925 3.0893 0.0694 C 0 0 0 0 0 0 2.3507 3.7790 -0.3220 C 0 0 0 0 0 0 2.3154 5.1263 -0.5182 O 0 0 0 0 0 0 3.5146 3.1415 -0.5248 N 0 0 0 0 0 0 1.4526 5.4687 -0.3549 H 0 0 0 0 0 0 3.5099 1.8369 -0.3297 C 0 0 0 0 0 0 2.4975 1.0670 0.0226 N 0 0 0 0 0 0 1.3353 1.6999 0.2251 C 0 0 0 0 0 0 0.2875 0.9426 0.5776 N 0 0 0 0 0 0 -1.0799 1.4346 0.5936 C 0 0 0 0 0 0 4.6937 1.2027 -0.5395 N 0 0 0 0 0 0 -6.2369 2.1189 0.6717 H 0 0 0 0 0 0 -8.6979 5.2257 2.4915 H 0 0 0 0 0 0 -11.0399 6.1570 3.0566 H 0 0 0 0 0 0 -11.7905 6.9618 1.7113 H 0 0 0 0 0 0 -12.4530 4.7289 0.7356 H 0 0 0 0 0 0 -11.7650 3.9271 2.1270 H 0 0 0 0 0 0 -3.6749 1.7778 1.7952 H 0 0 0 0 0 0 -3.1917 2.9250 3.0185 H 0 0 0 0 0 0 -2.5181 4.5457 1.2370 H 0 0 0 0 0 0 -2.9497 3.3984 0.0019 H 0 0 0 0 0 0 0.0015 4.7162 0.8426 H 0 0 0 0 0 0 -0.5656 4.0244 -0.6682 H 0 0 0 0 0 0 0.4456 -0.0514 0.6366 H 0 0 0 0 0 0 -1.4867 1.3646 -0.4162 H 0 0 0 0 0 0 -1.6802 0.7826 1.2279 H 0 0 0 0 0 0 4.6424 0.2071 -0.6673 H 0 0 0 0 0 0 5.3811 1.7240 -1.0561 H 0 0 0 0 0 0 -14.5651 4.4345 2.0101 O 0 5 0 0 0 0 -9.2135 8.1477 0.6756 O 0 5 0 0 0 0 1 34 1 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 18 1 0 0 0 2 3 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 26 28 2 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01545848 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > -159.432 > 4.9651e-05 > 1 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > ZINC01545848-32 $$$$ ZINC01545849 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.3199 -2.1353 1.2628 C 0 0 0 0 0 0 -0.9772 -1.9458 0.8084 C 0 0 0 0 0 0 -0.8276 -0.6217 0.5046 C 0 0 0 0 0 0 -2.0269 -0.0070 0.7939 N 0 0 0 0 0 0 -2.1403 1.0224 0.7050 H 0 0 0 0 0 0 -2.9554 -0.9190 1.2509 C 0 0 0 0 0 0 -4.3275 -0.4650 1.6253 C 0 0 0 0 0 0 -5.3369 -1.6119 1.8067 C 0 0 0 0 0 0 -6.7472 -1.1478 2.2209 C 0 0 2 0 0 0 -6.6436 -0.5309 3.1154 H 0 0 0 0 0 0 -7.6411 -2.3560 2.6015 C 0 0 0 0 0 0 -9.0934 -1.9450 2.8086 C 0 0 0 0 0 0 -9.5721 -0.7948 2.2773 C 0 0 0 0 0 0 -10.8869 -0.3634 2.4525 N 0 0 0 0 0 0 -11.6827 -1.0970 3.1589 C 0 0 0 0 0 0 -11.2554 -2.2965 3.7322 N 0 0 0 0 0 0 -10.0015 -2.7837 3.6029 C 0 0 0 0 0 0 -9.7013 -3.8552 4.1299 O 0 0 0 0 0 0 -12.9984 -0.7837 3.4125 N 0 0 0 0 0 0 -8.7949 0.0538 1.5153 N 0 0 0 0 0 0 -7.4277 -0.2757 1.1378 C 0 0 0 0 0 0 0.2976 0.1987 0.0102 C 0 0 0 0 0 0 1.4650 -0.0951 0.2686 O 0 0 0 0 0 0 -0.0743 1.2445 -0.7295 N 0 0 0 0 0 0 0.3678 2.6079 -0.4891 C 0 0 1 0 0 0 1.3235 2.6496 0.0357 H 0 0 0 0 0 0 0.4182 3.3725 -1.8357 C 0 0 0 0 0 0 1.5217 2.8611 -2.7938 C 0 0 0 0 0 0 1.6436 3.6524 -4.0993 C 0 0 0 0 0 0 2.7913 3.7678 -4.5853 O 0 0 0 0 0 0 -0.7557 3.2023 0.3964 C 0 0 0 0 0 0 -1.8878 2.6454 0.3460 O 0 0 0 0 0 0 -2.7654 -3.0669 1.5770 H 0 0 0 0 0 0 -0.1992 -2.6871 0.7057 H 0 0 0 0 0 0 -4.2641 0.1177 2.5451 H 0 0 0 0 0 0 -4.6777 0.2256 0.8579 H 0 0 0 0 0 0 -5.3947 -2.1898 0.8836 H 0 0 0 0 0 0 -4.9514 -2.2902 2.5686 H 0 0 0 0 0 0 -7.6189 -3.1112 1.8158 H 0 0 0 0 0 0 -7.2603 -2.8275 3.5082 H 0 0 0 0 0 0 -11.8815 -2.8613 4.2758 H 0 0 0 0 0 0 -13.6418 -1.3219 3.9683 H 0 0 0 0 0 0 -13.3987 0.0683 3.0479 H 0 0 0 0 0 0 -9.1874 0.9154 1.1639 H 0 0 0 0 0 0 -6.8764 0.6524 0.9830 H 0 0 0 0 0 0 -7.4440 -0.8013 0.1822 H 0 0 0 0 0 0 -1.0794 1.3003 -0.8338 H 0 0 0 0 0 0 -0.5512 3.3258 -2.3345 H 0 0 0 0 0 0 0.5946 4.4305 -1.6368 H 0 0 0 0 0 0 2.4858 2.8880 -2.2872 H 0 0 0 0 0 0 1.3364 1.8211 -3.0573 H 0 0 0 0 0 0 0.6000 4.1048 -4.6206 O 0 5 0 0 0 0 -0.4648 4.1343 1.1729 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01545849 > 9_R_21_11_8_10 > 25_S_24_31_27_26 > -24.3428 > 4.27314e-05 > 1 > 9_R_21_11_8_10 > 25_S_24_31_27_26 > 9_R_21_11_8_10 > 25_S_24_31_27_26 > ZINC01545849-33 $$$$ ZINC01545850 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.4477 0.4251 0.2496 C 0 0 0 0 0 0 1.5145 -0.6554 0.2287 C 0 0 0 0 0 0 0.2604 -0.1047 0.2755 C 0 0 0 0 0 0 0.4154 1.2651 0.2962 N 0 0 0 0 0 0 -0.3563 1.9145 0.3197 H 0 0 0 0 0 0 1.7534 1.6056 0.2767 C 0 0 0 0 0 0 2.2092 3.0255 0.2763 C 0 0 0 0 0 0 1.8612 3.7757 1.5735 C 0 0 0 0 0 0 2.3709 5.2300 1.6111 C 0 0 2 0 0 0 3.4381 5.2140 1.3822 H 0 0 0 0 0 0 2.2231 5.8390 3.0288 C 0 0 0 0 0 0 2.5172 7.3341 3.0377 C 0 0 0 0 0 0 2.4585 8.0611 1.8962 C 0 0 0 0 0 0 2.7314 9.4281 1.8474 N 0 0 0 0 0 0 3.0580 10.0261 2.9464 C 0 0 0 0 0 0 3.1350 9.3371 4.1584 N 0 0 0 0 0 0 2.8814 8.0162 4.2871 C 0 0 0 0 0 0 2.9624 7.4802 5.3917 O 0 0 0 0 0 0 3.3548 11.3667 3.0372 N 0 0 0 0 0 0 2.1202 7.5093 0.6771 N 0 0 0 0 0 0 1.6829 6.1265 0.5533 C 0 0 0 0 0 0 1.7487 -2.1217 0.1939 C 0 0 0 0 0 0 2.8547 -2.5859 0.4736 O 0 0 0 0 0 0 0.7224 -2.8634 -0.2216 N 0 0 0 0 0 0 0.6753 -4.2704 -0.5726 C 0 0 1 0 0 0 1.6801 -4.6474 -0.7675 H 0 0 0 0 0 0 0.0052 -5.0995 0.5535 C 0 0 0 0 0 0 0.7888 -5.1297 1.8877 C 0 0 0 0 0 0 0.1379 -6.0079 2.9591 C 0 0 0 0 0 0 0.8479 -6.8943 3.4859 O 0 0 0 0 0 0 -0.1092 -4.2883 -1.8984 C 0 0 0 0 0 0 -0.9363 -3.3568 -2.0816 O 0 0 0 0 0 0 3.5228 0.3218 0.2334 H 0 0 0 0 0 0 -0.7148 -0.5738 0.2868 H 0 0 0 0 0 0 3.2888 3.0489 0.1225 H 0 0 0 0 0 0 1.7719 3.5282 -0.5856 H 0 0 0 0 0 0 0.7828 3.7588 1.7336 H 0 0 0 0 0 0 2.2960 3.2239 2.4085 H 0 0 0 0 0 0 1.2095 5.6974 3.4043 H 0 0 0 0 0 0 2.8924 5.3294 3.7234 H 0 0 0 0 0 0 3.3863 9.8090 5.0077 H 0 0 0 0 0 0 3.6187 11.8598 3.8742 H 0 0 0 0 0 0 3.3324 11.9546 2.2172 H 0 0 0 0 0 0 2.0771 8.1019 -0.1390 H 0 0 0 0 0 0 1.9064 5.7796 -0.4556 H 0 0 0 0 0 0 0.5994 6.0904 0.6740 H 0 0 0 0 0 0 -0.0776 -2.4126 -0.6541 H 0 0 0 0 0 0 -1.0034 -4.7253 0.7339 H 0 0 0 0 0 0 -0.1218 -6.1239 0.2018 H 0 0 0 0 0 0 1.8041 -5.4836 1.7114 H 0 0 0 0 0 0 0.8753 -4.1247 2.2969 H 0 0 0 0 0 0 -1.0497 -5.7660 3.2713 O 0 5 0 0 0 0 0.1621 -5.1752 -2.7362 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01545850 > 9_R_21_11_8_10 > 25_S_24_31_27_26 > -5.64337 > 8.36329e-05 > 1 > 9_R_21_11_8_10 > 25_S_24_31_27_26 > 9_R_21_11_8_10 > 25_S_24_31_27_26 > ZINC01545850-34 $$$$ ZINC01545852 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.7641 5.7266 1.9767 C 0 0 0 0 0 0 -1.6493 5.0080 1.6191 C 0 0 0 0 0 0 -0.5888 5.8315 1.2122 N 0 0 0 0 0 0 -0.8798 7.1287 1.2825 C 0 0 0 0 0 0 -2.5234 7.4460 1.8246 S 0 0 0 0 0 0 0.0869 8.1894 0.8852 C 0 0 0 0 0 0 -0.0186 8.5483 -0.6064 C 0 0 0 0 0 0 1.0617 9.5379 -1.0823 C 0 0 2 0 0 0 1.1206 10.3484 -0.3540 H 0 0 0 0 0 0 0.6806 10.1795 -2.4400 C 0 0 0 0 0 0 1.8342 10.9792 -3.0332 C 0 0 0 0 0 0 3.1105 10.7604 -2.6341 C 0 0 0 0 0 0 4.2015 11.4568 -3.1540 N 0 0 0 0 0 0 3.9818 12.3462 -4.0657 C 0 0 0 0 0 0 2.6909 12.6245 -4.5198 N 0 0 0 0 0 0 1.5839 12.0019 -4.0580 C 0 0 0 0 0 0 0.4764 12.3132 -4.4963 O 0 0 0 0 0 0 4.9682 13.0934 -4.6676 N 0 0 0 0 0 0 3.4440 9.8149 -1.6851 N 0 0 0 0 0 0 2.4598 8.8777 -1.1625 C 0 0 0 0 0 0 -1.5845 3.5146 1.6668 C 0 0 0 0 0 0 -2.5372 2.8398 2.0652 O 0 0 0 0 0 0 -0.4167 3.0134 1.2707 N 0 0 0 0 0 0 0.0515 1.6387 1.3449 C 0 0 1 0 0 0 -0.5587 1.0770 2.0534 H 0 0 0 0 0 0 -0.0175 0.9510 -0.0438 C 0 0 0 0 0 0 -1.4458 0.8471 -0.6379 C 0 0 0 0 0 0 -1.5531 0.0419 -1.9375 C 0 0 0 0 0 0 -0.5154 -0.1752 -2.6019 O 0 0 0 0 0 0 1.4709 1.7273 1.9328 C 0 0 0 0 0 0 2.1321 2.7635 1.6708 O 0 0 0 0 0 0 -3.7005 5.3101 2.3142 H 0 0 0 0 0 0 -0.0870 9.0696 1.5037 H 0 0 0 0 0 0 1.0869 7.8293 1.1268 H 0 0 0 0 0 0 0.0380 7.6359 -1.2034 H 0 0 0 0 0 0 -1.0098 8.9643 -0.7897 H 0 0 0 0 0 0 0.4066 9.4092 -3.1615 H 0 0 0 0 0 0 -0.1896 10.8251 -2.3173 H 0 0 0 0 0 0 2.5294 13.3194 -5.2250 H 0 0 0 0 0 0 4.8374 13.7681 -5.4026 H 0 0 0 0 0 0 5.9366 12.9523 -4.4204 H 0 0 0 0 0 0 4.4182 9.6055 -1.5210 H 0 0 0 0 0 0 2.7876 8.5315 -0.1821 H 0 0 0 0 0 0 2.4290 8.0017 -1.8128 H 0 0 0 0 0 0 0.3585 3.6524 1.1258 H 0 0 0 0 0 0 0.4023 -0.0519 0.0426 H 0 0 0 0 0 0 0.6289 1.4777 -0.7467 H 0 0 0 0 0 0 -2.1110 0.3890 0.0930 H 0 0 0 0 0 0 -1.8412 1.8409 -0.8394 H 0 0 0 0 0 0 -2.7001 -0.3342 -2.2698 O 0 5 0 0 0 0 1.8506 0.8128 2.6963 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01545852 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > -14.9155 > 0.000110794 > 1 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > ZINC01545852-35 $$$$ ZINC01545853 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.9791 5.6512 0.7379 C 0 0 0 0 0 0 1.2762 6.1876 -0.3143 C 0 0 0 0 0 0 0.6451 4.9396 -1.3608 S 0 0 0 0 0 0 1.3781 3.7317 -0.3139 C 0 0 0 0 0 0 2.0184 4.2495 0.7361 N 0 0 0 0 0 0 1.2632 2.2654 -0.5496 C 0 0 0 0 0 0 0.0626 1.6428 0.1831 C 0 0 0 0 0 0 -0.0607 0.1184 -0.0070 C 0 0 2 0 0 0 0.0031 -0.0913 -1.0763 H 0 0 0 0 0 0 -1.4413 -0.3983 0.4709 C 0 0 0 0 0 0 -1.4993 -1.9209 0.4945 C 0 0 0 0 0 0 -0.3644 -2.6598 0.5314 C 0 0 0 0 0 0 -0.3621 -4.0546 0.5469 N 0 0 0 0 0 0 -1.5001 -4.6680 0.5246 C 0 0 0 0 0 0 -2.7075 -3.9678 0.4870 N 0 0 0 0 0 0 -2.7918 -2.6193 0.4708 C 0 0 0 0 0 0 -3.8940 -2.0735 0.4391 O 0 0 0 0 0 0 -1.6397 -6.0370 0.5357 N 0 0 0 0 0 0 0.8940 -2.0930 0.5617 N 0 0 0 0 0 0 1.0847 -0.6554 0.6897 C 0 0 0 0 0 0 1.0169 7.5922 -0.6946 C 0 0 0 0 0 0 0.5150 7.8744 -1.7839 O 0 0 0 0 0 0 1.3869 8.4961 0.2097 N 0 0 0 0 0 0 1.5739 9.9245 0.0464 C 0 0 1 0 0 0 1.6009 10.1951 -1.0100 H 0 0 0 0 0 0 0.4546 10.7103 0.7748 C 0 0 0 0 0 0 -0.9557 10.5159 0.1670 C 0 0 0 0 0 0 -2.0416 11.3632 0.8352 C 0 0 0 0 0 0 -2.0933 11.3741 2.0854 O 0 0 0 0 0 0 2.9761 10.1592 0.6430 C 0 0 0 0 0 0 3.3812 9.3184 1.4899 O 0 0 0 0 0 0 2.4842 6.1982 1.5228 H 0 0 0 0 0 0 2.1972 1.8048 -0.2297 H 0 0 0 0 0 0 1.1809 2.0953 -1.6232 H 0 0 0 0 0 0 -0.8456 2.1285 -0.1770 H 0 0 0 0 0 0 0.1247 1.8773 1.2470 H 0 0 0 0 0 0 -1.6563 -0.0417 1.4786 H 0 0 0 0 0 0 -2.2286 -0.0109 -0.1772 H 0 0 0 0 0 0 -3.5869 -4.4511 0.4711 H 0 0 0 0 0 0 -0.8279 -6.6360 0.5625 H 0 0 0 0 0 0 -2.5092 -6.5440 0.5199 H 0 0 0 0 0 0 1.7028 -2.6917 0.6396 H 0 0 0 0 0 0 2.0514 -0.3911 0.2615 H 0 0 0 0 0 0 1.1229 -0.3999 1.7497 H 0 0 0 0 0 0 1.9719 8.2242 0.9958 H 0 0 0 0 0 0 0.4382 10.4381 1.8310 H 0 0 0 0 0 0 0.7013 11.7723 0.7502 H 0 0 0 0 0 0 -0.9332 10.7545 -0.8959 H 0 0 0 0 0 0 -1.2588 9.4734 0.2460 H 0 0 0 0 0 0 -2.8397 11.9668 0.0829 O 0 5 0 0 0 0 3.6557 11.1099 0.2016 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01545853 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > -22.224 > 9.57388e-05 > 1 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > ZINC01545853-36 $$$$ ZINC01546561 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.2187 1.2867 1.0754 C 0 0 0 0 0 0 -1.0784 1.7267 0.7769 C 0 0 0 0 0 0 -1.2515 2.9182 0.0366 C 0 0 0 0 0 0 -0.0912 3.6302 -0.3726 C 0 0 0 0 0 0 1.1546 3.1893 -0.0729 N 0 0 0 0 0 0 1.3010 2.0526 0.6272 C 0 0 0 0 0 0 -0.1834 4.8803 -1.1675 C 0 0 0 0 0 0 0.8610 5.5349 -1.5427 N 0 0 0 0 0 0 0.6801 6.6656 -2.2836 N 0 0 0 0 0 0 1.6882 7.4324 -2.7614 C 0 0 0 0 0 0 1.4744 8.7839 -3.6803 S 0 0 0 0 0 0 2.9017 6.9781 -2.4105 N 0 0 0 0 0 0 -2.5631 3.3959 -0.2473 N 0 0 0 0 0 0 -3.6707 2.6196 -0.5320 C 0 0 0 0 0 0 -3.7043 1.3939 -0.6290 O 0 0 0 0 0 0 -4.7000 3.4359 -0.7000 O 0 0 0 0 0 0 -5.9882 2.8962 -0.9525 C 0 0 0 0 0 0 -7.0596 3.9650 -0.9306 C 0 0 0 0 0 0 -7.1168 4.8880 0.1354 C 0 0 0 0 0 0 -8.1381 5.8559 0.1763 C 0 0 0 0 0 0 -9.1168 5.8995 -0.8357 C 0 0 0 0 0 0 -9.0547 4.9834 -1.9030 C 0 0 0 0 0 0 -8.0338 4.0140 -1.9501 C 0 0 0 0 0 0 -10.0994 6.8468 -0.8153 O 0 0 0 0 0 0 -11.3492 6.6491 0.2245 P 0 0 0 0 0 0 -11.8993 5.2622 -0.0442 O 0 0 0 0 0 0 0.3766 0.3808 1.6405 H 0 0 0 0 0 0 -1.9217 1.1540 1.1341 H 0 0 0 0 0 0 2.3147 1.7460 0.8392 H 0 0 0 0 0 0 -1.1744 5.2437 -1.4415 H 0 0 0 0 0 0 -0.2726 6.9360 -2.4966 H 0 0 0 0 0 0 2.9350 6.1404 -1.8454 H 0 0 0 0 0 0 3.7213 7.4783 -2.7114 H 0 0 0 0 0 0 -2.7411 4.3881 -0.2849 H 0 0 0 0 0 0 -5.9896 2.3928 -1.9201 H 0 0 0 0 0 0 -6.2354 2.1492 -0.1965 H 0 0 0 0 0 0 -6.3970 4.8511 0.9372 H 0 0 0 0 0 0 -8.2186 6.5529 0.9992 H 0 0 0 0 0 0 -9.8255 5.0231 -2.6577 H 0 0 0 0 0 0 -8.0216 3.3040 -2.7613 H 0 0 0 0 0 0 -10.7573 6.7979 1.6134 O 0 5 0 0 0 0 -12.3319 7.7492 -0.1182 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M CHG 2 41 -1 42 -1 M END > ZINC01546561 > -75.1602 > 7.61212e-05 > 1 > ZINC01546561-37 $$$$ ZINC01579968 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.5508 1.1846 -0.1913 C 0 0 0 0 0 0 3.7653 1.8837 -0.0454 C 0 0 0 0 0 0 3.8330 3.2649 -0.3348 C 0 0 0 0 0 0 2.6728 3.9321 -0.7772 C 0 0 0 0 0 0 1.4591 3.2315 -0.9223 C 0 0 0 0 0 0 1.3822 1.8550 -0.6201 C 0 0 0 0 0 0 0.0810 1.1185 -0.7968 C 0 0 0 0 0 0 -0.7595 1.5227 -1.6020 O 0 0 0 0 0 0 -0.0987 0.0848 0.0235 N 0 0 0 0 0 0 -1.2908 -0.7119 0.2473 C 0 0 1 0 0 0 -2.1760 -0.1739 -0.0944 H 0 0 0 0 0 0 -1.1889 -2.0759 -0.4824 C 0 0 0 0 0 0 -1.1454 -1.9785 -2.0264 C 0 0 0 0 0 0 -1.0976 -3.3400 -2.7225 C 0 0 0 0 0 0 -0.1493 -4.1059 -2.4395 O 0 0 0 0 0 0 -1.3718 -0.8311 1.7802 C 0 0 0 0 0 0 -0.2857 -0.7552 2.4117 O 0 0 0 0 0 0 4.9752 3.9682 -0.2019 N 0 0 0 0 0 0 6.2412 3.4814 0.3203 C 0 0 0 0 0 0 7.3625 4.5002 0.2471 C 0 0 0 0 0 0 7.6685 5.1649 -0.9577 C 0 0 0 0 0 0 8.7381 6.0812 -0.9668 C 0 0 0 0 0 0 9.1323 6.8423 -2.1930 C 0 0 0 0 0 0 8.5475 6.7204 -3.2674 O 0 0 0 0 0 0 10.1738 7.6741 -2.0384 N 0 0 0 0 0 0 10.4430 8.1878 -2.8583 H 0 0 0 0 0 0 10.8529 7.8329 -0.8299 C 0 0 0 0 0 0 10.5482 7.1971 0.2554 N 0 0 0 0 0 0 9.4714 6.2931 0.2198 C 0 0 0 0 0 0 9.1877 5.6474 1.3686 N 0 0 0 0 0 0 8.1598 4.7720 1.3773 C 0 0 0 0 0 0 11.8894 8.7399 -0.9010 N 0 0 0 0 0 0 2.5183 0.1256 0.0263 H 0 0 0 0 0 0 4.6319 1.3360 0.2903 H 0 0 0 0 0 0 2.6968 4.9850 -1.0123 H 0 0 0 0 0 0 0.5738 3.7474 -1.2655 H 0 0 0 0 0 0 0.5176 -0.0516 0.8196 H 0 0 0 0 0 0 -0.3106 -2.6171 -0.1280 H 0 0 0 0 0 0 -2.0448 -2.6882 -0.1963 H 0 0 0 0 0 0 -2.0139 -1.4284 -2.3870 H 0 0 0 0 0 0 -0.2671 -1.4204 -2.3456 H 0 0 0 0 0 0 4.8985 4.9647 -0.3324 H 0 0 0 0 0 0 6.0979 3.1640 1.3548 H 0 0 0 0 0 0 6.5466 2.5980 -0.2428 H 0 0 0 0 0 0 7.0926 4.9737 -1.8523 H 0 0 0 0 0 0 7.9706 4.2739 2.3169 H 0 0 0 0 0 0 12.4498 8.9346 -0.0839 H 0 0 0 0 0 0 12.1715 9.2628 -1.7133 H 0 0 0 0 0 0 -1.9907 -3.5876 -3.5639 O 0 5 0 0 0 0 -2.5007 -0.9210 2.3083 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC01579968 > 10_S_9_16_12_11 > -49.1807 > 0.000151474 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01579968-38 $$$$ ZINC01603584 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.8280 2.9741 -2.5037 C 0 0 0 0 0 0 1.6049 1.4649 -2.5096 C 0 0 0 0 0 0 2.5717 0.7074 -2.5246 O 0 0 0 0 0 0 0.1496 0.9209 -2.4964 C 0 0 0 0 0 0 0.1729 -0.6409 -2.5052 C 0 0 0 0 0 0 -1.2016 -1.3360 -2.4938 C 0 0 0 0 0 0 -1.0842 -2.8008 -2.5031 C 0 0 0 0 0 0 -0.9899 -3.9523 -2.5104 N 0 0 0 0 0 0 -0.5867 1.4413 -1.2267 C 0 0 0 0 0 0 0.0112 1.0379 0.1392 C 0 0 0 0 0 0 -0.7868 1.6338 1.2801 C 0 0 0 0 0 0 -0.4260 2.8511 1.6716 N 0 0 0 0 0 0 -1.2236 3.3153 2.6121 C 0 0 0 0 0 0 -2.2721 2.7381 3.1667 N 0 0 0 0 0 0 -2.4996 1.5496 2.6412 C 0 0 0 0 0 0 -1.8232 0.9181 1.7033 N 0 0 0 0 0 0 -3.5739 0.8795 3.1321 N 0 0 0 0 0 0 -0.9171 4.5559 3.0719 N 0 0 0 0 0 0 -0.6147 1.4551 -3.7436 C 0 0 0 0 0 0 -0.0474 1.0668 -5.1268 C 0 0 0 0 0 0 -0.8706 1.6750 -6.2430 C 0 0 0 0 0 0 -1.9162 0.9634 -6.6503 N 0 0 0 0 0 0 -2.6137 1.6046 -7.5660 C 0 0 0 0 0 0 -2.3983 2.7987 -8.0838 N 0 0 0 0 0 0 -1.3376 3.3704 -7.5469 C 0 0 0 0 0 0 -0.5190 2.8965 -6.6296 N 0 0 0 0 0 0 -1.0418 4.6159 -8.0003 N 0 0 0 0 0 0 -3.6987 0.9394 -8.0397 N 0 0 0 0 0 0 1.4024 3.4274 -1.6093 H 0 0 0 0 0 0 2.8964 3.1897 -2.5145 H 0 0 0 0 0 0 1.3823 3.4373 -3.3831 H 0 0 0 0 0 0 0.7285 -1.0017 -3.3719 H 0 0 0 0 0 0 0.7476 -1.0111 -1.6551 H 0 0 0 0 0 0 -1.7755 -1.0730 -1.6061 H 0 0 0 0 0 0 -1.7950 -1.0633 -3.3655 H 0 0 0 0 0 0 -1.6286 1.1215 -1.2473 H 0 0 0 0 0 0 -0.6428 2.5305 -1.2566 H 0 0 0 0 0 0 0.0203 -0.0454 0.2584 H 0 0 0 0 0 0 1.0474 1.3651 0.2320 H 0 0 0 0 0 0 -3.6280 -0.1046 2.9313 H 0 0 0 0 0 0 -3.9705 1.2244 3.9901 H 0 0 0 0 0 0 -1.3561 4.8426 3.9307 H 0 0 0 0 0 0 -0.0035 4.9118 2.8484 H 0 0 0 0 0 0 -1.6560 1.1349 -3.7033 H 0 0 0 0 0 0 -0.6700 2.5440 -3.7005 H 0 0 0 0 0 0 0.9864 1.3953 -5.2391 H 0 0 0 0 0 0 -0.0410 -0.0152 -5.2580 H 0 0 0 0 0 0 -0.1233 4.9698 -7.7936 H 0 0 0 0 0 0 -1.5000 4.9116 -8.8458 H 0 0 0 0 0 0 -4.1145 1.2932 -8.8848 H 0 0 0 0 0 0 -3.7481 -0.0468 -7.8481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 3 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01603584 > -441.861 > 6.20819e-05 > 1 > ZINC01603584-39 $$$$ ZINC01622135 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.7758 7.7987 0.3112 C 0 0 0 0 0 0 2.6576 9.2019 0.2626 C 0 0 0 0 0 0 3.8104 10.0041 0.3640 C 0 0 0 0 0 0 5.0816 9.4119 0.4893 C 0 0 0 0 0 0 5.1974 8.0078 0.5407 C 0 0 0 0 0 0 4.0411 7.1914 0.4698 C 0 0 0 0 0 0 4.0802 5.7723 0.5233 N 0 0 0 0 0 0 5.0019 4.9642 1.0713 C 0 0 0 0 0 0 6.0366 5.3594 1.6096 O 0 0 0 0 0 0 4.5806 3.5854 0.9454 C 0 0 0 0 0 0 5.2525 2.5823 1.5356 C 0 0 0 0 0 0 4.8258 1.1069 1.4369 C 0 0 0 0 0 0 3.6218 0.9077 1.1609 O 0 0 0 0 0 0 3.6517 11.7890 0.3194 S 0 0 0 0 0 0 2.3044 12.1328 0.8045 O 0 0 0 0 0 0 4.8384 12.3708 0.9677 O 0 0 0 0 0 0 3.7211 12.1830 -1.4279 C 0 0 0 0 0 0 4.9558 12.4815 -2.0351 C 0 0 0 0 0 0 5.0007 12.8069 -3.4061 C 0 0 0 0 0 0 3.8097 12.8376 -4.1737 C 0 0 0 0 0 0 2.5829 12.5039 -3.5583 C 0 0 0 0 0 0 2.5355 12.1811 -2.1876 C 0 0 0 0 0 0 3.7772 13.1643 -5.5559 N 0 0 0 0 0 0 4.6356 13.9015 -6.2787 C 0 0 0 0 0 0 5.6660 14.4039 -5.8286 O 0 0 0 0 0 0 4.1529 14.0221 -7.6378 C 0 0 0 0 0 0 4.7507 14.8259 -8.5335 C 0 0 0 0 0 0 4.2568 14.9914 -9.9817 C 0 0 0 0 0 0 3.0566 14.7003 -10.1821 O 0 0 0 0 0 0 1.8837 7.1924 0.2474 H 0 0 0 0 0 0 1.6877 9.6676 0.1659 H 0 0 0 0 0 0 5.9613 10.0350 0.5619 H 0 0 0 0 0 0 6.1819 7.5736 0.6395 H 0 0 0 0 0 0 3.2654 5.2812 0.1944 H 0 0 0 0 0 0 3.7030 3.3217 0.3721 H 0 0 0 0 0 0 6.1379 2.7890 2.1172 H 0 0 0 0 0 0 5.8612 12.4760 -1.4456 H 0 0 0 0 0 0 5.9581 13.0353 -3.8521 H 0 0 0 0 0 0 1.6656 12.5141 -4.1292 H 0 0 0 0 0 0 1.5942 11.9497 -1.7109 H 0 0 0 0 0 0 2.9533 12.8963 -6.0683 H 0 0 0 0 0 0 3.2872 13.4678 -7.9721 H 0 0 0 0 0 0 5.6211 15.3995 -8.2538 H 0 0 0 0 0 0 5.7310 0.2651 1.6068 O 0 5 0 0 0 0 5.1123 15.3637 -10.8103 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 M CHG 2 44 -1 45 -1 M END > ZINC01622135 > -38.129 > 8.16049e-05 > 1 > ZINC01622135-40 $$$$ ZINC01631145 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.5642 5.3193 -0.4833 C 0 0 0 0 0 0 -1.4829 4.4299 -0.5906 C 0 0 0 0 0 0 -1.5037 3.4633 -1.6131 C 0 0 0 0 0 0 -2.4640 3.4959 -2.6422 C 0 0 0 0 0 0 -3.5374 4.3976 -2.5368 C 0 0 0 0 0 0 -3.6403 5.2132 -1.3917 C 0 0 0 0 0 0 -5.0045 5.5907 -0.9294 C 0 0 0 0 0 0 -5.7735 6.2904 -1.5889 O 0 0 0 0 0 0 -5.2916 4.8585 0.1409 N 0 0 0 0 0 0 -6.5605 4.5180 0.7337 C 0 0 1 0 0 0 -7.3667 4.6107 0.0053 H 0 0 0 0 0 0 -6.4105 3.0522 1.2323 C 0 0 0 0 0 0 -6.0090 1.9915 0.1563 C 0 0 0 0 0 0 -4.5137 1.8133 -0.1645 C 0 0 0 0 0 0 -4.2158 1.1120 -1.1591 O 0 0 0 0 0 0 -6.8376 5.4369 1.9383 C 0 0 0 0 0 0 -5.8572 5.9185 2.5553 O 0 0 0 0 0 0 -0.6452 2.3308 -1.4876 N 0 0 0 0 0 0 -1.1241 0.9590 -1.3474 C 0 0 0 0 0 0 0.1315 0.2028 -0.9130 C 0 0 0 0 0 0 1.1568 1.2554 -0.7494 N 0 3 0 0 0 0 0.6311 2.4372 -1.1147 C 0 0 0 0 0 0 2.4364 1.0846 -0.2155 C 0 0 0 0 0 0 3.1036 2.1486 0.2954 C 0 0 0 0 0 0 4.3808 2.0436 0.8533 N 0 0 0 0 0 0 4.9470 0.8853 0.9024 C 0 0 0 0 0 0 4.3159 -0.2491 0.3934 N 0 0 0 0 0 0 4.7692 -1.1463 0.4296 H 0 0 0 0 0 0 3.0926 -0.2347 -0.1801 C 0 0 0 0 0 0 2.6246 -1.2766 -0.6330 O 0 0 0 0 0 0 6.1900 0.6550 1.4381 N 0 0 0 0 0 0 -2.6776 5.9175 0.4114 H 0 0 0 0 0 0 -0.7654 4.3814 0.2132 H 0 0 0 0 0 0 -2.4911 2.7323 -3.4044 H 0 0 0 0 0 0 -4.3867 4.2955 -3.1976 H 0 0 0 0 0 0 -4.5336 4.3053 0.5249 H 0 0 0 0 0 0 -5.6955 3.0177 2.0569 H 0 0 0 0 0 0 -7.3627 2.7551 1.6719 H 0 0 0 0 0 0 -6.3554 1.0153 0.4915 H 0 0 0 0 0 0 -6.5380 2.1963 -0.7738 H 0 0 0 0 0 0 -1.8780 0.9079 -0.5637 H 0 0 0 0 0 0 -1.5594 0.5849 -2.2742 H 0 0 0 0 0 0 -0.0368 -0.3319 0.0228 H 0 0 0 0 0 0 0.4207 -0.5156 -1.6802 H 0 0 0 0 0 0 1.1550 3.3848 -1.1178 H 0 0 0 0 0 0 2.6818 3.1412 0.3276 H 0 0 0 0 0 0 6.6507 -0.2378 1.5211 H 0 0 0 0 0 0 6.7257 1.4069 1.8498 H 0 0 0 0 0 0 -3.6478 2.3552 0.5595 O 0 5 0 0 0 0 -8.0362 5.6203 2.2449 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M CHG 3 21 1 49 -1 50 -1 M END > ZINC01631145 > 10_S_9_16_12_11 > -75.5538 > 0.00011219 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01631145-41 $$$$ ZINC01641321 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -0.3571 0.2563 0.2835 C 0 0 0 0 0 0 -0.1911 1.6560 0.2988 C 0 0 0 0 0 0 0.9655 2.2301 -0.2631 C 0 0 0 0 0 0 1.9659 1.4134 -0.8252 C 0 0 0 0 0 0 1.7958 0.0145 -0.8425 C 0 0 0 0 0 0 0.6328 -0.5728 -0.3001 C 0 0 0 0 0 0 0.5445 -1.9871 -0.3598 N 0 0 0 0 0 0 -0.4982 -2.8104 -0.1871 C 0 0 0 0 0 0 -1.6394 -2.4512 0.1080 O 0 0 0 0 0 0 -0.1974 -4.3034 -0.3403 C 0 0 0 0 0 0 0.1575 -4.7224 -1.7876 C 0 0 0 0 0 0 1.6040 -4.4175 -2.1862 C 0 0 0 0 0 0 2.2763 -3.6566 -1.4525 O 0 0 0 0 0 0 1.1700 4.0115 -0.2456 S 0 0 0 0 0 0 2.1740 4.3673 -1.2629 O 0 0 0 0 0 0 -0.1694 4.6222 -0.2944 O 0 0 0 0 0 0 1.8769 4.3457 1.3681 C 0 0 0 0 0 0 1.0380 4.6969 2.4437 C 0 0 0 0 0 0 1.6003 4.9657 3.7077 C 0 0 0 0 0 0 2.9957 4.8838 3.9034 C 0 0 0 0 0 0 3.8284 4.5073 2.8205 C 0 0 0 0 0 0 3.2688 4.2417 1.5543 C 0 0 0 0 0 0 3.4753 5.1705 5.2069 N 0 0 0 0 0 0 4.7117 5.4359 5.6495 C 0 0 0 0 0 0 5.7252 5.4445 4.9488 O 0 0 0 0 0 0 4.8351 5.7065 7.1510 C 0 0 0 0 0 0 4.1671 7.0277 7.6033 C 0 0 0 0 0 0 2.6486 6.9303 7.7729 C 0 0 0 0 0 0 2.0599 5.9283 7.3051 O 0 0 0 0 0 0 -1.2501 -0.1622 0.7221 H 0 0 0 0 0 0 -0.9498 2.2916 0.7309 H 0 0 0 0 0 0 2.8510 1.8606 -1.2531 H 0 0 0 0 0 0 2.5573 -0.6155 -1.2846 H 0 0 0 0 0 0 1.3704 -2.4988 -0.7183 H 0 0 0 0 0 0 0.6047 -4.5784 0.3459 H 0 0 0 0 0 0 -1.0751 -4.8605 -0.0152 H 0 0 0 0 0 0 0.0079 -5.7951 -1.9026 H 0 0 0 0 0 0 -0.5048 -4.2371 -2.5041 H 0 0 0 0 0 0 -0.0289 4.7735 2.2939 H 0 0 0 0 0 0 0.9596 5.2476 4.5336 H 0 0 0 0 0 0 4.8973 4.4190 2.9410 H 0 0 0 0 0 0 3.9021 3.9674 0.7235 H 0 0 0 0 0 0 2.7691 5.3373 5.9457 H 0 0 0 0 0 0 4.4221 4.8603 7.7017 H 0 0 0 0 0 0 5.8943 5.7407 7.4027 H 0 0 0 0 0 0 4.5822 7.3354 8.5620 H 0 0 0 0 0 0 4.3822 7.8307 6.8986 H 0 0 0 0 0 0 2.0108 -4.9486 -3.2377 O 0 5 0 0 0 0 2.0970 7.8786 8.3642 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01641321 > -64.0831 > 9.38973e-05 > 1 > ZINC01641321-42 $$$$ ZINC01655538 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0381 7.1228 2.7209 C 0 0 0 0 0 0 1.1742 5.7698 2.3505 C 0 0 0 0 0 0 0.9172 5.3661 1.0251 C 0 0 0 0 0 0 0.5167 6.3304 0.0746 C 0 0 0 0 0 0 0.3801 7.6821 0.4466 C 0 0 0 0 0 0 0.6509 8.0938 1.7718 C 0 0 0 0 0 0 0.4902 9.5320 2.1871 C 0 0 0 0 0 0 0.2287 9.8185 3.3567 O 0 0 0 0 0 0 0.7245 10.4257 1.2275 N 0 0 0 0 0 0 0.8205 11.8707 1.3208 C 0 0 2 0 0 0 1.0113 12.1722 2.3516 H 0 0 0 0 0 0 -0.4777 12.5440 0.8058 C 0 0 0 0 0 0 -1.7406 12.2398 1.6470 C 0 0 0 0 0 0 -2.9965 12.9480 1.1357 C 0 0 0 0 0 0 -3.5881 13.7152 1.9283 O 0 0 0 0 0 0 2.0688 12.2133 0.4872 C 0 0 0 0 0 0 2.3636 11.4183 -0.4428 O 0 0 0 0 0 0 1.0564 4.0690 0.6961 N 0 0 0 0 0 0 0.8781 3.4503 -0.6067 C 0 0 0 0 0 0 1.1696 1.9737 -0.5582 C 0 0 0 0 0 0 1.5727 1.3653 0.7001 N 0 0 0 0 0 0 1.8226 0.1104 0.7488 C 0 0 0 0 0 0 2.2522 -0.6468 1.9990 C 0 0 0 0 0 0 2.3767 -0.0319 3.0592 O 0 0 0 0 0 0 2.4907 -2.0272 1.8918 N 0 0 0 0 0 0 2.3377 -2.6057 0.7391 C 0 0 0 0 0 0 1.9506 -2.0369 -0.4798 N 0 0 0 0 0 0 1.7082 -0.7636 -0.4799 C 0 0 0 0 0 0 1.3154 -0.0684 -1.6197 N 0 0 0 0 0 0 1.2179 -0.5813 -2.4797 H 0 0 0 0 0 0 1.0582 1.2581 -1.6405 N 0 0 0 0 0 0 2.5845 -3.9462 0.6994 N 0 0 0 0 0 0 1.2321 7.4270 3.7394 H 0 0 0 0 0 0 1.4764 5.0500 3.0958 H 0 0 0 0 0 0 0.3059 6.0564 -0.9471 H 0 0 0 0 0 0 0.0622 8.4060 -0.2914 H 0 0 0 0 0 0 1.1666 10.1405 0.3586 H 0 0 0 0 0 0 -0.3249 13.6236 0.7852 H 0 0 0 0 0 0 -0.6545 12.2539 -0.2308 H 0 0 0 0 0 0 -1.9481 11.1714 1.6456 H 0 0 0 0 0 0 -1.5718 12.5246 2.6850 H 0 0 0 0 0 0 1.3545 3.3969 1.3967 H 0 0 0 0 0 0 1.5391 3.9326 -1.3278 H 0 0 0 0 0 0 -0.1457 3.6131 -0.9454 H 0 0 0 0 0 0 2.4945 -4.4814 -0.1471 H 0 0 0 0 0 0 2.8707 -4.4676 1.5107 H 0 0 0 0 0 0 -3.3780 12.6880 -0.0274 O 0 5 0 0 0 0 2.7486 13.2076 0.8198 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01655538 > 10_R_9_16_12_11 > -12.4542 > 8.39344e-05 > 1 > 10_R_9_16_12_11 > 10_R_9_16_12_11 > ZINC01655538-43 $$$$ ZINC01663617 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.1321 -2.7639 -1.5511 C 0 0 0 0 0 0 1.2270 -4.1644 -1.4310 C 0 0 0 0 0 0 0.1308 -4.9202 -0.9534 C 0 0 0 0 0 0 -1.0523 -4.2470 -0.5774 C 0 0 0 0 0 0 -1.1496 -2.8465 -0.6967 C 0 0 0 0 0 0 -0.0581 -2.1011 -1.1872 C 0 0 0 0 0 0 -0.1667 -0.5947 -1.3093 C 0 0 0 0 0 0 0.0471 0.1086 0.0396 C 0 0 0 0 0 0 -0.0735 1.6250 -0.0699 C 0 0 0 0 0 0 1.1179 2.3708 -0.1823 C 0 0 0 0 0 0 1.0470 3.7675 -0.2901 C 0 0 0 0 0 0 -0.1138 4.4460 -0.2943 N 0 0 0 0 0 0 -1.2642 3.7511 -0.1940 C 0 0 0 0 0 0 -1.3071 2.3383 -0.0787 C 0 0 0 0 0 0 -2.6715 1.7002 0.0211 C 0 0 0 0 0 0 -2.8582 0.4916 0.1281 O 0 0 0 0 0 0 -3.7106 2.5452 -0.0163 N 0 0 0 0 0 0 -4.6156 2.1134 0.0461 H 0 0 0 0 0 0 -3.5751 3.9243 -0.1322 C 0 0 0 0 0 0 -2.4354 4.5273 -0.2152 N 0 0 0 0 0 0 -4.7818 4.5920 -0.1491 N 0 0 0 0 0 0 0.2249 -6.4149 -0.8009 C 0 0 0 0 0 0 -0.4584 -7.0010 0.0408 O 0 0 0 0 0 0 1.0226 -7.0237 -1.6774 N 0 0 0 0 0 0 1.2082 -8.4434 -1.9162 C 0 0 2 0 0 0 0.3615 -9.0068 -1.5218 H 0 0 0 0 0 0 2.5229 -8.9463 -1.2658 C 0 0 0 0 0 0 2.5514 -8.8636 0.2794 C 0 0 0 0 0 0 3.8383 -9.4153 0.8961 C 0 0 0 0 0 0 4.9204 -8.8871 0.5555 O 0 0 0 0 0 0 1.1859 -8.5699 -3.4503 C 0 0 0 0 0 0 1.5594 -7.5633 -4.1068 O 0 0 0 0 0 0 1.9811 -2.2094 -1.9221 H 0 0 0 0 0 0 2.1483 -4.6612 -1.7043 H 0 0 0 0 0 0 -1.8872 -4.8178 -0.1965 H 0 0 0 0 0 0 -2.0630 -2.3474 -0.4061 H 0 0 0 0 0 0 -1.1471 -0.3502 -1.7177 H 0 0 0 0 0 0 0.5630 -0.2358 -2.0356 H 0 0 0 0 0 0 1.0402 -0.1445 0.4126 H 0 0 0 0 0 0 -0.6351 -0.2762 0.7966 H 0 0 0 0 0 0 2.0813 1.8818 -0.1884 H 0 0 0 0 0 0 1.9479 4.3567 -0.3762 H 0 0 0 0 0 0 -4.8072 5.5973 -0.2356 H 0 0 0 0 0 0 -5.6950 4.1712 -0.1004 H 0 0 0 0 0 0 1.3687 -6.5211 -2.4892 H 0 0 0 0 0 0 2.6824 -9.9837 -1.5619 H 0 0 0 0 0 0 3.3692 -8.3922 -1.6741 H 0 0 0 0 0 0 2.4533 -7.8295 0.6046 H 0 0 0 0 0 0 1.7013 -9.4041 0.6945 H 0 0 0 0 0 0 3.7252 -10.3370 1.7356 O 0 5 0 0 0 0 0.7382 -9.6236 -3.9514 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01663617 > 25_R_24_31_27_26 > -44.4747 > 7.9077e-05 > 1 > 25_R_24_31_27_26 > 25_R_24_31_27_26 > ZINC01663617-44 $$$$ ZINC01673384 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.6524 7.0629 -0.1187 C 0 0 0 0 0 0 -1.4794 7.4643 -0.7827 C 0 0 0 0 0 0 -0.2227 7.0137 -0.3351 C 0 0 0 0 0 0 -0.1216 6.1527 0.7862 C 0 0 0 0 0 0 -1.3116 5.7578 1.4436 C 0 0 0 0 0 0 -2.5674 6.2089 0.9953 C 0 0 0 0 0 0 1.2380 5.6434 1.2992 C 0 0 0 0 0 0 1.2857 4.0989 1.2389 C 0 0 0 0 0 0 1.0657 3.5023 -0.1640 C 0 0 0 0 0 0 1.1277 1.9910 -0.1277 C 0 0 0 0 0 0 -0.0155 1.3637 0.1284 N 0 0 0 0 0 0 0.1526 0.0599 0.2124 C 0 0 0 0 0 0 1.2616 -0.6419 0.0792 N 0 0 0 0 0 0 2.2998 0.1411 -0.1436 C 0 0 0 0 0 0 2.3346 1.4525 -0.2616 N 0 0 0 0 0 0 3.4980 -0.4846 -0.2747 N 0 0 0 0 0 0 -0.9744 -0.6545 0.4656 N 0 0 0 0 0 0 1.4616 6.1001 2.7596 C 0 0 0 0 0 0 1.4281 7.6256 2.9695 C 0 0 0 0 0 0 1.6541 7.9793 4.4231 C 0 0 0 0 0 0 0.5701 8.0247 5.1904 N 0 0 0 0 0 0 0.8740 8.2666 6.4491 C 0 0 0 0 0 0 2.0613 8.4550 6.9923 N 0 0 0 0 0 0 3.0213 8.3487 6.0935 C 0 0 0 0 0 0 2.9202 8.1149 4.8012 N 0 0 0 0 0 0 4.2883 8.5053 6.5568 N 0 0 0 0 0 0 -0.1841 8.3356 7.2977 N 0 0 0 0 0 0 2.3557 6.1652 0.4833 C 0 0 0 0 0 0 3.2304 6.5731 -0.1547 N 0 0 0 0 0 0 -3.6161 7.4096 -0.4635 H 0 0 0 0 0 0 -1.5432 8.1206 -1.6390 H 0 0 0 0 0 0 0.6521 7.3472 -0.8753 H 0 0 0 0 0 0 -1.2744 5.1025 2.3017 H 0 0 0 0 0 0 -3.4672 5.8989 1.5074 H 0 0 0 0 0 0 0.5451 3.6713 1.9152 H 0 0 0 0 0 0 2.2538 3.7552 1.6069 H 0 0 0 0 0 0 1.8166 3.8711 -0.8640 H 0 0 0 0 0 0 0.0972 3.8026 -0.5661 H 0 0 0 0 0 0 3.4800 -1.4804 -0.4157 H 0 0 0 0 0 0 4.2523 0.0530 -0.6671 H 0 0 0 0 0 0 -1.8514 -0.1804 0.3328 H 0 0 0 0 0 0 -0.9266 -1.6471 0.3091 H 0 0 0 0 0 0 0.7187 5.6456 3.4155 H 0 0 0 0 0 0 2.4274 5.7298 3.1074 H 0 0 0 0 0 0 2.1897 8.1170 2.3626 H 0 0 0 0 0 0 0.4696 8.0399 2.6540 H 0 0 0 0 0 0 5.0087 8.6573 5.8713 H 0 0 0 0 0 0 4.3928 8.9031 7.4748 H 0 0 0 0 0 0 -0.0134 8.7401 8.2028 H 0 0 0 0 0 0 -1.0939 8.4362 6.8811 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 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 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 3 0 0 0 M END > ZINC01673384 > -442.402 > 6.66836e-05 > 1 > ZINC01673384-45 $$$$ ZINC01676501 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -9.0385 1.1578 0.7476 C 0 0 0 0 0 0 -7.6365 1.1463 0.6055 C 0 0 0 0 0 0 -6.9373 2.3301 0.2736 C 0 0 0 0 0 0 -7.6713 3.5253 0.0903 C 0 0 0 0 0 0 -9.0740 3.5356 0.2326 C 0 0 0 0 0 0 -9.7714 2.3480 0.5530 C 0 0 0 0 0 0 -11.2667 2.3439 0.7299 C 0 0 0 0 0 0 -11.8038 1.5112 1.4621 O 0 0 0 0 0 0 -11.9277 3.2309 -0.0115 N 0 0 0 0 0 0 -13.3574 3.3608 -0.2255 C 0 0 1 0 0 0 -13.8632 2.4264 0.0212 H 0 0 0 0 0 0 -13.9430 4.5159 0.6267 C 0 0 0 0 0 0 -13.8644 4.2910 2.1560 C 0 0 0 0 0 0 -14.5100 5.4114 2.9741 C 0 0 0 0 0 0 -14.1055 6.5802 2.7839 O 0 0 0 0 0 0 -13.4847 3.5782 -1.7444 C 0 0 0 0 0 0 -12.4966 4.0969 -2.3264 O 0 0 0 0 0 0 -5.5201 2.3173 0.1317 N 0 0 0 0 0 0 -4.7930 3.4389 -0.1706 N 0 0 0 0 0 0 -3.5621 2.9962 -0.2060 C 0 0 0 0 0 0 -2.2688 3.6756 -0.4771 C 0 0 0 0 0 0 -2.1465 4.8734 -0.7324 O 0 0 0 0 0 0 -1.2024 2.8524 -0.4196 N 0 0 0 0 0 0 -0.3195 3.2919 -0.6003 H 0 0 0 0 0 0 -1.2818 1.4803 -0.1313 C 0 0 0 0 0 0 -2.3883 0.8491 0.1124 N 0 0 0 0 0 0 -3.5606 1.6170 0.0758 C 0 0 0 0 0 0 -4.7716 1.1810 0.2890 N 0 0 0 0 0 0 -0.0574 0.8527 -0.1298 N 0 0 0 0 0 0 -9.5637 0.2492 1.0065 H 0 0 0 0 0 0 -7.1022 0.2205 0.7560 H 0 0 0 0 0 0 -7.1652 4.4459 -0.1597 H 0 0 0 0 0 0 -9.6156 4.4624 0.0974 H 0 0 0 0 0 0 -11.4578 3.7240 -0.7656 H 0 0 0 0 0 0 -13.4435 5.4512 0.3707 H 0 0 0 0 0 0 -14.9882 4.6572 0.3489 H 0 0 0 0 0 0 -14.3417 3.3466 2.4153 H 0 0 0 0 0 0 -12.8262 4.2142 2.4738 H 0 0 0 0 0 0 0.0008 -0.1365 0.0649 H 0 0 0 0 0 0 0.8357 1.2786 -0.3119 H 0 0 0 0 0 0 -15.3772 5.0827 3.8148 O 0 5 0 0 0 0 -14.5156 3.1654 -2.3173 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 39 1 0 0 0 29 40 1 0 0 0 M CHG 2 41 -1 42 -1 M END > ZINC01676501 > 10_S_9_16_12_11 > -9.47026 > 0.000107509 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01676501-46 $$$$ ZINC01698171 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.2732 1.6437 0.5078 C 0 0 0 0 0 0 3.5083 2.3117 0.6131 C 0 0 0 0 0 0 3.8807 3.2787 -0.3467 C 0 0 0 0 0 0 2.9999 3.5722 -1.4073 C 0 0 0 0 0 0 1.7642 2.9022 -1.5122 C 0 0 0 0 0 0 1.3956 1.9235 -0.5645 C 0 0 0 0 0 0 0.0665 1.2283 -0.6753 C 0 0 0 0 0 0 -0.9079 1.8125 -1.1527 O 0 0 0 0 0 0 0.0623 -0.0359 -0.2569 N 0 0 0 0 0 0 -1.0840 -0.8074 0.1870 C 0 0 1 0 0 0 -2.0181 -0.2555 0.0735 H 0 0 0 0 0 0 -1.1343 -2.1536 -0.5787 C 0 0 0 0 0 0 -1.4202 -1.9926 -2.0929 C 0 0 0 0 0 0 -1.5668 -3.3073 -2.8656 C 0 0 0 0 0 0 -1.0087 -4.3336 -2.4176 O 0 0 0 0 0 0 -0.7993 -1.0286 1.6873 C 0 0 0 0 0 0 0.4089 -1.0463 2.0427 O 0 0 0 0 0 0 5.0567 3.9296 -0.2720 N 0 0 0 0 0 0 6.1145 3.7385 0.7060 C 0 0 0 0 0 0 7.3333 4.6183 0.4712 C 0 0 0 0 0 0 8.4592 4.5267 1.3221 C 0 0 0 0 0 0 9.5594 5.2957 1.1384 N 0 0 0 0 0 0 9.5276 6.1584 0.0950 C 0 0 0 0 0 0 8.3993 6.2519 -0.7585 C 0 0 0 0 0 0 7.2987 5.4841 -0.5746 N 0 0 0 0 0 0 8.4520 7.2417 -1.8936 C 0 0 0 0 0 0 7.5218 7.3983 -2.6846 O 0 0 0 0 0 0 9.5850 7.9566 -1.9965 N 0 0 0 0 0 0 9.6216 8.6162 -2.7541 H 0 0 0 0 0 0 10.6664 7.8827 -1.1981 C 0 0 0 0 0 0 11.6490 8.5899 -1.3882 O 0 0 0 0 0 0 10.6227 7.0017 -0.1831 N 0 0 0 0 0 0 11.4262 6.9349 0.4224 H 0 0 0 0 0 0 1.9971 0.9167 1.2616 H 0 0 0 0 0 0 4.1502 2.0650 1.4439 H 0 0 0 0 0 0 3.2595 4.3106 -2.1505 H 0 0 0 0 0 0 1.0897 3.1308 -2.3250 H 0 0 0 0 0 0 0.8648 -0.3508 0.2769 H 0 0 0 0 0 0 -0.2014 -2.7013 -0.4373 H 0 0 0 0 0 0 -1.9115 -2.7810 -0.1406 H 0 0 0 0 0 0 -2.3351 -1.4177 -2.2308 H 0 0 0 0 0 0 -0.6212 -1.4241 -2.5658 H 0 0 0 0 0 0 5.2855 4.6150 -0.9819 H 0 0 0 0 0 0 5.7212 3.9442 1.7024 H 0 0 0 0 0 0 6.4291 2.6939 0.6918 H 0 0 0 0 0 0 8.4770 3.8348 2.1514 H 0 0 0 0 0 0 -2.2231 -3.2621 -3.9306 O 0 5 0 0 0 0 -1.7718 -1.0932 2.4688 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 32 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01698171 > 10_S_9_16_12_11 > -10.564 > 0.000136834 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC01698171-47 $$$$ ZINC01902554 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.5994 1.2962 -0.1338 C 0 0 0 0 0 0 4.7824 0.5741 0.1252 C 0 0 0 0 0 0 4.6686 -0.7971 0.4196 C 0 0 0 0 0 0 3.4959 -1.4528 0.4590 N 0 0 0 0 0 0 2.3659 -0.7487 0.2103 C 0 0 0 0 0 0 2.3626 0.6304 -0.0835 C 0 0 0 0 0 0 1.0968 1.3750 -0.3984 C 0 0 0 0 0 0 1.1361 2.3549 -1.1441 O 0 0 0 0 0 0 -0.0020 0.9634 0.2337 N 0 0 0 0 0 0 -1.3088 1.5943 0.2810 C 0 0 1 0 0 0 -1.2258 2.6543 0.0369 H 0 0 0 0 0 0 -2.2959 0.9087 -0.6986 C 0 0 0 0 0 0 -1.9246 1.0595 -2.1943 C 0 0 0 0 0 0 -2.9600 0.4693 -3.1549 C 0 0 0 0 0 0 -3.3895 -0.6824 -2.9208 O 0 0 0 0 0 0 -1.7140 1.4881 1.7625 C 0 0 0 0 0 0 -1.2015 0.5467 2.4222 O 0 0 0 0 0 0 6.1329 1.2576 0.0711 C 0 0 0 0 0 0 6.5610 1.8114 1.4407 C 0 0 0 0 0 0 7.9069 2.5605 1.4114 C 0 0 2 0 0 0 8.6281 1.9325 0.8855 H 0 0 0 0 0 0 8.4608 2.7795 2.8421 C 0 0 0 0 0 0 9.6709 3.7056 2.8460 C 0 0 0 0 0 0 9.9071 4.5457 1.8098 C 0 0 0 0 0 0 10.9987 5.4126 1.7645 N 0 0 0 0 0 0 11.8207 5.4140 2.7625 C 0 0 0 0 0 0 11.6373 4.5726 3.8617 N 0 0 0 0 0 0 10.6089 3.7036 3.9769 C 0 0 0 0 0 0 10.5173 2.9887 4.9745 O 0 0 0 0 0 0 12.9321 6.2210 2.8457 N 0 0 0 0 0 0 9.0791 4.6226 0.7079 N 0 0 0 0 0 0 7.8143 3.9043 0.6486 C 0 0 0 0 0 0 3.6395 2.3498 -0.3706 H 0 0 0 0 0 0 5.5490 -1.3888 0.6229 H 0 0 0 0 0 0 1.4459 -1.3147 0.2401 H 0 0 0 0 0 0 0.0391 0.3167 1.0183 H 0 0 0 0 0 0 -2.3854 -0.1496 -0.4503 H 0 0 0 0 0 0 -3.2895 1.3301 -0.5423 H 0 0 0 0 0 0 -1.7889 2.1136 -2.4342 H 0 0 0 0 0 0 -0.9753 0.5680 -2.3987 H 0 0 0 0 0 0 6.8750 0.5481 -0.2972 H 0 0 0 0 0 0 6.0780 2.0554 -0.6696 H 0 0 0 0 0 0 5.7847 2.4716 1.8313 H 0 0 0 0 0 0 6.6265 0.9792 2.1431 H 0 0 0 0 0 0 7.6997 3.2252 3.4830 H 0 0 0 0 0 0 8.7304 1.8214 3.2883 H 0 0 0 0 0 0 12.2806 4.5794 4.6318 H 0 0 0 0 0 0 13.5834 6.2569 3.6123 H 0 0 0 0 0 0 13.1501 6.8712 2.1051 H 0 0 0 0 0 0 9.2628 5.3208 0.0021 H 0 0 0 0 0 0 7.5513 3.7435 -0.3968 H 0 0 0 0 0 0 7.0342 4.5324 1.0817 H 0 0 0 0 0 0 -3.2832 1.1641 -4.1448 O 0 5 0 0 0 0 -2.4541 2.3749 2.2391 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01902554 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > -36.1562 > 5.75962e-05 > 1 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > ZINC01902554-48 $$$$ ZINC01902556 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.3676 4.4156 1.9896 C 0 0 0 0 0 0 6.7172 4.8115 1.9169 C 0 0 0 0 0 0 7.2383 5.1711 0.6616 C 0 0 0 0 0 0 6.5153 5.1472 -0.4725 N 0 0 0 0 0 0 5.2181 4.7615 -0.3946 C 0 0 0 0 0 0 4.5976 4.3804 0.8132 C 0 0 0 0 0 0 3.1451 4.0041 0.8774 C 0 0 0 0 0 0 2.5076 4.2100 1.9113 O 0 0 0 0 0 0 2.6494 3.3807 -0.1915 N 0 0 0 0 0 0 1.3551 2.7404 -0.3454 C 0 0 1 0 0 0 0.9348 2.4977 0.6315 H 0 0 0 0 0 0 0.3713 3.6507 -1.1251 C 0 0 0 0 0 0 -0.0066 4.9625 -0.3942 C 0 0 0 0 0 0 -1.0577 5.8015 -1.1254 C 0 0 0 0 0 0 -0.8969 6.0096 -2.3486 O 0 0 0 0 0 0 1.6819 1.4134 -1.0540 C 0 0 0 0 0 0 2.7263 1.3898 -1.7559 O 0 0 0 0 0 0 8.6822 5.6066 0.5194 C 0 0 0 0 0 0 9.5902 4.4603 0.0410 C 0 0 0 0 0 0 11.0724 4.8560 -0.1128 C 0 0 2 0 0 0 11.1139 5.7524 -0.7343 H 0 0 0 0 0 0 11.8727 3.7560 -0.8554 C 0 0 0 0 0 0 13.3718 4.0285 -0.8271 C 0 0 0 0 0 0 13.9109 4.8556 0.1006 C 0 0 0 0 0 0 15.2731 5.1498 0.1615 N 0 0 0 0 0 0 16.0552 4.6071 -0.7136 C 0 0 0 0 0 0 15.5659 3.7433 -1.6954 N 0 0 0 0 0 0 14.2631 3.4060 -1.8156 C 0 0 0 0 0 0 13.9098 2.6300 -2.7024 O 0 0 0 0 0 0 17.4143 4.8152 -0.7691 N 0 0 0 0 0 0 13.1550 5.4808 1.0717 N 0 0 0 0 0 0 11.7376 5.1973 1.2426 C 0 0 0 0 0 0 4.9289 4.1425 2.9386 H 0 0 0 0 0 0 7.3244 4.8383 2.8080 H 0 0 0 0 0 0 4.6693 4.7719 -1.3254 H 0 0 0 0 0 0 3.2506 3.0096 -0.9235 H 0 0 0 0 0 0 0.7868 3.8868 -2.1056 H 0 0 0 0 0 0 -0.5411 3.0869 -1.3230 H 0 0 0 0 0 0 -0.3782 4.7324 0.6038 H 0 0 0 0 0 0 0.8742 5.5882 -0.2630 H 0 0 0 0 0 0 8.7256 6.4378 -0.1856 H 0 0 0 0 0 0 9.0184 5.9977 1.4785 H 0 0 0 0 0 0 9.5000 3.6150 0.7242 H 0 0 0 0 0 0 9.2094 4.1088 -0.9196 H 0 0 0 0 0 0 11.7025 2.7814 -0.3976 H 0 0 0 0 0 0 11.5323 3.6837 -1.8894 H 0 0 0 0 0 0 16.1795 3.3232 -2.3694 H 0 0 0 0 0 0 17.8683 5.4273 -0.1076 H 0 0 0 0 0 0 18.0473 4.4156 -1.4422 H 0 0 0 0 0 0 13.6133 6.0723 1.7490 H 0 0 0 0 0 0 11.2623 6.0634 1.7027 H 0 0 0 0 0 0 11.6293 4.3629 1.9370 H 0 0 0 0 0 0 -1.9973 6.2652 -0.4402 O 0 5 0 0 0 0 0.9468 0.4273 -0.8332 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01902556 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > -39.0061 > 6.56032e-05 > 1 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > 10_S_9_16_12_11 > 20_R_32_22_19_21 > ZINC01902556-49 $$$$ ZINC01903391 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 15.6220 6.4514 0.8219 C 0 0 0 0 0 0 14.2998 5.7877 0.5003 C 0 0 0 0 0 0 13.3433 5.9901 1.5039 N 0 0 0 0 0 0 13.5587 6.5255 2.3258 H 0 0 0 0 0 0 12.1040 5.4850 1.4163 C 0 0 0 0 0 0 11.2761 5.6675 2.3054 O 0 0 0 0 0 0 11.8251 4.7084 0.1859 C 0 0 0 0 0 0 10.6888 4.0145 -0.3409 C 0 0 0 0 0 0 11.0703 3.4935 -1.5541 C 0 0 0 0 0 0 12.3871 3.8420 -1.7821 N 0 0 0 0 0 0 12.9231 3.5985 -2.6027 H 0 0 0 0 0 0 12.8452 4.5820 -0.7217 C 0 0 0 0 0 0 14.1192 5.1124 -0.5997 N 0 0 0 0 0 0 9.3258 3.8814 0.2913 C 0 0 0 0 0 0 8.4708 5.1384 0.0884 C 0 0 0 0 0 0 7.0943 5.0016 0.6474 C 0 0 0 0 0 0 6.6131 5.4839 1.8380 C 0 0 0 0 0 0 5.2401 5.1624 2.0575 C 0 0 0 0 0 0 4.6813 4.4443 1.0332 C 0 0 0 0 0 0 5.8565 4.1292 -0.2245 S 0 0 0 0 0 0 3.3092 3.9099 0.8893 C 0 0 0 0 0 0 2.5883 3.8205 1.8841 O 0 0 0 0 0 0 2.9231 3.5734 -0.3428 N 0 0 0 0 0 0 1.7111 2.8989 -0.7746 C 0 0 1 0 0 0 1.2559 2.3717 0.0648 H 0 0 0 0 0 0 0.6955 3.9084 -1.3715 C 0 0 0 0 0 0 0.1510 4.9506 -0.3631 C 0 0 0 0 0 0 -0.9260 5.8764 -0.9368 C 0 0 0 0 0 0 -0.7525 6.3477 -2.0832 O 0 0 0 0 0 0 2.2032 1.8411 -1.7820 C 0 0 0 0 0 0 3.2822 2.0856 -2.3827 O 0 0 0 0 0 0 15.8717 7.1741 0.0448 H 0 0 0 0 0 0 15.5997 6.9722 1.7795 H 0 0 0 0 0 0 16.4134 5.7025 0.8572 H 0 0 0 0 0 0 10.5132 2.9101 -2.2750 H 0 0 0 0 0 0 9.4427 3.6762 1.3559 H 0 0 0 0 0 0 8.8205 3.0154 -0.1387 H 0 0 0 0 0 0 8.3993 5.3590 -0.9773 H 0 0 0 0 0 0 8.9670 5.9963 0.5430 H 0 0 0 0 0 0 7.1918 6.0484 2.5536 H 0 0 0 0 0 0 4.6970 5.4584 2.9425 H 0 0 0 0 0 0 3.6021 3.5020 -1.0952 H 0 0 0 0 0 0 1.1483 4.4252 -2.2185 H 0 0 0 0 0 0 -0.1458 3.3516 -1.7854 H 0 0 0 0 0 0 -0.2595 4.4380 0.5062 H 0 0 0 0 0 0 0.9613 5.5796 0.0006 H 0 0 0 0 0 0 -1.9042 6.1397 -0.2008 O 0 5 0 0 0 0 1.5505 0.7810 -1.8953 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01903391 > 24_S_23_30_26_25 > 1.25975 > 4.88976e-05 > 1 > 24_S_23_30_26_25 > 24_S_23_30_26_25 > ZINC01903391-50 $$$$ ZINC02043482 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.4274 7.4881 -1.3562 C 0 0 0 0 0 0 3.2787 8.5968 -1.5312 C 0 0 0 0 0 0 4.6704 8.4131 -1.7077 C 0 0 0 0 0 0 5.1888 7.0993 -1.7257 C 0 0 0 0 0 0 4.3387 5.9888 -1.5526 C 0 0 0 0 0 0 2.9545 6.1803 -1.3663 C 0 0 0 0 0 0 2.0407 4.9859 -1.1757 C 0 0 0 0 0 0 2.0333 4.4899 0.2762 C 0 0 0 0 0 0 1.1033 3.3179 0.4706 C 0 0 0 0 0 0 -0.1553 3.3593 1.0222 C 0 0 0 0 0 0 -0.6767 2.0799 1.0104 N 0 0 0 0 0 0 -1.5887 1.8120 1.3510 H 0 0 0 0 0 0 0.2422 1.2268 0.4549 C 0 0 0 0 0 0 1.3501 1.9541 0.1121 C 0 0 0 0 0 0 2.4707 1.2187 -0.5116 C 0 0 0 0 0 0 3.5210 1.7539 -0.8606 O 0 0 0 0 0 0 2.2678 -0.0978 -0.6792 N 0 0 0 0 0 0 3.0221 -0.6029 -1.1048 H 0 0 0 0 0 0 1.0833 -0.7330 -0.2875 C 0 0 0 0 0 0 0.0712 -0.1346 0.2700 N 0 0 0 0 0 0 1.0830 -2.0831 -0.5503 N 0 0 0 0 0 0 5.5911 9.5863 -1.9155 C 0 0 0 0 0 0 6.6602 9.4478 -2.5124 O 0 0 0 0 0 0 5.1970 10.7290 -1.3551 N 0 0 0 0 0 0 5.9276 11.9744 -1.1981 C 0 0 1 0 0 0 7.0013 11.7820 -1.2106 H 0 0 0 0 0 0 5.5655 12.9940 -2.3076 C 0 0 0 0 0 0 6.0451 12.5992 -3.7202 C 0 0 0 0 0 0 5.7301 13.6336 -4.7589 C 0 0 0 0 0 0 4.5786 13.6580 -5.4497 N 0 5 0 0 0 0 4.7185 14.7172 -6.2597 N 0 0 0 0 0 0 5.9052 15.2969 -6.0443 N 0 0 0 0 0 0 6.5680 14.6299 -5.0884 N 0 0 0 0 0 0 5.5584 12.4402 0.2188 C 0 0 0 0 0 0 4.4431 12.0632 0.6624 O 0 0 0 0 0 0 1.3695 7.6530 -1.2158 H 0 0 0 0 0 0 2.8576 9.5931 -1.5307 H 0 0 0 0 0 0 6.2491 6.9500 -1.8729 H 0 0 0 0 0 0 4.7534 4.9912 -1.5627 H 0 0 0 0 0 0 2.3635 4.1862 -1.8432 H 0 0 0 0 0 0 1.0295 5.2537 -1.4836 H 0 0 0 0 0 0 1.7349 5.2992 0.9437 H 0 0 0 0 0 0 3.0401 4.1961 0.5755 H 0 0 0 0 0 0 -0.7239 4.1890 1.4185 H 0 0 0 0 0 0 0.2799 -2.6467 -0.3173 H 0 0 0 0 0 0 1.8259 -2.6011 -0.9886 H 0 0 0 0 0 0 4.4190 10.7425 -0.6997 H 0 0 0 0 0 0 4.4882 13.1610 -2.3212 H 0 0 0 0 0 0 6.0109 13.9564 -2.0521 H 0 0 0 0 0 0 7.1167 12.4059 -3.6827 H 0 0 0 0 0 0 5.5950 11.6465 -3.9944 H 0 0 0 0 0 0 6.4044 13.0939 0.8638 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 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 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 34 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 M CHG 2 30 -1 52 -1 M END > ZINC02043482 > 25_S_24_34_27_26 > -32.6832 > 8.14573e-05 > 1 > 25_S_24_34_27_26 > 25_S_24_34_27_26 > ZINC02043482-51 $$$$ ZINC02043482 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.6364 7.3399 -1.5325 C 0 0 0 0 0 0 3.4350 8.4904 -1.6758 C 0 0 0 0 0 0 4.8357 8.3762 -1.8338 C 0 0 0 0 0 0 5.4166 7.0888 -1.8725 C 0 0 0 0 0 0 4.6183 5.9352 -1.7295 C 0 0 0 0 0 0 3.2247 6.0587 -1.5555 C 0 0 0 0 0 0 2.3571 4.8282 -1.3777 C 0 0 0 0 0 0 2.3019 4.3756 0.0871 C 0 0 0 0 0 0 1.2437 3.3254 0.3195 C 0 0 0 0 0 0 -0.0180 3.5629 0.8183 C 0 0 0 0 0 0 -0.7018 2.3645 0.8783 N 0 0 0 0 0 0 -1.6512 2.2607 1.2053 H 0 0 0 0 0 0 0.1396 1.3833 0.4153 C 0 0 0 0 0 0 1.3388 1.9174 0.0624 C 0 0 0 0 0 0 2.3904 0.9900 -0.4719 C 0 0 0 0 0 0 3.4865 1.4358 -0.8026 O 0 0 0 0 0 0 2.0763 -0.3781 -0.5762 N 0 0 0 0 0 0 -0.9960 -0.3254 0.5509 H 0 0 0 0 0 0 0.9049 -0.7913 -0.2160 C 0 0 0 0 0 0 -0.0944 0.0265 0.2817 N 0 0 0 0 0 0 0.5892 -2.1222 -0.3171 N 0 0 0 0 0 0 5.6979 9.5993 -1.9963 C 0 0 0 0 0 0 6.7672 9.5409 -2.6054 O 0 0 0 0 0 0 5.2494 10.6940 -1.3829 N 0 0 0 0 0 0 5.9101 11.9705 -1.1769 C 0 0 1 0 0 0 6.9927 11.8459 -1.2268 H 0 0 0 0 0 0 5.4519 13.0218 -2.2188 C 0 0 0 0 0 0 5.9046 12.7299 -3.6647 C 0 0 0 0 0 0 5.4771 13.7878 -4.6377 C 0 0 0 0 0 0 4.3003 13.7622 -5.2845 N 0 5 0 0 0 0 4.3322 14.8678 -6.0422 N 0 0 0 0 0 0 5.4821 15.5215 -5.8391 N 0 0 0 0 0 0 6.2279 14.8581 -4.9439 N 0 0 0 0 0 0 5.5494 12.3393 0.2706 C 0 0 0 0 0 0 4.4649 11.8815 0.7148 O 0 0 0 0 0 0 1.5707 7.4529 -1.4012 H 0 0 0 0 0 0 2.9674 9.4655 -1.6621 H 0 0 0 0 0 0 6.4848 6.9937 -2.0070 H 0 0 0 0 0 0 5.0802 4.9586 -1.7492 H 0 0 0 0 0 0 2.7301 4.0194 -2.0078 H 0 0 0 0 0 0 1.3530 5.0591 -1.7345 H 0 0 0 0 0 0 2.0848 5.2312 0.7281 H 0 0 0 0 0 0 3.2754 3.9949 0.3993 H 0 0 0 0 0 0 -0.4829 4.4882 1.1312 H 0 0 0 0 0 0 -0.2830 -2.5625 -0.0824 H 0 0 0 0 0 0 1.2800 -2.7639 -0.6789 H 0 0 0 0 0 0 4.4813 10.6328 -0.7189 H 0 0 0 0 0 0 4.3666 13.1224 -2.1905 H 0 0 0 0 0 0 5.8468 13.9957 -1.9266 H 0 0 0 0 0 0 6.9878 12.6132 -3.6739 H 0 0 0 0 0 0 5.5129 11.7612 -3.9710 H 0 0 0 0 0 0 6.3736 13.0034 0.9331 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 34 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 M CHG 2 30 -1 52 -1 M END > ZINC02043482 > 25_S_24_34_27_26 > -36.3956 > 0.000131524 > 1 > 25_S_24_34_27_26 > 25_S_24_34_27_26 > ZINC02043482-52 $$$$ ZINC02043482 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.5739 7.3653 -1.5920 C 0 0 0 0 0 0 3.4134 8.4854 -1.7405 C 0 0 0 0 0 0 4.8006 8.3180 -1.9581 C 0 0 0 0 0 0 5.3261 7.0106 -2.0525 C 0 0 0 0 0 0 4.4877 5.8874 -1.9039 C 0 0 0 0 0 0 3.1083 6.0628 -1.6674 C 0 0 0 0 0 0 2.1998 4.8657 -1.4810 C 0 0 0 0 0 0 1.9611 4.5632 0.0053 C 0 0 0 0 0 0 1.0260 3.4070 0.2050 C 0 0 0 0 0 0 -0.3111 3.5073 0.5051 C 0 0 0 0 0 0 -0.8493 2.2334 0.6032 N 0 0 0 0 0 0 -1.8125 2.0298 0.8149 H 0 0 0 0 0 0 0.1179 1.2817 0.3725 C 0 0 0 0 0 0 1.3159 1.9963 0.1197 C 0 0 0 0 0 0 2.4330 1.1735 -0.1425 C 0 0 0 0 0 0 3.6530 1.7190 -0.4058 O 0 0 0 0 0 0 2.2877 -0.1672 -0.1353 N 0 0 0 0 0 0 3.6144 2.6603 -0.3379 H 0 0 0 0 0 0 1.0940 -0.6752 0.1249 C 0 0 0 0 0 0 -0.0524 -0.0648 0.3824 N 0 0 0 0 0 0 1.0308 -2.0299 0.1140 N 0 0 0 0 0 0 5.7068 9.5075 -2.1249 C 0 0 0 0 0 0 6.7442 9.4216 -2.7837 O 0 0 0 0 0 0 5.3343 10.5982 -1.4576 N 0 0 0 0 0 0 6.0593 11.8358 -1.2370 C 0 0 1 0 0 0 7.1320 11.6699 -1.3461 H 0 0 0 0 0 0 5.5940 12.9439 -2.2145 C 0 0 0 0 0 0 5.9643 12.6880 -3.6904 C 0 0 0 0 0 0 5.5112 13.7836 -4.6075 C 0 0 0 0 0 0 4.3033 13.8002 -5.1942 N 0 5 0 0 0 0 4.3203 14.9273 -5.9198 N 0 0 0 0 0 0 5.4924 15.5521 -5.7562 N 0 0 0 0 0 0 6.2681 14.8476 -4.9197 N 0 0 0 0 0 0 5.7833 12.1572 0.2402 C 0 0 0 0 0 0 4.7053 11.7194 0.7197 O 0 0 0 0 0 0 1.5195 7.5184 -1.4159 H 0 0 0 0 0 0 2.9885 9.4788 -1.6850 H 0 0 0 0 0 0 6.3833 6.8782 -2.2352 H 0 0 0 0 0 0 4.9147 4.8981 -1.9722 H 0 0 0 0 0 0 2.6301 4.0009 -1.9870 H 0 0 0 0 0 0 1.2506 5.0687 -1.9788 H 0 0 0 0 0 0 1.5570 5.4552 0.4877 H 0 0 0 0 0 0 2.9136 4.3765 0.5025 H 0 0 0 0 0 0 -0.9189 4.3916 0.6532 H 0 0 0 0 0 0 0.1152 -2.4366 0.0329 H 0 0 0 0 0 0 1.8117 -2.5012 -0.3118 H 0 0 0 0 0 0 4.5970 10.5470 -0.7583 H 0 0 0 0 0 0 4.5159 13.0830 -2.1288 H 0 0 0 0 0 0 6.0398 13.8910 -1.9077 H 0 0 0 0 0 0 7.0426 12.5481 -3.7600 H 0 0 0 0 0 0 5.5348 11.7386 -4.0058 H 0 0 0 0 0 0 6.6654 12.7587 0.8872 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 34 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 M CHG 2 30 -1 52 -1 M END > ZINC02043482 > 25_S_24_34_27_26 > -111.032 > 7.64245e-05 > 1 > 25_S_24_34_27_26 > 25_S_24_34_27_26 > ZINC02043482-53 $$$$ ZINC02047808 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.4667 1.0932 -0.1789 C 0 0 0 0 0 0 3.6876 1.7737 0.0043 C 0 0 0 0 0 0 3.7623 3.1739 -0.1824 C 0 0 0 0 0 0 2.5952 3.8753 -0.5499 C 0 0 0 0 0 0 1.3762 3.1942 -0.7334 C 0 0 0 0 0 0 1.2966 1.7991 -0.5407 C 0 0 0 0 0 0 -0.0108 1.0857 -0.7606 C 0 0 0 0 0 0 -0.8557 1.5577 -1.5232 O 0 0 0 0 0 0 -0.1911 -0.0070 -0.0213 N 0 0 0 0 0 0 -1.3899 -0.8059 0.1535 C 0 0 1 0 0 0 -2.2726 -0.2321 -0.1321 H 0 0 0 0 0 0 -1.3147 -2.1071 -0.6857 C 0 0 0 0 0 0 -1.2916 -1.8838 -2.2171 C 0 0 0 0 0 0 -1.2756 -3.1832 -3.0244 C 0 0 0 0 0 0 -0.3470 -3.9931 -2.8067 O 0 0 0 0 0 0 -1.4545 -1.0457 1.6729 C 0 0 0 0 0 0 -0.3608 -1.0273 2.2954 O 0 0 0 0 0 0 4.8989 3.8852 -0.0177 N 0 0 0 0 0 0 6.1806 3.4151 0.2281 C 0 0 0 0 0 0 7.2331 4.1717 0.5842 C 0 0 0 0 0 0 7.1221 5.6932 0.7923 C 0 0 0 0 0 0 8.3660 6.3613 1.1670 N 0 0 0 0 0 0 9.5384 5.6611 1.3368 C 0 0 0 0 0 0 9.5944 4.3266 1.1510 C 0 0 0 0 0 0 10.8669 3.6293 1.3457 C 0 0 0 0 0 0 11.0290 2.4176 1.1981 O 0 0 0 0 0 0 11.8934 4.4287 1.7102 N 0 0 0 0 0 0 12.7715 3.9638 1.8490 H 0 0 0 0 0 0 11.7711 5.8110 1.8891 C 0 0 0 0 0 0 10.6445 6.4233 1.7122 N 0 0 0 0 0 0 12.9384 6.4377 2.2618 N 0 0 0 0 0 0 8.4833 3.5912 0.7829 N 0 0 0 0 0 0 2.4305 0.0212 -0.0398 H 0 0 0 0 0 0 4.5474 1.1935 0.2971 H 0 0 0 0 0 0 2.6196 4.9431 -0.7025 H 0 0 0 0 0 0 0.4888 3.7390 -1.0228 H 0 0 0 0 0 0 0.4314 -0.2112 0.7555 H 0 0 0 0 0 0 -0.4383 -2.6852 -0.3896 H 0 0 0 0 0 0 -2.1740 -2.7311 -0.4377 H 0 0 0 0 0 0 -2.1564 -1.2931 -2.5175 H 0 0 0 0 0 0 -0.4093 -1.3141 -2.5029 H 0 0 0 0 0 0 4.7726 4.8841 -0.0396 H 0 0 0 0 0 0 6.2994 2.3521 0.0810 H 0 0 0 0 0 0 6.7510 6.1431 -0.1289 H 0 0 0 0 0 0 6.3775 5.8824 1.5663 H 0 0 0 0 0 0 8.3481 7.3536 1.3407 H 0 0 0 0 0 0 13.8273 5.9917 2.4159 H 0 0 0 0 0 0 12.9565 7.4339 2.4209 H 0 0 0 0 0 0 8.6154 2.5961 0.6719 H 0 0 0 0 0 0 -2.1726 -3.3370 -3.8839 O 0 5 0 0 0 0 -2.5782 -1.1672 2.2058 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC02047808 > 10_S_9_16_12_11 > -25.3596 > 8.36822e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC02047808-54 $$$$ ZINC02047837 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.3994 0.0472 -0.0126 C 0 0 0 0 0 0 0.4502 1.4505 0.1079 C 0 0 0 0 0 0 1.6874 2.1243 0.0730 C 0 0 0 0 0 0 2.8748 1.3769 -0.0882 C 0 0 0 0 0 0 2.8226 -0.0259 -0.2100 C 0 0 0 0 0 0 1.5839 -0.7062 -0.1623 C 0 0 0 0 0 0 1.5105 -2.2030 -0.3112 C 0 0 0 0 0 0 0.4913 -2.7363 -0.7532 O 0 0 0 0 0 0 2.5742 -2.8693 0.1351 N 0 0 0 0 0 0 2.7590 -4.2995 0.3001 C 0 0 1 0 0 0 1.7923 -4.8030 0.3422 H 0 0 0 0 0 0 3.6078 -4.8860 -0.8573 C 0 0 0 0 0 0 2.9434 -4.8016 -2.2526 C 0 0 0 0 0 0 3.7754 -5.4430 -3.3651 C 0 0 0 0 0 0 3.2247 -6.3284 -4.0579 O 0 0 0 0 0 0 3.4205 -4.4307 1.6842 C 0 0 0 0 0 0 4.1051 -3.4514 2.0792 O 0 0 0 0 0 0 1.7028 3.4654 0.1935 N 0 0 0 0 0 0 2.8600 4.3248 0.3698 C 0 0 0 0 0 0 2.4547 5.8077 0.2880 C 0 0 2 0 0 0 2.1661 6.0035 -0.7475 H 0 0 0 0 0 0 3.6407 6.7493 0.6379 C 0 0 0 0 0 0 3.2283 8.1391 0.8288 N 0 0 0 0 0 0 2.0728 8.3771 1.3268 C 0 0 0 0 0 0 1.0593 7.2449 1.5244 C 0 0 0 0 0 0 1.2837 6.0481 1.1341 N 0 0 0 0 0 0 -0.2420 7.6419 2.2101 C 0 0 0 0 0 0 -1.1426 6.8398 2.4628 O 0 0 0 0 0 0 -0.3739 8.9466 2.5271 N 0 0 0 0 0 0 -1.2450 9.1715 2.9751 H 0 0 0 0 0 0 0.5711 9.9417 2.2721 C 0 0 0 0 0 0 1.7184 9.7233 1.7166 N 0 0 0 0 0 0 0.1589 11.1917 2.6759 N 0 0 0 0 0 0 -0.5527 -0.4631 0.0102 H 0 0 0 0 0 0 -0.4712 1.9999 0.2255 H 0 0 0 0 0 0 3.8391 1.8581 -0.1231 H 0 0 0 0 0 0 3.7410 -0.5809 -0.3433 H 0 0 0 0 0 0 3.2748 -2.3984 0.7001 H 0 0 0 0 0 0 4.5790 -4.3905 -0.8875 H 0 0 0 0 0 0 3.8206 -5.9326 -0.6361 H 0 0 0 0 0 0 1.9643 -5.2788 -2.2253 H 0 0 0 0 0 0 2.7770 -3.7623 -2.5299 H 0 0 0 0 0 0 0.8432 3.9229 0.4751 H 0 0 0 0 0 0 3.3084 4.1042 1.3397 H 0 0 0 0 0 0 3.6094 4.1037 -0.3914 H 0 0 0 0 0 0 4.1409 6.3978 1.5423 H 0 0 0 0 0 0 4.3872 6.6954 -0.1557 H 0 0 0 0 0 0 0.7541 11.9990 2.5509 H 0 0 0 0 0 0 -0.7199 11.4190 3.1142 H 0 0 0 0 0 0 4.9393 -5.0186 -3.5415 O 0 5 0 0 0 0 3.1866 -5.4570 2.3577 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC02047837 > 10_S_9_16_12_11 > 20_R_26_22_19_21 > 47.3895 > 0.000106298 > 1 > 10_S_9_16_12_11 > 20_R_26_22_19_21 > 10_S_9_16_12_11 > 20_R_26_22_19_21 > ZINC02047837-55 $$$$ ZINC02097407 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.2119 -6.7859 -0.4599 C 0 0 0 0 0 0 0.7190 -6.4691 0.8210 C 0 0 0 0 0 0 0.4371 -5.1301 1.1567 C 0 0 0 0 0 0 0.6484 -4.1033 0.2136 C 0 0 0 0 0 0 1.1377 -4.4250 -1.0704 C 0 0 0 0 0 0 1.4208 -5.7633 -1.4055 C 0 0 0 0 0 0 0.3481 -2.6622 0.5781 C 0 0 0 0 0 0 1.4188 -1.7492 0.2272 N 0 0 0 0 0 0 1.3876 -0.4140 0.3571 C 0 0 0 0 0 0 2.4979 0.3788 -0.0120 C 0 0 0 0 0 0 2.3437 1.7734 0.1761 C 0 0 0 0 0 0 1.2434 2.4079 0.6836 N 0 0 0 0 0 0 0.2786 1.5317 0.9817 C 0 0 0 0 0 0 0.2829 0.2009 0.8502 N 0 0 0 0 0 0 3.5185 2.3365 -0.2504 N 0 0 0 0 0 0 4.3327 1.2770 -0.6147 C 0 0 0 0 0 0 3.7511 0.1002 -0.5312 N 0 0 0 0 0 0 3.8026 3.7911 -0.2634 C 0 0 1 0 0 0 2.9489 4.2529 -0.7599 H 0 0 0 0 0 0 4.0313 4.2798 1.1670 C 0 0 1 0 0 0 4.4853 3.4783 1.7547 H 0 0 0 0 0 0 5.0303 5.4012 0.9428 C 0 0 1 0 0 0 5.6674 5.5521 1.8156 H 0 0 0 0 0 0 5.8282 4.9146 -0.2791 C 0 0 2 0 0 0 6.1485 5.7407 -0.9144 H 0 0 0 0 0 0 4.9474 4.0446 -0.9970 O 0 0 0 0 0 0 7.0487 4.1047 0.1658 C 0 0 0 0 0 0 7.6726 3.5058 -0.9476 O 0 0 0 0 0 0 8.5958 2.2487 -0.5081 P 0 0 0 0 0 0 7.6016 1.2050 -0.0451 O 0 0 0 0 0 0 4.2804 6.5874 0.7235 O 0 0 0 0 0 0 2.8307 4.7717 1.7647 O 0 0 0 0 0 0 1.4363 -7.8108 -0.7159 H 0 0 0 0 0 0 0.5643 -7.2512 1.5493 H 0 0 0 0 0 0 0.0671 -4.8915 2.1431 H 0 0 0 0 0 0 1.3022 -3.6439 -1.7998 H 0 0 0 0 0 0 1.8053 -6.0011 -2.3867 H 0 0 0 0 0 0 0.1571 -2.5788 1.6487 H 0 0 0 0 0 0 -0.5649 -2.3532 0.0677 H 0 0 0 0 0 0 2.2912 -2.1761 -0.0600 H 0 0 0 0 0 0 -0.6302 1.9554 1.3842 H 0 0 0 0 0 0 5.3602 1.4115 -0.9542 H 0 0 0 0 0 0 7.7785 4.7429 0.6643 H 0 0 0 0 0 0 6.7542 3.3455 0.8929 H 0 0 0 0 0 0 3.4684 6.3868 1.1841 H 0 0 0 0 0 0 2.2013 4.0633 1.6464 H 0 0 0 0 0 0 9.3700 1.8479 -1.7411 O 0 5 0 0 0 0 9.4606 2.7755 0.6179 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 31 45 1 0 0 0 32 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC02097407 > 18_R_26_15_20_19 > 20_R_32_18_22_21 > 22_R_31_20_24_23 > 24_R_26_22_27_25 > -53.2622 > 9.64202e-05 > 1 > 18_R_26_15_20_19 > 20_R_32_18_22_21 > 22_R_31_20_24_23 > 24_R_26_22_27_25 > 18_R_26_15_20_19 > 20_R_32_18_22_21 > 22_R_31_20_24_23 > 24_R_26_22_27_25 > ZINC02097407-56 $$$$ ZINC02097409 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.4425 1.9682 -15.4484 C 0 0 0 0 0 0 0.0606 0.6936 -15.1219 C 0 0 0 0 0 0 -0.4519 -0.0033 -14.0099 C 0 0 0 0 0 0 -1.4691 0.5728 -13.2217 C 0 0 0 0 0 0 -1.9712 1.8491 -13.5509 C 0 0 0 0 0 0 -1.4586 2.5459 -14.6625 C 0 0 0 0 0 0 -2.0176 -0.1688 -12.0199 C 0 0 0 0 0 0 -1.8469 0.5723 -10.7858 N 0 0 0 0 0 0 -2.2900 0.1947 -9.5759 C 0 0 0 0 0 0 -2.0611 0.9957 -8.4322 C 0 0 0 0 0 0 -2.5831 0.4862 -7.2143 C 0 0 0 0 0 0 -3.2690 -0.6828 -7.0603 N 0 0 0 0 0 0 -3.4064 -1.3270 -8.2215 C 0 0 0 0 0 0 -2.9698 -0.9693 -9.4344 N 0 0 0 0 0 0 -2.2454 1.4104 -6.2587 N 0 0 0 0 0 0 -1.5748 2.4068 -6.9309 C 0 0 0 0 0 0 -1.4211 2.2113 -8.2190 N 0 0 0 0 0 0 -2.5682 1.3417 -4.8039 C 0 0 2 0 0 0 -2.7596 0.2907 -4.5781 H 0 0 0 0 0 0 -3.7296 2.2615 -4.4184 C 0 0 1 0 0 0 -4.6820 1.7463 -4.5444 H 0 0 0 0 0 0 -3.4099 2.5519 -2.9621 C 0 0 1 0 0 0 -4.0306 1.9253 -2.3231 H 0 0 0 0 0 0 -1.9087 2.2026 -2.7990 C 0 0 2 0 0 0 -1.3226 3.0856 -2.5398 H 0 0 0 0 0 0 -1.4652 1.7986 -4.0967 O 0 0 0 0 0 0 -1.5786 1.0850 -1.7862 C 0 0 0 0 0 0 -1.3207 1.5742 -0.4804 O 0 0 0 0 0 0 -2.6121 2.1692 0.3118 P 0 0 0 0 0 0 -2.8375 3.5430 -0.2926 O 0 0 0 0 0 0 -3.6412 3.9219 -2.6487 O 0 0 0 0 0 0 -3.7527 3.5117 -5.0880 O 0 0 0 0 0 0 -0.0475 2.5041 -16.2989 H 0 0 0 0 0 0 0.8424 0.2509 -15.7213 H 0 0 0 0 0 0 -0.0589 -0.9781 -13.7597 H 0 0 0 0 0 0 -2.7506 2.2943 -12.9481 H 0 0 0 0 0 0 -1.8447 3.5244 -14.9084 H 0 0 0 0 0 0 -1.5306 -1.1397 -11.9195 H 0 0 0 0 0 0 -3.0797 -0.3631 -12.1762 H 0 0 0 0 0 0 -1.3222 1.4324 -10.8609 H 0 0 0 0 0 0 -3.9434 -2.2634 -8.1696 H 0 0 0 0 0 0 -1.2147 3.2846 -6.4081 H 0 0 0 0 0 0 -0.6566 0.5952 -2.0913 H 0 0 0 0 0 0 -2.3403 0.3054 -1.7759 H 0 0 0 0 0 0 -3.3740 3.9321 -1.6865 H 0 0 0 0 0 0 -3.7020 4.0819 -4.3091 H 0 0 0 0 0 0 -3.7433 1.2197 -0.0141 O 0 5 0 0 0 0 -2.2385 2.1987 1.7714 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 31 45 1 0 0 0 32 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC02097409 > 18_S_26_15_20_19 > 20_R_32_18_22_21 > 22_R_31_20_24_23 > 24_R_26_22_27_25 > -76.9452 > 8.73773e-05 > 1 > 18_S_26_15_20_19 > 20_R_32_18_22_21 > 22_R_31_20_24_23 > 24_R_26_22_27_25 > 18_S_26_15_20_19 > 20_R_32_18_22_21 > 22_R_31_20_24_23 > 24_R_26_22_27_25 > ZINC02097409-57 $$$$ ZINC02102186 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.8836 -2.9956 -5.3693 C 0 0 0 0 0 0 1.6109 -2.4028 -5.2778 C 0 0 0 0 0 0 1.4777 -1.0038 -5.3667 C 0 0 0 0 0 0 2.6110 -0.1815 -5.5465 C 0 0 0 0 0 0 3.8862 -0.7867 -5.6361 C 0 0 0 0 0 0 4.0207 -2.1863 -5.5495 C 0 0 0 0 0 0 2.4201 1.2772 -5.5983 C 0 0 0 0 0 0 3.3847 2.2121 -5.6713 C 0 0 0 0 0 0 3.1093 3.6989 -5.6741 C 0 0 0 0 0 0 3.5540 4.4452 -4.0822 S 0 0 0 0 0 0 2.2205 5.5876 -3.9882 C 0 0 0 0 0 0 2.0926 6.5441 -4.8612 N 0 0 0 0 0 0 0.9448 7.2170 -4.4615 C 0 0 0 0 0 0 0.2877 8.3650 -5.0215 C 0 0 0 0 0 0 0.5904 9.0304 -6.0095 O 0 0 0 0 0 0 -0.8498 8.7321 -4.3029 N 0 0 0 0 0 0 -1.3151 9.5377 -4.6846 H 0 0 0 0 0 0 -1.3056 8.0675 -3.1737 C 0 0 0 0 0 0 -0.7113 7.0109 -2.6601 N 0 0 0 0 0 0 0.4142 6.6194 -3.3368 C 0 0 0 0 0 0 1.2352 5.5535 -3.0281 N 0 0 0 0 0 0 1.0416 4.6124 -1.8836 C 0 0 2 0 0 0 0.0280 4.7800 -1.5151 H 0 0 0 0 0 0 2.1267 4.8241 -0.8134 C 0 0 2 0 0 0 2.8441 5.5916 -1.1086 H 0 0 0 0 0 0 2.7834 3.4453 -0.7044 C 0 0 2 0 0 0 3.7079 3.4426 -1.2845 H 0 0 0 0 0 0 1.7558 2.5025 -1.3507 C 0 0 1 0 0 0 0.9867 2.2317 -0.6242 H 0 0 0 0 0 0 1.1770 3.3124 -2.3638 O 0 0 0 0 0 0 2.3875 1.2586 -1.9963 C 0 0 0 0 0 0 1.3942 0.2947 -2.2834 O 0 0 0 0 0 0 3.0565 3.1192 0.6624 O 0 0 0 0 0 0 1.5914 5.1220 0.4589 O 0 0 0 0 0 0 -2.4054 8.5148 -2.5662 N 0 0 0 0 0 0 2.9870 -4.0694 -5.3043 H 0 0 0 0 0 0 0.7349 -3.0207 -5.1407 H 0 0 0 0 0 0 0.4933 -0.5630 -5.2904 H 0 0 0 0 0 0 4.7766 -0.1933 -5.7750 H 0 0 0 0 0 0 4.9987 -2.6397 -5.6233 H 0 0 0 0 0 0 1.3940 1.6166 -5.5584 H 0 0 0 0 0 0 4.4271 1.9372 -5.7104 H 0 0 0 0 0 0 2.0491 3.8678 -5.8702 H 0 0 0 0 0 0 3.6615 4.1873 -6.4773 H 0 0 0 0 0 0 3.1051 0.8011 -1.3148 H 0 0 0 0 0 0 2.9363 1.5303 -2.8970 H 0 0 0 0 0 0 1.7307 -0.3012 -2.9394 H 0 0 0 0 0 0 3.4474 2.2572 0.7005 H 0 0 0 0 0 0 2.0383 4.4827 1.0161 H 0 0 0 0 0 0 -2.9235 9.3179 -2.8843 H 0 0 0 0 0 0 -2.7066 8.0213 -1.7373 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 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 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 34 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 34 49 1 0 0 0 35 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC02102186 > 22_S_30_21_24_23 > 24_S_34_22_26_25 > 26_S_33_24_28_27 > 28_S_30_26_31_29 > -6.28602 > 0.000103535 > 1 > 22_S_30_21_24_23 > 24_S_34_22_26_25 > 26_S_33_24_28_27 > 28_S_30_26_31_29 > 22_S_30_21_24_23 > 24_S_34_22_26_25 > 26_S_33_24_28_27 > 28_S_30_26_31_29 > ZINC02102186-58 $$$$ ZINC02115188 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.3783 2.4786 -0.2663 C 0 0 0 0 0 0 2.6498 1.8733 -0.2241 C 0 0 0 0 0 0 2.7816 0.5154 0.1409 C 0 0 0 0 0 0 1.6272 -0.2276 0.4586 C 0 0 0 0 0 0 0.3560 0.3796 0.4171 C 0 0 0 0 0 0 0.2190 1.7400 0.0652 C 0 0 0 0 0 0 -1.1481 2.3683 0.0057 C 0 0 0 0 0 0 -2.1455 1.6740 -0.1980 O 0 0 0 0 0 0 -1.1810 3.6752 0.2616 N 0 0 0 0 0 0 -2.3265 4.5453 0.4534 C 0 0 2 0 0 0 -3.2098 3.9577 0.7073 H 0 0 0 0 0 0 -2.6013 5.3865 -0.8197 C 0 0 0 0 0 0 -3.0196 4.5618 -2.0607 C 0 0 0 0 0 0 -3.3313 5.4221 -3.2869 C 0 0 0 0 0 0 -4.4656 5.3006 -3.8021 O 0 0 0 0 0 0 -1.9485 5.3882 1.6850 C 0 0 0 0 0 0 -0.7202 5.5695 1.8910 O 0 0 0 0 0 0 3.9826 -0.0900 0.1901 N 0 0 0 0 0 0 5.2892 0.4888 -0.0757 C 0 0 0 0 0 0 6.4368 -0.4964 0.0922 C 0 0 0 0 0 0 7.7732 -0.0890 -0.1312 C 0 0 0 0 0 0 8.8164 -0.9412 0.0099 N 0 0 0 0 0 0 8.5160 -2.2090 0.3777 C 0 0 0 0 0 0 7.1724 -2.6174 0.6021 C 0 0 0 0 0 0 6.1292 -1.7668 0.4610 N 0 0 0 0 0 0 6.9348 -4.0459 1.0080 C 0 0 0 0 0 0 5.8155 -4.5105 1.2276 O 0 0 0 0 0 0 8.0396 -4.8009 1.1189 N 0 0 0 0 0 0 7.8803 -5.7535 1.3900 H 0 0 0 0 0 0 9.3268 -4.3195 0.8798 C 0 0 0 0 0 0 9.5901 -3.1024 0.5281 N 0 0 0 0 0 0 10.3056 -5.2708 1.0544 N 0 0 0 0 0 0 1.2943 3.5165 -0.5580 H 0 0 0 0 0 0 3.5103 2.4716 -0.4788 H 0 0 0 0 0 0 1.7020 -1.2681 0.7355 H 0 0 0 0 0 0 -0.5262 -0.1960 0.6573 H 0 0 0 0 0 0 -0.3684 4.1418 0.6539 H 0 0 0 0 0 0 -3.3907 6.1054 -0.5975 H 0 0 0 0 0 0 -1.7213 5.9841 -1.0614 H 0 0 0 0 0 0 -2.2258 3.8723 -2.3419 H 0 0 0 0 0 0 -3.8927 3.9545 -1.8244 H 0 0 0 0 0 0 4.0348 -1.0660 0.4584 H 0 0 0 0 0 0 5.3082 0.8778 -1.0946 H 0 0 0 0 0 0 5.4507 1.3323 0.5969 H 0 0 0 0 0 0 8.0058 0.9242 -0.4242 H 0 0 0 0 0 0 10.1678 -6.2301 1.3266 H 0 0 0 0 0 0 11.2760 -5.0321 0.9082 H 0 0 0 0 0 0 -2.4231 6.1640 -3.7236 O 0 5 0 0 0 0 -2.8649 5.7793 2.4391 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC02115188 > 10_R_9_16_12_11 > 3.52899 > 9.33913e-05 > 1 > 10_R_9_16_12_11 > 10_R_9_16_12_11 > ZINC02115188-59 $$$$ ZINC02115188 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.3303 2.4114 -0.2673 C 0 0 0 0 0 0 2.5940 1.7910 -0.2363 C 0 0 0 0 0 0 2.7183 0.4470 0.1794 C 0 0 0 0 0 0 1.5634 -0.2674 0.5572 C 0 0 0 0 0 0 0.2997 0.3555 0.5263 C 0 0 0 0 0 0 0.1721 1.7028 0.1257 C 0 0 0 0 0 0 -1.1853 2.3508 0.0799 C 0 0 0 0 0 0 -2.1974 1.6699 -0.0936 O 0 0 0 0 0 0 -1.1876 3.6622 0.3108 N 0 0 0 0 0 0 -2.3092 4.5641 0.4897 C 0 0 2 0 0 0 -3.2122 4.0048 0.7378 H 0 0 0 0 0 0 -2.5416 5.4061 -0.7909 C 0 0 0 0 0 0 -2.9581 4.5859 -2.0352 C 0 0 0 0 0 0 -3.1602 5.4447 -3.2841 C 0 0 0 0 0 0 -4.3143 5.5005 -3.7649 O 0 0 0 0 0 0 -1.9131 5.4032 1.7183 C 0 0 0 0 0 0 -0.6810 5.5570 1.9246 O 0 0 0 0 0 0 3.9134 -0.1714 0.2214 N 0 0 0 0 0 0 5.2127 0.3947 -0.1005 C 0 0 0 0 0 0 6.3747 -0.5756 0.0721 C 0 0 0 0 0 0 7.6954 -0.1474 -0.1716 C 0 0 0 0 0 0 8.7611 -0.9573 -0.0374 N 0 0 0 0 0 0 8.5190 -2.2307 0.3493 C 0 0 0 0 0 0 7.1695 -2.6492 0.5924 C 0 0 0 0 0 0 6.0945 -1.8380 0.4591 N 0 0 0 0 0 0 7.0386 -3.9907 0.9870 C 0 0 0 0 0 0 5.7794 -4.4515 1.2321 O 0 0 0 0 0 0 8.0596 -4.8387 1.1358 N 0 0 0 0 0 0 5.1935 -3.7227 1.0745 H 0 0 0 0 0 0 9.2524 -4.3153 0.8777 C 0 0 0 0 0 0 9.5502 -3.0784 0.4972 N 0 0 0 0 0 0 10.2837 -5.1361 1.0180 N 0 0 0 0 0 0 1.2503 3.4381 -0.5984 H 0 0 0 0 0 0 3.4523 2.3697 -0.5392 H 0 0 0 0 0 0 1.6287 -1.2969 0.8737 H 0 0 0 0 0 0 -0.5842 -0.1961 0.8130 H 0 0 0 0 0 0 -0.3615 4.1171 0.6880 H 0 0 0 0 0 0 -3.3161 6.1462 -0.5864 H 0 0 0 0 0 0 -1.6420 5.9792 -1.0200 H 0 0 0 0 0 0 -2.1971 3.8455 -2.2743 H 0 0 0 0 0 0 -3.8758 4.0363 -1.8288 H 0 0 0 0 0 0 3.9508 -1.1319 0.5286 H 0 0 0 0 0 0 5.2016 0.7453 -1.1336 H 0 0 0 0 0 0 5.3875 1.2654 0.5334 H 0 0 0 0 0 0 7.9024 0.8668 -0.4808 H 0 0 0 0 0 0 10.1374 -6.0891 1.3075 H 0 0 0 0 0 0 11.2207 -4.8127 0.8442 H 0 0 0 0 0 0 -2.1525 6.0055 -3.7700 O 0 5 0 0 0 0 -2.8209 5.8173 2.4701 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 30 32 1 0 0 0 30 31 2 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC02115188 > 10_R_9_16_12_11 > -64.4427 > 9.64925e-05 > 1 > 10_R_9_16_12_11 > 10_R_9_16_12_11 > ZINC02115188-60 $$$$ ZINC02131881 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.4226 0.7414 0.0798 C 0 0 0 0 0 0 -3.8106 0.5748 0.2590 C 0 0 0 0 0 0 -4.4847 -0.4480 -0.4334 C 0 0 0 0 0 0 -3.7852 -1.3026 -1.3045 C 0 0 0 0 0 0 -2.3978 -1.1339 -1.4848 C 0 0 0 0 0 0 -1.7037 -0.1207 -0.7864 C 0 0 0 0 0 0 -0.3090 0.0021 -1.0304 N 0 0 0 0 0 0 0.6348 0.5727 -0.2617 C 0 0 0 0 0 0 0.4278 1.0728 0.8410 O 0 0 0 0 0 0 2.0620 0.5538 -0.8115 C 0 0 0 0 0 0 2.6363 1.9739 -0.9671 C 0 0 0 0 0 0 4.1167 1.9770 -1.3896 C 0 0 0 0 0 0 4.6276 3.3929 -1.6587 C 0 0 0 0 0 0 4.1345 4.0395 -2.5791 O 0 0 0 0 0 0 5.5945 3.8436 -0.8408 N 0 0 0 0 0 0 6.2572 5.1006 -0.8532 C 0 0 0 0 0 0 6.8642 5.5263 0.3495 C 0 0 0 0 0 0 7.5539 6.7539 0.4049 C 0 0 0 0 0 0 7.6492 7.5534 -0.7484 C 0 0 0 0 0 0 7.0610 7.1377 -1.9573 C 0 0 0 0 0 0 6.3698 5.9107 -2.0113 C 0 0 0 0 0 0 8.5194 9.1153 -0.6545 S 0 0 0 0 0 0 9.8034 8.9187 0.0298 O 0 0 0 0 0 0 8.4405 9.7838 -1.9596 O 0 0 0 0 0 0 7.5406 10.0207 0.3976 N 0 0 0 0 0 0 -6.2451 -0.6858 -0.2091 S 0 0 0 0 0 0 -6.7481 0.3312 0.7232 O 0 0 0 0 0 0 -6.8792 -0.9107 -1.5141 O 0 0 0 0 0 0 -6.3138 -2.1629 0.6262 N 0 0 0 0 0 0 -1.9314 1.5436 0.6109 H 0 0 0 0 0 0 -4.3586 1.2306 0.9199 H 0 0 0 0 0 0 -4.3242 -2.0789 -1.8284 H 0 0 0 0 0 0 -1.8744 -1.7966 -2.1585 H 0 0 0 0 0 0 0.0268 -0.4309 -1.8754 H 0 0 0 0 0 0 2.6739 -0.0198 -0.1145 H 0 0 0 0 0 0 2.0988 0.0280 -1.7662 H 0 0 0 0 0 0 2.0417 2.5224 -1.7005 H 0 0 0 0 0 0 2.5311 2.5207 -0.0280 H 0 0 0 0 0 0 4.7276 1.4863 -0.6313 H 0 0 0 0 0 0 4.2413 1.4037 -2.3089 H 0 0 0 0 0 0 5.8324 3.2307 -0.0779 H 0 0 0 0 0 0 6.7999 4.9223 1.2431 H 0 0 0 0 0 0 8.0150 7.0924 1.3217 H 0 0 0 0 0 0 7.1450 7.7569 -2.8387 H 0 0 0 0 0 0 5.9392 5.6073 -2.9545 H 0 0 0 0 0 0 8.0709 10.8360 0.6964 H 0 0 0 0 0 0 6.7029 10.3055 -0.1048 H 0 0 0 0 0 0 -6.0299 -2.0025 1.5899 H 0 0 0 0 0 0 -7.2733 -2.4998 0.5890 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02131881 > -43.514 > 7.16863e-05 > 1 > ZINC02131881-61 $$$$ ZINC02237934 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 12.1054 4.0560 -1.2309 C 0 0 0 0 0 0 12.5883 5.3269 -0.8069 C 0 0 0 0 0 0 11.5231 5.9277 -0.1966 C 0 0 0 0 0 0 10.4189 5.1333 -0.2078 O 0 0 0 0 0 0 10.7921 3.9859 -0.8463 C 0 0 0 0 0 0 9.7989 2.9725 -0.9949 C 0 0 0 0 0 0 8.5157 3.0269 -0.5926 C 0 0 0 0 0 0 7.6363 1.9086 -0.8165 C 0 0 0 0 0 0 6.4040 1.9055 -0.4600 N 0 0 0 0 0 0 5.7245 0.7920 -0.7050 N 0 0 0 0 0 0 4.3907 0.6361 -0.3410 C 0 0 0 0 0 0 3.7121 1.6533 0.1143 N 0 0 0 0 0 0 2.4417 1.1275 0.2564 C 0 0 0 0 0 0 1.2014 1.6704 0.6609 C 0 0 0 0 0 0 0.1104 0.8789 0.6640 N 0 0 0 0 0 0 0.2246 -0.3955 0.2770 C 0 0 0 0 0 0 1.3214 -1.0474 -0.1221 N 0 0 0 0 0 0 2.4263 -0.2469 -0.1090 C 0 0 0 0 0 0 3.7300 -0.5746 -0.4400 N 0 0 0 0 0 0 4.2107 -1.9090 -0.9529 C 0 0 2 0 0 0 3.8259 -1.9481 -1.9730 H 0 0 0 0 0 0 3.7653 -3.0887 -0.0729 C 0 0 2 0 0 0 2.7954 -2.9428 0.3940 H 0 0 0 0 0 0 4.8705 -3.1947 0.9659 C 0 0 2 0 0 0 4.5935 -2.5964 1.8363 H 0 0 0 0 0 0 6.1016 -2.5881 0.2677 C 0 0 1 0 0 0 6.7671 -3.3836 -0.0717 H 0 0 0 0 0 0 5.6102 -1.9209 -0.8992 O 0 0 0 0 0 0 6.8702 -1.6046 1.1707 C 0 0 0 0 0 0 8.0841 -1.2245 0.5516 O 0 0 0 0 0 0 5.0570 -4.5618 1.3399 O 0 0 0 0 0 0 3.7187 -4.3040 -0.7898 O 0 0 0 0 0 0 1.0578 2.9440 1.0336 N 0 0 0 0 0 0 11.5355 7.2331 0.3943 N 0 3 0 0 0 0 12.5788 7.8791 0.3527 O 0 0 0 0 0 0 10.5020 7.6381 0.9149 O 0 5 0 0 0 0 12.6515 3.2853 -1.7555 H 0 0 0 0 0 0 13.5745 5.7512 -0.9272 H 0 0 0 0 0 0 10.1525 2.0773 -1.4885 H 0 0 0 0 0 0 8.1237 3.9045 -0.0982 H 0 0 0 0 0 0 8.0990 1.0518 -1.3117 H 0 0 0 0 0 0 6.1902 -0.0530 -1.0286 H 0 0 0 0 0 0 -0.6905 -0.9727 0.2899 H 0 0 0 0 0 0 6.2713 -0.7279 1.4182 H 0 0 0 0 0 0 7.1159 -2.0899 2.1161 H 0 0 0 0 0 0 8.5374 -0.6200 1.1223 H 0 0 0 0 0 0 5.7586 -4.6183 1.9733 H 0 0 0 0 0 0 4.1357 -4.9150 -0.1841 H 0 0 0 0 0 0 0.1489 3.2904 1.2926 H 0 0 0 0 0 0 1.8704 3.5436 1.0038 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC02237934 > 20_S_28_19_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 10.8218 > 7.59971e-05 > 1 > 20_S_28_19_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 20_S_28_19_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > ZINC02237934-62 $$$$ ZINC02453213 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.3340 6.4963 1.3877 C 0 0 0 0 0 0 -2.8479 6.1406 1.5042 C 0 0 0 0 0 0 -2.2084 5.8315 0.1434 C 0 0 0 0 0 0 -0.7588 5.4587 0.2517 C 0 0 0 0 0 0 0.3789 6.2271 0.2716 C 0 0 0 0 0 0 1.4830 5.3743 0.3828 N 0 0 0 0 0 0 1.0749 4.1496 0.4460 N 0 0 0 0 0 0 -0.2778 4.1587 0.3633 N 0 0 0 0 0 0 -0.9956 2.9365 0.4123 C 0 0 0 0 0 0 -0.5466 1.7185 -0.1908 C 0 0 0 0 0 0 -1.4083 0.7604 0.0228 N 0 0 0 0 0 0 -2.4316 1.3634 0.7709 O 0 0 0 0 0 0 -2.1498 2.7207 0.9971 N 0 0 0 0 0 0 0.6164 1.4842 -0.9406 N 0 0 0 0 0 0 0.4822 7.7194 0.1928 C 0 0 0 0 0 0 -0.4956 8.4588 0.0796 O 0 0 0 0 0 0 1.7479 8.1533 0.2603 N 0 0 0 0 0 0 2.1355 9.4512 0.2015 N 0 0 0 0 0 0 3.3976 9.6836 0.2814 C 0 0 0 0 0 0 3.9592 11.0421 0.2261 C 0 0 0 0 0 0 3.1402 12.1847 0.0792 C 0 0 0 0 0 0 3.7107 13.4726 0.0270 C 0 0 0 0 0 0 5.1140 13.6389 0.1212 C 0 0 0 0 0 0 5.9241 12.4977 0.2686 C 0 0 0 0 0 0 5.3568 11.2102 0.3209 C 0 0 0 0 0 0 5.7607 14.8517 0.0791 O 0 0 0 0 0 0 4.9766 16.0343 -0.0830 C 0 0 0 0 0 0 5.8391 17.3023 -0.1250 C 0 0 0 0 0 0 7.0828 17.1892 -0.0395 O 0 0 0 0 0 0 -4.4789 7.3756 0.7589 H 0 0 0 0 0 0 -4.9049 5.6743 0.9552 H 0 0 0 0 0 0 -4.7582 6.7169 2.3675 H 0 0 0 0 0 0 -2.7347 5.2848 2.1706 H 0 0 0 0 0 0 -2.3163 6.9698 1.9739 H 0 0 0 0 0 0 -2.3137 6.6987 -0.5098 H 0 0 0 0 0 0 -2.7640 5.0360 -0.3534 H 0 0 0 0 0 0 0.7977 0.5724 -1.3316 H 0 0 0 0 0 0 1.2824 2.2187 -1.1339 H 0 0 0 0 0 0 2.4691 7.4528 0.3574 H 0 0 0 0 0 0 4.0996 8.8556 0.3944 H 0 0 0 0 0 0 2.0669 12.0837 0.0046 H 0 0 0 0 0 0 3.0531 14.3211 -0.0860 H 0 0 0 0 0 0 6.9946 12.6252 0.3408 H 0 0 0 0 0 0 6.0084 10.3568 0.4339 H 0 0 0 0 0 0 4.4093 15.9868 -1.0130 H 0 0 0 0 0 0 4.2729 16.1363 0.7437 H 0 0 0 0 0 0 5.2228 18.3846 -0.2465 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC02453213 > 51.3899 > 0.000114727 > 1 > ZINC02453213-63 $$$$ ZINC02556393 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.0009 5.5698 5.7607 C 0 0 0 0 0 0 -2.3363 5.1274 4.5990 C 0 0 0 0 0 0 -1.1811 5.7935 4.1428 C 0 0 0 0 0 0 -0.6963 6.9065 4.8644 C 0 0 0 0 0 0 -1.3603 7.3461 6.0260 C 0 0 0 0 0 0 -2.5263 6.6882 6.4801 C 0 0 0 0 0 0 -3.2317 7.1346 7.7332 C 0 0 0 0 0 0 -3.8942 6.3344 8.3960 O 0 0 0 0 0 0 -3.1345 8.4357 8.0017 N 0 0 0 0 0 0 -3.8030 9.2173 9.0253 C 0 0 1 0 0 0 -4.6915 8.6943 9.3815 H 0 0 0 0 0 0 -2.8471 9.5035 10.2120 C 0 0 0 0 0 0 -2.3922 8.2477 10.9936 C 0 0 0 0 0 0 -1.4705 8.5676 12.1718 C 0 0 0 0 0 0 -0.3720 9.1111 11.9190 O 0 0 0 0 0 0 -4.2632 10.4843 8.2815 C 0 0 0 0 0 0 -3.5813 10.8327 7.2827 O 0 0 0 0 0 0 -0.5627 5.3491 3.0327 N 0 0 0 0 0 0 0.6183 5.9018 2.3920 C 0 0 0 0 0 0 1.0752 5.1213 1.1684 C 0 0 0 0 0 0 2.1881 5.5654 0.4101 C 0 0 0 0 0 0 2.6364 4.8946 -0.6806 N 0 0 0 0 0 0 1.9424 3.7778 -0.9929 C 0 0 0 0 0 0 0.8306 3.3284 -0.2491 C 0 0 0 0 0 0 0.3888 3.9926 0.8447 N 0 0 0 0 0 0 0.1461 2.0191 -0.6695 C 0 0 2 0 0 0 0.3672 1.3105 0.1297 H 0 0 0 0 0 0 0.6368 1.4301 -1.9270 N 0 0 0 0 0 0 1.6666 1.9415 -2.5209 C 0 0 0 0 0 0 2.3216 3.0652 -2.0572 N 0 0 0 0 0 0 2.1634 1.3891 -3.6768 N 0 0 0 0 0 0 -1.2606 2.1174 -0.7150 O 0 0 0 0 0 0 -3.8830 5.0523 6.1094 H 0 0 0 0 0 0 -2.7238 4.2719 4.0671 H 0 0 0 0 0 0 0.1871 7.4389 4.5494 H 0 0 0 0 0 0 -0.9675 8.1923 6.5732 H 0 0 0 0 0 0 -2.7839 9.0796 7.2989 H 0 0 0 0 0 0 -1.9699 10.0438 9.8533 H 0 0 0 0 0 0 -3.3458 10.1826 10.9044 H 0 0 0 0 0 0 -3.2619 7.7043 11.3614 H 0 0 0 0 0 0 -1.8530 7.5674 10.3371 H 0 0 0 0 0 0 -0.9378 4.5443 2.5433 H 0 0 0 0 0 0 1.4368 5.9287 3.1125 H 0 0 0 0 0 0 0.4132 6.9314 2.0954 H 0 0 0 0 0 0 2.7231 6.4628 0.6843 H 0 0 0 0 0 0 3.1170 3.4816 -2.5098 H 0 0 0 0 0 0 2.9481 1.7268 -4.2111 H 0 0 0 0 0 0 1.7364 0.5713 -4.0885 H 0 0 0 0 0 0 -1.5391 1.6149 -1.4618 H 0 0 0 0 0 0 -1.8563 8.2297 13.3136 O 0 5 0 0 0 0 -5.3111 11.0477 8.6632 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC02556393 > 10_S_9_16_12_11 > 26_R_32_28_24_27 > 1.84038 > 5.86601e-05 > 1 > 10_S_9_16_12_11 > 26_R_32_28_24_27 > 10_S_9_16_12_11 > 26_R_32_28_24_27 > ZINC02556393-64 $$$$ ZINC02564490 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.2717 10.1545 -6.1116 C 0 0 0 0 0 0 -2.1192 8.9028 -6.7394 C 0 0 0 0 0 0 -2.2893 7.7174 -5.9974 C 0 0 0 0 0 0 -2.6065 7.7786 -4.6237 C 0 0 0 0 0 0 -2.7655 9.0340 -4.0007 C 0 0 0 0 0 0 -2.5958 10.2199 -4.7424 C 0 0 0 0 0 0 -2.8095 6.5043 -3.8248 C 0 0 0 0 0 0 -1.8491 5.5107 -4.1442 O 0 0 0 0 0 0 -1.9162 4.3289 -3.5321 C 0 0 0 0 0 0 -2.7651 4.0135 -2.7013 O 0 0 0 0 0 0 -0.8857 3.5429 -3.9912 N 0 0 0 0 0 0 -0.6467 2.1636 -3.5907 C 0 0 1 0 0 0 -1.5781 1.7055 -3.2516 H 0 0 0 0 0 0 -0.1846 1.4223 -4.8432 C 0 0 2 0 0 0 -1.0185 1.3668 -5.5443 H 0 0 0 0 0 0 0.2160 0.0077 -4.4551 C 0 0 0 0 0 0 1.3639 0.0273 -3.4247 C 0 0 1 0 0 0 1.1343 0.8757 -2.3446 O 0 0 0 0 0 0 0.4148 2.0934 -2.4611 C 0 0 2 0 0 0 1.1512 2.8772 -2.6485 H 0 0 0 0 0 0 -0.2083 2.2357 -1.0504 C 0 0 1 0 0 0 -1.0119 2.9703 -1.0828 H 0 0 0 0 0 0 -0.7217 0.9146 -0.3861 C 0 0 1 0 0 0 0.1270 0.3589 0.0198 H 0 0 0 0 0 0 -1.7263 1.1931 0.7448 C 0 0 0 0 0 0 -2.2469 -0.0537 1.1516 O 0 0 0 0 0 0 -1.3668 0.0146 -1.2799 O 0 0 0 0 0 0 0.8113 2.7625 -0.2244 O 0 0 0 0 0 0 1.5050 -1.4074 -2.8015 C 0 0 0 0 0 0 2.5891 -1.9786 -3.0691 O 0 0 0 0 0 0 2.6043 0.2496 -4.0253 O 0 0 0 0 0 0 0.8745 2.1045 -5.5042 O 0 0 0 0 0 0 -2.1396 11.0634 -6.6804 H 0 0 0 0 0 0 -1.8704 8.8494 -7.7893 H 0 0 0 0 0 0 -2.1718 6.7575 -6.4802 H 0 0 0 0 0 0 -3.0147 9.0883 -2.9508 H 0 0 0 0 0 0 -2.7137 11.1793 -4.2600 H 0 0 0 0 0 0 -3.8123 6.1234 -4.0241 H 0 0 0 0 0 0 -2.7546 6.7304 -2.7588 H 0 0 0 0 0 0 -0.2842 3.9191 -4.7104 H 0 0 0 0 0 0 -0.6424 -0.5055 -4.0169 H 0 0 0 0 0 0 0.5212 -0.5802 -5.3215 H 0 0 0 0 0 0 -1.2542 1.7097 1.5812 H 0 0 0 0 0 0 -2.5444 1.8181 0.3841 H 0 0 0 0 0 0 -2.2248 -0.5576 0.3390 H 0 0 0 0 0 0 -0.6894 -0.6259 -1.5633 H 0 0 0 0 0 0 1.5472 2.1728 -0.3366 H 0 0 0 0 0 0 3.0085 -0.6027 -3.7738 H 0 0 0 0 0 0 1.6843 1.7692 -5.1212 H 0 0 0 0 0 0 0.5615 -1.7688 -2.0623 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC02564490 > 12_S_11_19_14_13 > 14_S_32_12_16_15 > 17_R_18_31_29_16 > 19_S_18_21_12_20 > 21_S_28_23_19_22 > 23_R_27_21_25_24 > -29.5277 > 6.79864e-05 > 1 > 12_S_11_19_14_13 > 14_S_32_12_16_15 > 17_R_18_31_29_16 > 19_S_18_21_12_20 > 21_S_28_23_19_22 > 23_R_27_21_25_24 > 12_S_11_19_14_13 > 14_S_32_12_16_15 > 17_R_18_31_29_16 > 19_S_18_21_12_20 > 21_S_28_23_19_22 > 23_R_27_21_25_24 > ZINC02564490-65 $$$$ ZINC02700609 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.7280 0.0623 -0.1464 C 0 0 0 0 0 0 -1.1601 0.7976 0.9883 O 0 0 0 0 0 0 -0.4856 0.6371 2.1818 C 0 0 0 0 0 0 0.7033 -0.1280 2.2924 C 0 0 0 0 0 0 1.3895 -0.2219 3.5176 C 0 0 0 0 0 0 0.9056 0.4353 4.6677 C 0 0 0 0 0 0 -0.2832 1.1826 4.5706 C 0 0 0 0 0 0 -0.9728 1.2866 3.3460 C 0 0 0 0 0 0 -2.4537 2.3198 3.3230 S 0 0 0 0 0 0 -3.3952 1.8638 2.2893 O 0 0 0 0 0 0 -2.9146 2.5206 4.7041 O 0 0 0 0 0 0 -1.8413 3.8415 2.8159 N 0 0 2 0 0 0 -1.3517 3.9811 1.4443 C 0 0 0 0 0 0 -1.1935 5.4613 1.0773 C 0 0 0 0 0 0 -0.6947 5.6410 -0.3442 C 0 0 0 0 0 0 0.6896 5.7512 -0.6020 C 0 0 0 0 0 0 1.1516 5.9135 -1.9238 C 0 0 0 0 0 0 0.2254 5.9604 -2.9838 C 0 0 0 0 0 0 -1.1556 5.8509 -2.7352 C 0 0 0 0 0 0 -1.6159 5.6883 -1.4133 C 0 0 0 0 0 0 0.7930 6.1982 -4.6654 S 0 0 0 0 0 0 2.2127 6.5739 -4.6409 O 0 0 0 0 0 0 0.3073 5.1001 -5.5103 O 0 0 0 0 0 0 -0.0489 7.5920 -5.1514 N 0 0 0 0 0 0 1.6255 0.4040 5.9498 C 0 0 0 0 0 0 2.8595 -0.0875 6.1631 C 0 0 0 0 0 0 3.5637 -0.0936 7.5377 C 0 0 0 0 0 0 3.2765 0.8508 8.3044 O 0 0 0 0 0 0 -0.7437 -1.0119 0.0431 H 0 0 0 0 0 0 0.2731 0.3627 -0.4583 H 0 0 0 0 0 0 -1.4042 0.2594 -0.9782 H 0 0 0 0 0 0 1.1282 -0.6459 1.4473 H 0 0 0 0 0 0 2.2972 -0.8047 3.5661 H 0 0 0 0 0 0 -0.6634 1.6969 5.4411 H 0 0 0 0 0 0 -1.2158 4.2130 3.5285 H 0 0 0 0 0 0 -0.4013 3.4559 1.3432 H 0 0 0 0 0 0 -2.0554 3.5006 0.7620 H 0 0 0 0 0 0 -2.1492 5.9762 1.1872 H 0 0 0 0 0 0 -0.5014 5.9502 1.7642 H 0 0 0 0 0 0 1.4015 5.7096 0.2105 H 0 0 0 0 0 0 2.2088 6.0000 -2.1294 H 0 0 0 0 0 0 -1.8486 5.8898 -3.5633 H 0 0 0 0 0 0 -2.6762 5.5964 -1.2228 H 0 0 0 0 0 0 0.3681 8.3963 -4.6887 H 0 0 0 0 0 0 0.0377 7.6733 -6.1615 H 0 0 0 0 0 0 1.1131 0.8147 6.8099 H 0 0 0 0 0 0 3.4345 -0.5115 5.3588 H 0 0 0 0 0 0 4.3310 -1.0567 7.7422 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 M CHG 1 48 -1 M END > ZINC02700609 > -31.0853 > 7.80554e-05 > 1 > 12_S_9_13_35 > 12_S_9_13_35 > ZINC02700609-66 $$$$ ZINC02746787 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.7565 0.9962 0.2929 C 0 0 0 0 0 0 -2.3681 0.8496 0.4787 C 0 0 0 0 0 0 -1.4703 1.8049 -0.0428 C 0 0 0 0 0 0 -1.9844 2.8980 -0.7807 C 0 0 0 0 0 0 -3.3734 3.0431 -0.9657 C 0 0 0 0 0 0 -4.2721 2.1010 -0.4161 C 0 0 0 0 0 0 -5.7536 2.2347 -0.6130 C 0 0 0 0 0 0 -6.4936 1.2608 -0.6782 O 0 0 0 0 0 0 -6.2303 3.4724 -0.6370 N 0 0 0 0 0 0 -0.0825 1.5812 0.1695 N 0 0 0 0 0 0 0.9377 2.4547 0.1093 C 0 0 0 0 0 0 0.8141 3.6537 -0.1339 O 0 0 0 0 0 0 2.3231 1.8667 0.3912 C 0 0 0 0 0 0 3.4600 2.8948 0.2738 C 0 0 0 0 0 0 5.0725 2.1318 0.6105 S 0 0 0 0 0 0 6.1465 3.5790 0.3914 C 0 0 0 0 0 0 7.6224 3.2162 0.6227 C 0 0 0 0 0 0 8.5767 4.4000 0.4431 C 0 0 0 0 0 0 8.1323 5.5176 0.1872 O 0 0 0 0 0 0 9.8816 4.1179 0.6018 N 0 0 0 0 0 0 11.0064 4.9811 0.4986 C 0 0 0 0 0 0 10.9938 6.2035 -0.2151 C 0 0 0 0 0 0 12.1549 6.9978 -0.2895 C 0 0 0 0 0 0 13.3469 6.5865 0.3486 C 0 0 0 0 0 0 13.3661 5.3539 1.0338 C 0 0 0 0 0 0 12.2062 4.5585 1.1090 C 0 0 0 0 0 0 14.5953 7.4152 0.2703 C 0 0 0 0 0 0 15.7129 6.9140 0.2834 O 0 0 0 0 0 0 14.4237 8.7305 0.2620 N 0 0 0 0 0 0 -4.4343 0.2572 0.6976 H 0 0 0 0 0 0 -2.0041 -0.0044 1.0310 H 0 0 0 0 0 0 -1.3299 3.6320 -1.2268 H 0 0 0 0 0 0 -3.7368 3.8767 -1.5480 H 0 0 0 0 0 0 -5.6046 4.2498 -0.5121 H 0 0 0 0 0 0 -7.2246 3.5928 -0.7358 H 0 0 0 0 0 0 0.1665 0.6469 0.4511 H 0 0 0 0 0 0 2.3220 1.4395 1.3943 H 0 0 0 0 0 0 2.5018 1.0477 -0.3062 H 0 0 0 0 0 0 3.4754 3.3299 -0.7267 H 0 0 0 0 0 0 3.3028 3.7152 0.9759 H 0 0 0 0 0 0 6.0072 3.9748 -0.6159 H 0 0 0 0 0 0 5.8349 4.3599 1.0868 H 0 0 0 0 0 0 7.7452 2.8205 1.6312 H 0 0 0 0 0 0 7.9141 2.4260 -0.0697 H 0 0 0 0 0 0 10.0870 3.1720 0.8799 H 0 0 0 0 0 0 10.1065 6.5463 -0.7265 H 0 0 0 0 0 0 12.1218 7.9166 -0.8557 H 0 0 0 0 0 0 14.2795 5.0189 1.5058 H 0 0 0 0 0 0 12.2509 3.6221 1.6457 H 0 0 0 0 0 0 13.4951 9.1122 0.3213 H 0 0 0 0 0 0 15.2443 9.3129 0.2421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02746787 > -51.2158 > 0.000118701 > 1 > ZINC02746787-67 $$$$ ZINC02788409 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -2.2465 1.4674 3.4832 C 0 0 0 0 0 0 -1.7723 1.0102 2.2364 C 0 0 0 0 0 0 -0.8785 1.8098 1.4986 C 0 0 0 0 0 0 -0.4544 3.0576 1.9941 C 0 0 0 0 0 0 -0.9331 3.5089 3.2414 C 0 0 0 0 0 0 -1.8310 2.7182 3.9951 C 0 0 0 0 0 0 -2.3350 3.1996 5.3296 C 0 0 0 0 0 0 -3.1264 2.4711 5.9686 O 0 0 0 0 0 0 -0.2796 1.2334 -0.0894 S 0 0 0 0 0 0 -0.3517 -0.2344 -0.1159 O 0 0 0 0 0 0 0.9689 1.9336 -0.4253 O 0 0 0 0 0 0 -1.4853 1.7905 -1.1737 N 0 0 2 0 0 0 -1.6376 3.2246 -1.4061 C 0 0 0 0 0 0 -2.1383 3.4735 -2.8335 C 0 0 0 0 0 0 -2.4091 4.8960 -3.0263 N 0 0 1 0 0 0 -2.2070 5.5916 -4.5804 S 0 0 0 0 0 0 -2.5053 7.0230 -4.4303 O 0 0 0 0 0 0 -0.9053 5.1423 -5.0956 O 0 0 0 0 0 0 -3.5209 4.8271 -5.5301 C 0 0 0 0 0 0 -3.2643 3.6462 -6.2528 C 0 0 0 0 0 0 -4.3031 3.0458 -6.9938 C 0 0 0 0 0 0 -5.5946 3.6212 -7.0169 C 0 0 0 0 0 0 -5.8351 4.8074 -6.2860 C 0 0 0 0 0 0 -4.8012 5.4129 -5.5424 C 0 0 0 0 0 0 -6.6998 2.9816 -7.8144 C 0 0 0 0 0 0 -7.8285 3.5212 -7.8127 O 0 0 0 0 0 0 -2.9304 0.8649 4.0648 H 0 0 0 0 0 0 -2.0846 0.0516 1.8504 H 0 0 0 0 0 0 0.2352 3.6593 1.4210 H 0 0 0 0 0 0 -0.6161 4.4634 3.6381 H 0 0 0 0 0 0 -2.3615 1.2974 -1.0156 H 0 0 0 0 0 0 -2.3220 3.6345 -0.6619 H 0 0 0 0 0 0 -0.6771 3.7247 -1.2669 H 0 0 0 0 0 0 -1.3803 3.1425 -3.5461 H 0 0 0 0 0 0 -3.0460 2.9070 -3.0464 H 0 0 0 0 0 0 -3.2767 5.2175 -2.6026 H 0 0 0 0 0 0 -2.2770 3.2095 -6.2393 H 0 0 0 0 0 0 -4.1232 2.1401 -7.5563 H 0 0 0 0 0 0 -6.8233 5.2455 -6.3096 H 0 0 0 0 0 0 -4.9845 6.3227 -4.9911 H 0 0 0 0 0 0 -1.9439 4.3101 5.7524 O 0 5 0 0 0 0 -6.4499 1.9341 -8.4512 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 M CHG 2 41 -1 42 -1 M END > ZINC02788409 > -25.4025 > 0.000108268 > 1 > 12_S_9_13_31 > 15_S_16_14_36 > 12_S_9_13_31 > 15_S_16_14_36 > ZINC02788409-68 $$$$ ZINC02810311 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 8.4402 0.6384 0.7849 C 0 0 0 0 0 0 7.4060 1.6742 1.1920 C 0 0 0 0 0 0 6.6400 2.3750 0.3081 C 0 0 0 0 0 0 5.6657 3.3501 0.8201 C 0 0 0 0 0 0 4.9119 4.0357 0.1291 O 0 0 0 0 0 0 5.6079 3.4676 2.2067 N 0 0 0 0 0 0 4.9475 4.1230 2.5952 H 0 0 0 0 0 0 6.3847 2.7505 3.1010 C 0 0 0 0 0 0 6.2849 2.9016 4.3109 O 0 0 0 0 0 0 7.2878 1.8483 2.5575 N 0 0 0 0 0 0 7.8430 1.3278 3.2219 H 0 0 0 0 0 0 6.7475 2.2200 -1.2026 C 0 0 0 0 0 0 5.5794 0.9858 -1.8504 S 0 0 0 0 0 0 5.5572 1.4310 -3.6167 C 0 0 0 0 0 0 4.4436 2.4304 -3.9299 C 0 0 0 0 0 0 3.5946 2.1904 -4.7844 O 0 0 0 0 0 0 4.5125 3.5563 -3.1877 O 0 0 0 0 0 0 3.4693 4.5310 -3.2473 C 0 0 0 0 0 0 2.2240 4.0459 -2.4901 C 0 0 0 0 0 0 1.1095 4.2057 -2.9836 O 0 0 0 0 0 0 2.4548 3.4777 -1.2939 N 0 0 0 0 0 0 1.5470 2.8505 -0.4031 C 0 0 0 0 0 0 2.0829 1.9113 0.5056 C 0 0 0 0 0 0 1.2466 1.2600 1.4335 C 0 0 0 0 0 0 -0.1281 1.5566 1.4600 C 0 0 0 0 0 0 -0.6753 2.4969 0.5671 C 0 0 0 0 0 0 0.1620 3.1470 -0.3617 C 0 0 0 0 0 0 -1.1782 0.7067 2.6347 S 0 0 0 0 0 0 -0.5709 0.7722 3.9699 O 0 0 0 0 0 0 -2.5722 1.1082 2.4066 O 0 0 0 0 0 0 -1.0663 -0.9108 2.1284 N 0 0 0 0 0 0 9.2523 1.1085 0.2295 H 0 0 0 0 0 0 8.8750 0.1288 1.6454 H 0 0 0 0 0 0 7.9830 -0.1194 0.1470 H 0 0 0 0 0 0 7.7577 1.9276 -1.4864 H 0 0 0 0 0 0 6.5784 3.1868 -1.6768 H 0 0 0 0 0 0 5.3773 0.5289 -4.2018 H 0 0 0 0 0 0 6.5222 1.8323 -3.9250 H 0 0 0 0 0 0 3.2149 4.7765 -4.2803 H 0 0 0 0 0 0 3.8226 5.4509 -2.7815 H 0 0 0 0 0 0 3.4330 3.4430 -1.0280 H 0 0 0 0 0 0 3.1368 1.6737 0.4901 H 0 0 0 0 0 0 1.6453 0.5342 2.1274 H 0 0 0 0 0 0 -1.7320 2.7192 0.5989 H 0 0 0 0 0 0 -0.2776 3.8745 -1.0283 H 0 0 0 0 0 0 -1.6047 -1.0189 1.2719 H 0 0 0 0 0 0 -1.4482 -1.4978 2.8663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 M END > ZINC02810311 > -60.4689 > 9.55379e-05 > 1 > ZINC02810311-69 $$$$ ZINC02846270 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.3889 0.6335 0.2769 C 0 0 0 0 0 0 -3.0591 1.0307 0.5200 C 0 0 0 0 0 0 -2.0782 0.0778 0.8601 C 0 0 0 0 0 0 -2.4445 -1.2867 0.9431 C 0 0 0 0 0 0 -3.7753 -1.6826 0.6976 C 0 0 0 0 0 0 -4.7600 -0.7263 0.3626 C 0 0 0 0 0 0 -6.1444 -1.1247 0.0948 C 0 0 0 0 0 0 -7.1721 -0.3045 -0.1868 N 0 0 0 0 0 0 -8.2287 -1.1714 -0.3645 C 0 0 0 0 0 0 -9.5833 -0.9538 -0.6849 C 0 0 0 0 0 0 -10.4644 -2.0508 -0.8165 C 0 0 0 0 0 0 -10.0054 -3.3814 -0.6254 C 0 0 0 0 0 0 -8.6475 -3.6063 -0.3060 C 0 0 0 0 0 0 -7.7913 -2.4997 -0.1814 C 0 0 0 0 0 0 -6.4419 -2.4651 0.1171 O 0 0 0 0 0 0 -10.8343 -4.5262 -0.7640 N 0 0 0 0 0 0 -12.1661 -4.6469 -0.8711 C 0 0 0 0 0 0 -12.9647 -3.7077 -0.8660 O 0 0 0 0 0 0 -12.6930 -6.0730 -1.0457 C 0 0 0 0 0 0 -12.4159 -6.9933 0.1670 C 0 0 0 0 0 0 -11.0337 -7.6478 0.1258 C 0 0 0 0 0 0 -10.1164 -7.0494 -0.4816 O 0 0 0 0 0 0 -0.7590 0.5586 1.0667 N 0 0 0 0 0 0 0.3044 -0.0182 1.6422 C 0 0 0 0 0 0 0.3193 -1.1551 2.1173 O 0 0 0 0 0 0 1.5863 0.8178 1.6618 C 0 0 0 0 0 0 1.4830 2.0988 2.5244 C 0 0 0 0 0 0 0.8550 3.2829 1.7862 C 0 0 0 0 0 0 0.1093 3.0426 0.8091 O 0 0 0 0 0 0 -5.1274 1.3786 0.0194 H 0 0 0 0 0 0 -2.7875 2.0759 0.4471 H 0 0 0 0 0 0 -1.7170 -2.0460 1.1857 H 0 0 0 0 0 0 -4.0339 -2.7290 0.7657 H 0 0 0 0 0 0 -9.9367 0.0535 -0.8302 H 0 0 0 0 0 0 -11.4952 -1.8536 -1.0712 H 0 0 0 0 0 0 -8.2752 -4.6119 -0.1595 H 0 0 0 0 0 0 -10.3795 -5.4554 -0.7013 H 0 0 0 0 0 0 -13.7684 -6.0189 -1.2105 H 0 0 0 0 0 0 -12.2697 -6.4989 -1.9564 H 0 0 0 0 0 0 -12.5109 -6.4468 1.1050 H 0 0 0 0 0 0 -13.1580 -7.7903 0.1948 H 0 0 0 0 0 0 -0.5747 1.5509 0.8352 H 0 0 0 0 0 0 2.3907 0.1940 2.0493 H 0 0 0 0 0 0 1.8649 1.0660 0.6367 H 0 0 0 0 0 0 0.9076 1.9141 3.4313 H 0 0 0 0 0 0 2.4791 2.4019 2.8445 H 0 0 0 0 0 0 -10.9184 -8.7403 0.7144 O 0 5 0 0 0 0 1.1284 4.4181 2.2228 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC02846270 > -71.5797 > 6.14942e-05 > 1 > ZINC02846270-70 $$$$ ZINC02934761 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -6.8859 -2.3018 1.3805 C 0 0 0 0 0 0 -7.4532 -2.7192 2.6000 C 0 0 0 0 0 0 -7.6288 -1.7964 3.6554 C 0 0 0 0 0 0 -7.2154 -0.4582 3.4828 C 0 0 0 0 0 0 -6.6377 -0.0444 2.2669 C 0 0 0 0 0 0 -6.4796 -0.9616 1.2066 C 0 0 0 0 0 0 -5.9106 -0.5013 -0.1267 C 0 0 0 0 0 0 -4.4650 -0.0305 -0.0801 C 0 0 0 0 0 0 -3.4948 -0.7271 0.6712 C 0 0 0 0 0 0 -2.1529 -0.2982 0.6686 C 0 0 0 0 0 0 -1.7633 0.8257 -0.0975 C 0 0 0 0 0 0 -2.7363 1.5311 -0.8429 C 0 0 0 0 0 0 -4.0762 1.0998 -0.8294 C 0 0 0 0 0 0 -2.4184 2.6285 -1.5998 O 0 0 0 0 0 0 -0.4360 1.3103 -0.1464 N 0 0 0 0 0 0 0.7334 0.7133 0.0994 C 0 0 0 0 0 0 0.8654 -0.4145 0.5765 O 0 0 0 0 0 0 1.9723 1.5552 -0.2154 C 0 0 0 0 0 0 2.0615 2.0054 -1.6948 C 0 0 0 0 0 0 1.3114 3.3122 -1.9542 C 0 0 0 0 0 0 0.0881 3.3397 -1.6800 O 0 0 0 0 0 0 -7.4119 0.4511 4.4811 O 0 0 0 0 0 0 -8.1568 -2.1841 4.9136 N 0 0 0 0 0 0 -9.1954 -3.0029 5.1402 C 0 0 0 0 0 0 -9.8429 -3.5471 4.2461 O 0 0 0 0 0 0 -9.5794 -3.2007 6.6003 C 0 0 0 0 0 0 -9.5355 -4.6808 7.0232 C 0 0 0 0 0 0 -9.8374 -4.8559 8.5091 C 0 0 0 0 0 0 -9.9768 -3.8286 9.2099 O 0 0 0 0 0 0 -6.7687 -3.0177 0.5802 H 0 0 0 0 0 0 -7.7539 -3.7502 2.7212 H 0 0 0 0 0 0 -6.3291 0.9836 2.1419 H 0 0 0 0 0 0 -6.5439 0.3038 -0.5013 H 0 0 0 0 0 0 -5.9794 -1.3069 -0.8583 H 0 0 0 0 0 0 -3.7733 -1.5933 1.2538 H 0 0 0 0 0 0 -1.4326 -0.8425 1.2598 H 0 0 0 0 0 0 -4.8025 1.6445 -1.4135 H 0 0 0 0 0 0 -1.4823 2.8975 -1.6365 H 0 0 0 0 0 0 -0.3077 2.2061 -0.6415 H 0 0 0 0 0 0 1.9907 2.4199 0.4494 H 0 0 0 0 0 0 2.8545 0.9653 0.0306 H 0 0 0 0 0 0 3.1059 2.1534 -1.9680 H 0 0 0 0 0 0 1.6724 1.2396 -2.3657 H 0 0 0 0 0 0 -8.1082 0.1787 5.0583 H 0 0 0 0 0 0 -7.7244 -1.7787 5.7287 H 0 0 0 0 0 0 -8.9229 -2.6132 7.2438 H 0 0 0 0 0 0 -10.5863 -2.8103 6.7506 H 0 0 0 0 0 0 -10.2612 -5.2626 6.4552 H 0 0 0 0 0 0 -8.5538 -5.1100 6.8265 H 0 0 0 0 0 0 1.9710 4.2646 -2.4104 O 0 5 0 0 0 0 -9.9087 -6.0306 8.9251 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC02934761 > -97.9248 > 0.000137373 > 1 > ZINC02934761-71 $$$$ ZINC02995661 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.0559 3.9467 -1.0558 C 0 0 0 0 0 0 -2.4161 4.2656 -0.8702 C 0 0 0 0 0 0 -3.2961 3.2945 -0.3549 C 0 0 0 0 0 0 -2.8316 2.0074 -0.0267 C 0 0 0 0 0 0 -1.4719 1.6912 -0.2122 C 0 0 0 0 0 0 -0.5799 2.6531 -0.7312 C 0 0 0 0 0 0 0.7715 2.2567 -0.8669 N 0 0 0 0 0 0 1.7609 2.7565 -1.6172 C 0 0 0 0 0 0 1.6739 3.7747 -2.3060 O 0 0 0 0 0 0 3.0913 2.0016 -1.5427 C 0 0 0 0 0 0 3.0394 0.5747 -2.1450 C 0 0 0 0 0 0 2.3291 -0.4593 -1.2653 C 0 0 0 0 0 0 1.7939 -0.0712 -0.2008 O 0 0 0 0 0 0 -5.0199 3.6980 -0.0784 S 0 0 0 0 0 0 -5.3212 5.0430 -0.5918 O 0 0 0 0 0 0 -5.8592 2.5419 -0.4225 O 0 0 0 0 0 0 -5.1381 3.8101 1.6394 N 0 0 0 0 0 0 -4.4530 4.5734 2.5095 C 0 0 0 0 0 0 -4.4738 4.2207 3.8771 C 0 0 0 0 0 0 -3.7918 5.0069 4.8274 C 0 0 0 0 0 0 -3.0829 6.1481 4.4085 C 0 0 0 0 0 0 -3.0538 6.5105 3.0492 C 0 0 0 0 0 0 -3.7393 5.7245 2.1015 C 0 0 0 0 0 0 -2.2673 7.1850 5.6214 S 0 0 0 0 0 0 -2.8918 6.9505 6.9301 O 0 0 0 0 0 0 -0.8126 7.1083 5.4447 O 0 0 0 0 0 0 -2.7320 8.7539 5.1607 N 0 0 0 0 0 0 -0.3900 4.7037 -1.4421 H 0 0 0 0 0 0 -2.7842 5.2493 -1.1196 H 0 0 0 0 0 0 -3.5165 1.2704 0.3647 H 0 0 0 0 0 0 -1.1065 0.7027 0.0378 H 0 0 0 0 0 0 1.0402 1.3430 -0.4571 H 0 0 0 0 0 0 3.8425 2.5838 -2.0748 H 0 0 0 0 0 0 3.4201 1.9626 -0.5034 H 0 0 0 0 0 0 2.5486 0.5890 -3.1181 H 0 0 0 0 0 0 4.0527 0.2130 -2.3138 H 0 0 0 0 0 0 -5.6769 3.0538 2.0268 H 0 0 0 0 0 0 -5.0144 3.3473 4.2121 H 0 0 0 0 0 0 -3.8108 4.7442 5.8751 H 0 0 0 0 0 0 -2.5107 7.3927 2.7432 H 0 0 0 0 0 0 -3.7179 6.0308 1.0666 H 0 0 0 0 0 0 -3.6940 8.9060 5.4536 H 0 0 0 0 0 0 -2.1040 9.4130 5.6148 H 0 0 0 0 0 0 2.3097 -1.6294 -1.6917 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M CHG 1 44 -1 M END > ZINC02995661 > -88.001 > 9.36665e-05 > 1 > ZINC02995661-72 $$$$ ZINC02997511 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.7783 1.3214 1.8191 C 0 0 0 0 0 0 -2.5449 1.5240 2.9895 C 0 0 0 0 0 0 -2.4060 2.7466 3.6741 C 0 0 0 0 0 0 -1.5314 3.7361 3.2093 C 0 0 0 0 0 0 -0.7565 3.5505 2.0513 C 0 0 0 0 0 0 -0.8961 2.3287 1.3596 C 0 0 0 0 0 0 0.0501 2.0444 -0.1327 S 0 0 0 0 0 0 0.3649 0.6119 -0.2167 O 0 0 0 0 0 0 1.1022 3.0651 -0.2402 O 0 0 0 0 0 0 -1.0891 2.3685 -1.3639 N 0 0 2 0 0 0 -1.5206 3.7441 -1.5765 C 0 0 0 0 0 0 -2.8967 3.7047 -2.2413 C 0 0 0 0 0 0 -3.7520 2.9271 -1.4197 O 0 0 0 0 0 0 -1.5900 4.8841 4.1145 C 0 0 0 0 0 0 -0.8747 5.9459 3.9481 N 0 0 0 0 0 0 -0.8813 6.9448 4.8574 N 0 0 0 0 0 0 -2.5802 4.5355 5.1570 C 0 0 0 0 0 0 -3.0575 3.2419 4.8848 C 0 0 0 0 0 0 -4.0212 2.6277 5.7076 C 0 0 0 0 0 0 -4.5156 3.3486 6.8168 C 0 0 0 0 0 0 -4.0472 4.6575 7.0763 C 0 0 0 0 0 0 -3.0773 5.2669 6.2540 C 0 0 0 0 0 0 -4.7043 5.5879 8.4562 S 0 0 0 0 0 0 -5.6883 4.7619 9.1708 O 0 0 0 0 0 0 -3.5799 6.2184 9.1605 O 0 0 0 0 0 0 -5.5664 6.8455 7.6843 N 0 0 2 0 0 0 -6.7681 6.5028 6.9324 C 0 0 0 0 0 0 -6.7864 7.3609 5.6651 C 0 0 0 0 0 0 -5.5390 7.1917 5.0129 O 0 0 0 0 0 0 -1.8552 0.3956 1.2670 H 0 0 0 0 0 0 -3.2192 0.7598 3.3472 H 0 0 0 0 0 0 -0.0785 4.3157 1.7015 H 0 0 0 0 0 0 -1.9067 1.7659 -1.2582 H 0 0 0 0 0 0 -1.5764 4.2724 -0.6240 H 0 0 0 0 0 0 -0.7866 4.2656 -2.1927 H 0 0 0 0 0 0 -3.2979 4.7135 -2.3521 H 0 0 0 0 0 0 -2.8353 3.2646 -3.2384 H 0 0 0 0 0 0 -4.6139 2.9120 -1.8114 H 0 0 0 0 0 0 -0.1897 7.6708 4.6934 H 0 0 0 0 0 0 -1.0323 6.6601 5.8192 H 0 0 0 0 0 0 -4.3799 1.6316 5.4933 H 0 0 0 0 0 0 -5.2593 2.9103 7.4670 H 0 0 0 0 0 0 -2.7606 6.2736 6.4714 H 0 0 0 0 0 0 -4.9296 7.3511 7.0665 H 0 0 0 0 0 0 -6.7599 5.4434 6.6714 H 0 0 0 0 0 0 -7.6494 6.6743 7.5518 H 0 0 0 0 0 0 -7.6015 7.0569 5.0063 H 0 0 0 0 0 0 -6.9372 8.4140 5.9096 H 0 0 0 0 0 0 -5.5422 7.6869 4.2050 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02997511 > -11.6912 > 6.04478e-05 > 1 > 10_S_7_11_33 > 26_S_23_27_44 > 10_S_7_11_33 > 26_S_23_27_44 > ZINC02997511-73 $$$$ ZINC03343997 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.2750 -1.0698 -0.3804 C 0 0 0 0 0 0 -7.8607 -0.5693 -0.1688 C 0 0 0 0 0 0 -7.2037 -0.7957 1.0554 C 0 0 0 0 0 0 -5.8940 -0.3201 1.2572 C 0 0 0 0 0 0 -5.2143 0.3891 0.2343 C 0 0 0 0 0 0 -5.8768 0.5954 -1.0021 C 0 0 0 0 0 0 -7.1959 0.1317 -1.1930 C 0 0 0 0 0 0 -5.2509 1.2975 -2.0560 N 0 0 0 0 0 0 -4.1483 0.8917 -2.7025 C 0 0 0 0 0 0 -3.8615 1.7628 -3.6643 N 0 0 0 0 0 0 -4.8669 2.7153 -3.5792 N 0 0 0 0 0 0 -5.7130 2.4312 -2.6311 N 0 0 0 0 0 0 -3.2533 -0.5942 -2.3705 S 0 0 0 0 0 0 -1.5984 -0.0590 -2.9228 C 0 0 0 0 0 0 -0.4568 -0.7093 -2.1449 C 0 0 0 0 0 0 0.6297 -0.8817 -2.6919 O 0 0 0 0 0 0 -0.7172 -1.0124 -0.8623 N 0 0 0 0 0 0 0.1407 -1.5870 0.1078 C 0 0 0 0 0 0 1.1788 -2.4895 -0.2144 C 0 0 0 0 0 0 1.9764 -3.0533 0.8028 C 0 0 0 0 0 0 1.7194 -2.7258 2.1548 C 0 0 0 0 0 0 0.6804 -1.8248 2.4875 C 0 0 0 0 0 0 -0.1064 -1.2727 1.4574 C 0 0 0 0 0 0 0.3574 -1.4867 3.9125 C 0 0 0 0 0 0 -0.7745 -1.1744 4.2635 O 0 0 0 0 0 0 1.3766 -1.4628 4.7611 N 0 0 0 0 0 0 3.0475 -4.0351 0.4388 C 0 0 0 0 0 0 2.8975 -4.8715 -0.4420 O 0 0 0 0 0 0 4.1956 -3.9108 1.0912 N 0 0 0 0 0 0 -3.9363 0.8918 0.3833 O 0 0 0 0 0 0 -3.3734 0.9119 1.6885 C 0 0 0 0 0 0 -9.4548 -1.3011 -1.4308 H 0 0 0 0 0 0 -9.4593 -1.9758 0.1980 H 0 0 0 0 0 0 -9.9936 -0.3115 -0.0685 H 0 0 0 0 0 0 -7.7033 -1.3317 1.8501 H 0 0 0 0 0 0 -5.4325 -0.5153 2.2131 H 0 0 0 0 0 0 -7.6933 0.3169 -2.1347 H 0 0 0 0 0 0 -1.4882 1.0179 -2.7943 H 0 0 0 0 0 0 -1.4895 -0.2653 -3.9880 H 0 0 0 0 0 0 -1.6433 -0.7579 -0.5518 H 0 0 0 0 0 0 1.3674 -2.7723 -1.2414 H 0 0 0 0 0 0 2.2960 -3.2005 2.9349 H 0 0 0 0 0 0 -0.9079 -0.5981 1.7175 H 0 0 0 0 0 0 2.3081 -1.6514 4.4365 H 0 0 0 0 0 0 1.1841 -1.2076 5.7160 H 0 0 0 0 0 0 4.3251 -3.1545 1.7389 H 0 0 0 0 0 0 4.9434 -4.5340 0.8335 H 0 0 0 0 0 0 -3.1980 -0.0967 2.0648 H 0 0 0 0 0 0 -2.4114 1.4235 1.6583 H 0 0 0 0 0 0 -4.0104 1.4517 2.3908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03343997 > -46.5527 > 6.56328e-05 > 1 > ZINC03343997-74 $$$$ ZINC03408549 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -14.9423 10.0379 -1.3008 C 0 0 0 0 0 0 -14.2954 9.0314 -0.5408 O 0 0 0 0 0 0 -13.7060 9.5421 0.6470 C 0 0 0 0 0 0 -13.0609 8.3705 1.3905 C 0 0 0 0 0 0 -12.1778 7.6469 0.4988 N 0 0 0 0 0 0 -11.0953 6.8162 0.7220 C 0 0 0 0 0 0 -10.5931 6.5636 1.9330 N 0 0 0 0 0 0 -9.5080 5.7003 1.8720 N 0 0 0 0 0 0 -9.2252 5.3299 0.6169 C 0 0 0 0 0 0 -10.2797 6.0188 -0.6106 S 0 0 0 0 0 0 -7.9163 4.2426 0.1565 S 0 0 0 0 0 0 -7.2201 3.8971 1.8113 C 0 0 0 0 0 0 -6.0174 2.9525 1.8161 C 0 0 0 0 0 0 -5.3518 2.8395 2.8426 O 0 0 0 0 0 0 -5.7515 2.3068 0.6678 N 0 0 0 0 0 0 -4.7188 1.3758 0.3872 C 0 0 0 0 0 0 -4.2850 1.2659 -0.9490 C 0 0 0 0 0 0 -3.2763 0.3487 -1.3089 C 0 0 0 0 0 0 -2.7157 -0.4889 -0.3163 C 0 0 0 0 0 0 -3.1495 -0.3965 1.0263 C 0 0 0 0 0 0 -4.1563 0.5289 1.3693 C 0 0 0 0 0 0 -2.5953 -1.3062 2.0797 C 0 0 0 0 0 0 -3.2942 -1.7935 2.9584 O 0 0 0 0 0 0 -1.2853 -1.5105 2.0409 N 0 0 0 0 0 0 -2.8595 0.2413 -2.7452 C 0 0 0 0 0 0 -3.6334 0.4703 -3.6662 O 0 0 0 0 0 0 -1.5829 -0.0416 -2.9685 N 0 0 0 0 0 0 -14.2392 10.8119 -1.6118 H 0 0 0 0 0 0 -15.3758 9.5977 -2.1989 H 0 0 0 0 0 0 -15.7485 10.5048 -0.7334 H 0 0 0 0 0 0 -14.4566 10.0199 1.2787 H 0 0 0 0 0 0 -12.9535 10.2934 0.4007 H 0 0 0 0 0 0 -13.8283 7.6872 1.7565 H 0 0 0 0 0 0 -12.5050 8.7260 2.2595 H 0 0 0 0 0 0 -12.4923 7.7216 -0.4604 H 0 0 0 0 0 0 -7.9931 3.4619 2.4455 H 0 0 0 0 0 0 -6.9167 4.8361 2.2758 H 0 0 0 0 0 0 -6.3342 2.5855 -0.1087 H 0 0 0 0 0 0 -4.7235 1.8896 -1.7159 H 0 0 0 0 0 0 -1.9830 -1.2340 -0.5889 H 0 0 0 0 0 0 -4.4967 0.5663 2.3951 H 0 0 0 0 0 0 -0.7218 -1.0241 1.3671 H 0 0 0 0 0 0 -0.8854 -2.0868 2.7633 H 0 0 0 0 0 0 -0.9486 -0.1508 -2.1977 H 0 0 0 0 0 0 -1.2768 -0.0868 -3.9267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03408549 > -76.0549 > 0.000145642 > 1 > ZINC03408549-75 $$$$ ZINC03612051 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.8597 -0.1524 3.5219 C 0 0 0 0 0 0 -0.4161 0.5905 2.2477 C 0 0 1 0 0 0 -1.3000 0.9265 1.7046 H 0 0 0 0 0 0 0.4013 1.8479 2.5544 C 0 0 0 0 0 0 1.4127 2.0631 1.8420 O 0 0 0 0 0 0 0.4199 -0.2077 1.3709 N 0 0 1 0 0 0 -0.3681 -1.0664 0.0684 P 0 0 0 0 0 0 0.6676 -1.7089 -0.7780 O 0 0 0 0 0 0 -1.0997 -2.3141 0.9662 O 0 0 0 0 0 0 -0.3139 -3.3330 1.5439 C 0 0 0 0 0 0 -0.6051 -4.6836 0.8654 C 0 0 2 0 0 0 -1.5966 -5.0264 1.1611 H 0 0 0 0 0 0 0.4675 -5.7579 1.1733 C 0 0 0 0 0 0 1.2045 -6.0546 -0.1586 C 0 0 1 0 0 0 1.1869 -7.1221 -0.3815 H 0 0 0 0 0 0 0.3884 -5.3197 -1.1873 C 0 0 0 0 0 0 -0.5718 -4.5828 -0.6364 C 0 0 0 0 0 0 2.5863 -5.6004 -0.1320 N 0 0 0 0 0 0 3.0426 -4.2944 -0.2151 C 0 0 0 0 0 0 4.3445 -4.1601 -0.1471 N 0 0 0 0 0 0 4.8020 -5.4575 0.0100 C 0 0 0 0 0 0 3.7214 -6.3775 0.0221 C 0 0 0 0 0 0 3.8187 -7.7348 0.1544 N 0 0 0 0 0 0 5.0879 -8.1087 0.2779 C 0 0 0 0 0 0 6.1966 -7.3710 0.2799 N 0 0 0 0 0 0 6.0893 -6.0240 0.1536 C 0 0 0 0 0 0 7.1858 -5.2445 0.1617 N 0 0 0 0 0 0 8.5525 -5.7067 0.3192 C 0 0 0 0 0 0 9.0836 -5.9150 1.7174 C 0 0 0 0 0 0 9.5750 -4.7518 0.8884 C 0 0 0 0 0 0 5.2818 -9.4504 0.4046 N 0 0 0 0 0 0 -1.4569 -1.0290 3.2759 H 0 0 0 0 0 0 0.0038 -0.4735 4.1038 H 0 0 0 0 0 0 -1.4650 0.4969 4.1547 H 0 0 0 0 0 0 1.0984 0.4686 1.0064 H 0 0 0 0 0 0 0.7403 -3.0683 1.4501 H 0 0 0 0 0 0 -0.5254 -3.3752 2.6112 H 0 0 0 0 0 0 1.1491 -5.4422 1.9647 H 0 0 0 0 0 0 -0.0214 -6.6651 1.5283 H 0 0 0 0 0 0 0.6105 -5.3537 -2.2432 H 0 0 0 0 0 0 -1.2391 -3.9211 -1.1715 H 0 0 0 0 0 0 2.3768 -3.4434 -0.3342 H 0 0 0 0 0 0 7.0515 -4.2452 0.0675 H 0 0 0 0 0 0 8.9060 -6.4062 -0.4366 H 0 0 0 0 0 0 8.4141 -5.6990 2.5483 H 0 0 0 0 0 0 9.7623 -6.7510 1.8727 H 0 0 0 0 0 0 10.5878 -4.8078 0.4944 H 0 0 0 0 0 0 9.2434 -3.7567 1.1796 H 0 0 0 0 0 0 4.4995 -10.0492 0.1967 H 0 0 0 0 0 0 6.2172 -9.7984 0.2768 H 0 0 0 0 0 0 0.0250 2.5712 3.5024 O 0 5 0 0 0 0 -1.4492 -0.2813 -0.5641 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 51 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 7 52 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03612051 > 2_S_6_4_1_3 > 11_R_10_17_13_12 > 14_S_18_16_13_15 > -87.5089 > 6.16181e-05 > 1 > 2_S_6_4_1_3 > 6_S_7_2_35 > 11_R_10_17_13_12 > 14_S_18_16_13_15 > 2_S_6_4_1_3 > 6_S_7_2_35 > 11_R_10_17_13_12 > 14_S_18_16_13_15 > ZINC03612051-76 $$$$ ZINC03646952 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -2.6804 -4.2719 0.1158 C 0 0 0 0 0 0 -2.6332 -2.8468 -0.4471 C 0 0 0 0 0 0 -1.3030 -2.1393 -0.1529 C 0 0 0 0 0 0 -1.2617 -0.7130 -0.7200 C 0 0 0 0 0 0 0.0674 -0.0005 -0.4349 C 0 0 0 0 0 0 0.0937 1.4240 -1.0144 C 0 0 0 0 0 0 1.4151 2.1444 -0.7810 C 0 0 0 0 0 0 2.3475 2.3429 -1.7370 C 0 0 0 0 0 0 3.5283 3.0315 -1.4863 N 0 0 0 0 0 0 3.8095 3.4938 -0.1884 C 0 0 0 0 0 0 4.8765 4.0573 0.0692 O 0 0 0 0 0 0 2.8583 3.3004 0.7750 N 0 0 0 0 0 0 1.7128 2.6969 0.5258 C 0 0 0 0 0 0 0.8383 2.6112 1.5366 N 0 0 0 0 0 0 4.5287 3.3160 -2.5733 C 0 0 2 0 0 0 5.4401 2.8123 -2.2504 H 0 0 0 0 0 0 4.6928 4.8374 -2.7916 C 0 0 2 0 0 0 3.8523 5.3620 -2.3320 H 0 0 0 0 0 0 4.6067 4.9825 -4.3038 C 0 0 2 0 0 0 4.1512 5.9312 -4.5914 H 0 0 0 0 0 0 3.7450 3.7846 -4.7215 C 0 0 1 0 0 0 3.9612 3.4587 -5.7391 H 0 0 0 0 0 0 4.1170 2.7656 -3.7863 O 0 0 0 0 0 0 2.2507 4.1333 -4.6059 C 0 0 0 0 0 0 1.4428 2.9924 -4.7964 O 0 0 0 0 0 0 -0.1255 3.2940 -4.4967 P 0 0 0 0 0 0 -0.5264 4.3372 -5.5152 O 0 0 0 0 0 0 5.9355 4.9553 -4.8033 O 0 0 0 0 0 0 5.9326 5.3327 -2.2879 O 0 0 0 0 0 0 -3.6346 -4.7469 -0.1125 H 0 0 0 0 0 0 -1.8901 -4.8882 -0.3137 H 0 0 0 0 0 0 -2.5568 -4.2714 1.1989 H 0 0 0 0 0 0 -3.4563 -2.2637 -0.0321 H 0 0 0 0 0 0 -2.7949 -2.8771 -1.5260 H 0 0 0 0 0 0 -0.4810 -2.7162 -0.5789 H 0 0 0 0 0 0 -1.1346 -2.1054 0.9239 H 0 0 0 0 0 0 -2.0828 -0.1251 -0.3084 H 0 0 0 0 0 0 -1.4227 -0.7391 -1.8002 H 0 0 0 0 0 0 0.8862 -0.5715 -0.8745 H 0 0 0 0 0 0 0.2491 0.0291 0.6390 H 0 0 0 0 0 0 -0.0815 1.3767 -2.0913 H 0 0 0 0 0 0 -0.7214 2.0360 -0.6298 H 0 0 0 0 0 0 2.1308 1.9498 -2.7186 H 0 0 0 0 0 0 -0.0996 2.3465 1.2744 H 0 0 0 0 0 0 1.0240 3.1663 2.3520 H 0 0 0 0 0 0 2.0373 4.5829 -3.6365 H 0 0 0 0 0 0 1.9768 4.8780 -5.3543 H 0 0 0 0 0 0 6.4331 5.1858 -4.0208 H 0 0 0 0 0 0 5.8874 5.1288 -1.3548 H 0 0 0 0 0 0 -0.8309 1.9681 -4.6593 O 0 5 0 0 0 0 -0.1669 3.8120 -3.0732 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC03646952 > 15_S_23_9_17_16 > 17_S_29_15_19_18 > 19_S_28_17_21_20 > 21_S_23_19_24_22 > -83.7354 > 6.457e-05 > 1 > 15_S_23_9_17_16 > 17_S_29_15_19_18 > 19_S_28_17_21_20 > 21_S_23_19_24_22 > 15_S_23_9_17_16 > 17_S_29_15_19_18 > 19_S_28_17_21_20 > 21_S_23_19_24_22 > ZINC03646952-77 $$$$ ZINC03650038 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.2742 -4.0447 5.0887 C 0 0 0 0 0 0 -6.9392 -3.4909 3.7158 C 0 0 0 0 0 0 -5.8582 -2.5980 3.5763 C 0 0 0 0 0 0 -5.5199 -2.0637 2.3192 C 0 0 0 0 0 0 -6.2570 -2.4426 1.1629 C 0 0 0 0 0 0 -7.3604 -3.3173 1.3159 C 0 0 0 0 0 0 -7.7018 -3.8442 2.5792 C 0 0 0 0 0 0 -8.8900 -4.7818 2.6963 C 0 0 0 0 0 0 -5.8668 -1.9227 -0.0360 N 0 0 0 0 0 0 -4.9171 -0.8879 -0.1398 C 0 0 0 0 0 0 -4.6975 -0.2605 -1.2553 N 0 0 0 0 0 0 -3.7339 0.7479 -1.3334 C 0 0 0 0 0 0 -3.6475 1.3788 -2.3866 O 0 0 0 0 0 0 -2.9473 1.0199 -0.2468 N 0 0 0 0 0 0 -3.1511 0.5393 1.0136 C 0 0 0 0 0 0 -2.5689 0.9543 2.0260 O 0 0 0 0 0 0 -4.1943 -0.5492 1.1414 C 0 0 0 0 0 0 -4.4711 -1.1309 2.2531 N 0 0 0 0 0 0 -1.7750 1.8961 -0.4561 C 0 0 0 0 0 0 -0.5859 1.0409 -0.8987 C 0 0 0 0 0 0 -0.7339 -0.2045 -0.8912 O 0 0 0 0 0 0 -6.3742 -2.4896 -1.2971 C 0 0 0 0 0 0 -7.4371 -1.5902 -1.9736 C 0 0 1 0 0 0 -7.3888 -0.5702 -1.5894 H 0 0 0 0 0 0 -7.3310 -1.5396 -3.5215 C 0 0 1 0 0 0 -7.5497 -2.5254 -3.9360 H 0 0 0 0 0 0 -8.2703 -0.4841 -4.1592 C 0 0 1 0 0 0 -8.0609 0.5064 -3.7505 H 0 0 0 0 0 0 -8.1876 -0.4271 -5.6956 C 0 0 0 0 0 0 -9.3018 0.3087 -6.1948 O 0 0 0 0 0 0 -9.6283 -0.7835 -3.9155 O 0 0 0 0 0 0 -6.0130 -1.2084 -3.9109 O 0 0 0 0 0 0 -8.7055 -2.1177 -1.6501 O 0 0 0 0 0 0 -7.2307 -5.1338 5.0821 H 0 0 0 0 0 0 -6.5723 -3.6875 5.8427 H 0 0 0 0 0 0 -8.2753 -3.7364 5.3903 H 0 0 0 0 0 0 -5.2811 -2.3038 4.4413 H 0 0 0 0 0 0 -7.9742 -3.5847 0.4696 H 0 0 0 0 0 0 -8.5707 -5.7575 3.0626 H 0 0 0 0 0 0 -9.6302 -4.3752 3.3854 H 0 0 0 0 0 0 -9.3781 -4.9295 1.7325 H 0 0 0 0 0 0 -1.4815 2.4442 0.4391 H 0 0 0 0 0 0 -1.9486 2.6632 -1.2111 H 0 0 0 0 0 0 -5.5145 -2.6134 -1.9573 H 0 0 0 0 0 0 -6.7307 -3.5127 -1.1906 H 0 0 0 0 0 0 -7.2518 0.0414 -6.0071 H 0 0 0 0 0 0 -8.1990 -1.4318 -6.1220 H 0 0 0 0 0 0 -9.1525 0.4784 -7.1148 H 0 0 0 0 0 0 -10.0532 -0.3573 -4.6616 H 0 0 0 0 0 0 -5.6141 -0.6369 -3.2605 H 0 0 0 0 0 0 -9.3188 -1.7157 -2.2677 H 0 0 0 0 0 0 0.4470 1.6514 -1.2368 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03650038 > 23_S_33_25_22_24 > 25_S_32_27_23_26 > 27_R_31_25_29_28 > -29.676 > 8.03481e-05 > 1 > 23_S_33_25_22_24 > 25_S_32_27_23_26 > 27_R_31_25_29_28 > 23_S_33_25_22_24 > 25_S_32_27_23_26 > 27_R_31_25_29_28 > ZINC03650038-78 $$$$ ZINC03651165 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.0210 8.1914 0.7765 C 0 0 0 0 0 0 -0.2557 7.4556 2.0971 C 0 0 0 0 0 0 -0.1598 8.1338 3.3566 C 0 0 0 0 0 0 -0.3521 7.3878 4.5440 C 0 0 0 0 0 0 -0.6445 6.0150 4.5133 C 0 0 0 0 0 0 -0.7474 5.3579 3.2798 C 0 0 0 0 0 0 -0.5508 6.0645 2.0773 C 0 0 0 0 0 0 -0.6666 5.3836 0.9184 N 0 0 0 0 0 0 -0.0937 4.2615 0.4279 C 0 0 0 0 0 0 1.0824 3.7899 1.0571 C 0 0 0 0 0 0 1.7319 2.6266 0.6119 C 0 0 0 0 0 0 1.2129 1.9147 -0.4799 C 0 0 0 0 0 0 0.0491 2.3729 -1.1226 C 0 0 0 0 0 0 -0.6245 3.5464 -0.6909 C 0 0 0 0 0 0 -1.8566 3.9738 -1.4404 C 0 0 0 0 0 0 -2.3305 5.1157 -1.4090 O 0 0 0 0 0 0 -2.4127 2.9543 -2.1444 O 0 0 0 0 0 0 -3.5015 3.2613 -2.9662 C 0 0 2 0 0 0 -3.3787 4.2389 -3.4392 H 0 0 0 0 0 0 -4.8205 3.1577 -2.1461 C 0 0 2 0 0 0 -4.8523 2.1758 -1.6692 H 0 0 0 0 0 0 -6.0135 3.3426 -3.1034 C 0 0 1 0 0 0 -6.0154 4.3577 -3.5049 H 0 0 0 0 0 0 -5.9519 2.3389 -4.2616 C 0 0 2 0 0 0 -6.0573 1.3188 -3.8894 H 0 0 0 0 0 0 -4.5665 2.4818 -4.9526 C 0 0 1 0 0 0 -4.4718 3.4839 -5.3738 H 0 0 0 0 0 0 -3.5362 2.3058 -3.9771 O 0 0 0 0 0 0 -4.3772 1.5078 -6.1379 C 0 0 0 0 0 0 -3.2108 1.1632 -6.4291 O 0 0 0 0 0 0 -7.0028 2.5930 -5.1803 O 0 0 0 0 0 0 -7.1563 3.1719 -2.2841 O 0 0 0 0 0 0 -4.9785 4.1868 -1.1730 O 0 0 0 0 0 0 0.1400 9.6147 3.5109 C 0 0 0 0 0 0 0.1059 10.3859 2.5267 O 0 0 0 0 0 0 -0.8156 8.9190 0.6116 H 0 0 0 0 0 0 0.9276 8.7268 0.8132 H 0 0 0 0 0 0 0.0247 7.5451 -0.0970 H 0 0 0 0 0 0 -0.2786 7.8907 5.4979 H 0 0 0 0 0 0 -0.7933 5.4736 5.4342 H 0 0 0 0 0 0 -0.9802 4.3042 3.2561 H 0 0 0 0 0 0 -1.2006 5.9033 0.2317 H 0 0 0 0 0 0 1.5030 4.3304 1.8932 H 0 0 0 0 0 0 2.6290 2.2883 1.1080 H 0 0 0 0 0 0 1.7082 1.0214 -0.8320 H 0 0 0 0 0 0 -0.3118 1.8065 -1.9701 H 0 0 0 0 0 0 -6.7367 2.0669 -5.9469 H 0 0 0 0 0 0 -6.9233 3.6412 -1.4911 H 0 0 0 0 0 0 -4.1649 4.6807 -1.1200 H 0 0 0 0 0 0 -5.4043 1.1521 -6.7642 O 0 5 0 0 0 0 0.4082 10.0484 4.6557 O 0 5 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 34 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 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 34 35 2 0 0 0 34 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC03651165 > 18_R_17_28_20_19 > 20_S_33_18_22_21 > 22_R_32_20_24_23 > 24_R_31_26_22_25 > 26_R_28_29_24_27 > 70.7436 > 6.11056e-05 > 1 > 18_R_17_28_20_19 > 20_S_33_18_22_21 > 22_R_32_20_24_23 > 24_R_31_26_22_25 > 26_R_28_29_24_27 > 18_R_17_28_20_19 > 20_S_33_18_22_21 > 22_R_32_20_24_23 > 24_R_31_26_22_25 > 26_R_28_29_24_27 > ZINC03651165-79 $$$$ ZINC03653399 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.7832 -6.9132 -5.6255 C 0 0 0 0 0 0 3.7040 -8.3145 -5.6666 C 0 0 0 0 0 0 3.4141 -9.0306 -4.4902 C 0 0 0 0 0 0 3.2050 -8.3737 -3.2536 C 0 0 0 0 0 0 3.2526 -6.9436 -3.2226 C 0 0 0 0 0 0 3.5505 -6.2376 -4.4150 C 0 0 0 0 0 0 2.9289 -6.1278 -1.9986 C 0 0 0 0 0 0 1.8751 -6.2740 -1.3731 O 0 0 0 0 0 0 3.8155 -5.1612 -1.7219 N 0 0 0 0 0 0 3.7158 -4.1959 -0.6419 C 0 0 0 0 0 0 4.2133 -2.7702 -1.0097 C 0 0 1 0 0 0 3.5867 -2.3423 -1.7927 H 0 0 0 0 0 0 4.0899 -1.9217 0.2835 C 0 0 0 0 0 0 4.2281 -0.4753 0.1692 N 0 0 0 0 0 0 5.0380 0.2588 -0.6812 C 0 0 0 0 0 0 5.0184 1.5590 -0.4844 N 0 0 0 0 0 0 4.1026 1.7165 0.5356 C 0 0 0 0 0 0 3.6092 0.4632 0.9754 C 0 0 0 0 0 0 2.7187 0.2693 1.9980 N 0 0 0 0 0 0 2.3302 1.4275 2.5367 C 0 0 0 0 0 0 2.7017 2.6731 2.2162 N 0 0 0 0 0 0 3.5911 2.8444 1.2138 C 0 0 0 0 0 0 3.9596 4.0873 0.8938 N 0 0 0 0 0 0 5.5905 -2.8134 -1.3923 O 0 0 0 0 0 0 5.8705 -3.0219 -2.7959 C 0 0 0 0 0 0 5.8253 -1.5320 -3.8711 P 0 0 0 0 0 0 4.4922 -0.8637 -3.6114 O 0 0 0 0 0 0 2.9859 -9.2454 -2.0361 C 0 0 0 0 0 0 3.4353 -8.9001 -0.9212 O 0 0 0 0 0 0 4.0148 -6.3450 -6.5144 H 0 0 0 0 0 0 3.8759 -8.8412 -6.5918 H 0 0 0 0 0 0 3.3717 -10.1097 -4.5144 H 0 0 0 0 0 0 3.5891 -5.1553 -4.4084 H 0 0 0 0 0 0 4.6200 -5.0474 -2.3235 H 0 0 0 0 0 0 4.2973 -4.5872 0.1925 H 0 0 0 0 0 0 2.6815 -4.1371 -0.3003 H 0 0 0 0 0 0 4.8227 -2.2636 1.0139 H 0 0 0 0 0 0 3.1110 -2.1047 0.7270 H 0 0 0 0 0 0 5.6644 -0.1994 -1.4342 H 0 0 0 0 0 0 1.6148 1.3414 3.3405 H 0 0 0 0 0 0 3.5008 4.8781 1.3046 H 0 0 0 0 0 0 4.5820 4.1580 0.0981 H 0 0 0 0 0 0 6.8742 -3.4325 -2.8755 H 0 0 0 0 0 0 5.2112 -3.7527 -3.2482 H 0 0 0 0 0 0 6.9894 -0.6678 -3.4307 O 0 5 0 0 0 0 5.9682 -2.0300 -5.2926 O 0 5 0 0 0 0 2.4438 -10.3657 -2.2047 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 M CHG 3 45 -1 46 -1 47 -1 M END > ZINC03653399 > 11_S_24_13_10_12 > 23.9 > 6.35989e-05 > 1 > 11_S_24_13_10_12 > 11_S_24_13_10_12 > ZINC03653399-80 $$$$ ZINC03789073 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.2440 0.6629 0.8530 C 0 0 0 0 0 0 0.1077 -0.7168 1.1046 C 0 0 0 0 0 0 1.2362 -1.5055 1.4181 C 0 0 0 0 0 0 2.5109 -0.8941 1.4557 C 0 0 0 0 0 0 2.6495 0.4849 1.2054 C 0 0 0 0 0 0 1.5167 1.2681 0.9035 C 0 0 0 0 0 0 1.6697 2.7514 0.6391 C 0 0 0 0 0 0 1.6365 3.5707 1.9390 C 0 0 0 0 0 0 1.7489 5.0890 1.6978 C 0 0 2 0 0 0 1.0324 5.3970 0.9344 H 0 0 0 0 0 0 3.1903 5.5320 1.3070 C 0 0 0 0 0 0 3.8037 6.2922 2.5115 C 0 0 0 0 0 0 2.6181 6.5583 3.3900 C 0 0 0 0 0 0 1.4890 5.8974 2.9464 C 0 0 0 0 0 0 0.3141 6.1066 3.6742 C 0 0 0 0 0 0 0.3095 6.9052 4.7539 N 0 0 0 0 0 0 1.4676 7.4770 5.0709 C 0 0 0 0 0 0 2.6389 7.3649 4.4625 N 0 0 0 0 0 0 1.4575 8.2720 6.1704 N 0 0 0 0 0 0 -0.8437 5.5416 3.3345 N 0 0 0 0 0 0 1.0761 -2.9819 1.6633 C 0 0 0 0 0 0 0.1374 -3.6007 1.1584 O 0 0 0 0 0 0 1.9624 -3.5131 2.5037 N 0 0 0 0 0 0 2.0013 -4.8459 3.0761 C 0 0 1 0 0 0 1.0186 -5.3150 3.0113 H 0 0 0 0 0 0 3.0536 -5.7250 2.3524 C 0 0 0 0 0 0 2.7439 -6.0069 0.8625 C 0 0 0 0 0 0 3.7850 -6.8981 0.1830 C 0 0 0 0 0 0 3.3860 -7.9776 -0.3091 O 0 0 0 0 0 0 2.3132 -4.6020 4.5639 C 0 0 0 0 0 0 2.9612 -3.5598 4.8428 O 0 0 0 0 0 0 -0.6334 1.2473 0.6213 H 0 0 0 0 0 0 -0.8663 -1.1834 1.0609 H 0 0 0 0 0 0 3.3891 -1.4865 1.6753 H 0 0 0 0 0 0 3.6319 0.9311 1.2475 H 0 0 0 0 0 0 2.6050 2.9133 0.1032 H 0 0 0 0 0 0 0.8737 3.0762 -0.0318 H 0 0 0 0 0 0 0.6992 3.3459 2.4480 H 0 0 0 0 0 0 2.4272 3.2352 2.6124 H 0 0 0 0 0 0 3.8278 4.7156 0.9670 H 0 0 0 0 0 0 3.1116 6.2309 0.4736 H 0 0 0 0 0 0 4.5152 5.6694 3.0541 H 0 0 0 0 0 0 4.2977 7.2175 2.2153 H 0 0 0 0 0 0 0.6850 8.1147 6.7939 H 0 0 0 0 0 0 2.3627 8.4356 6.5753 H 0 0 0 0 0 0 -0.7927 4.7040 2.7774 H 0 0 0 0 0 0 -1.5470 5.5400 4.0551 H 0 0 0 0 0 0 2.5553 -2.9127 3.0689 H 0 0 0 0 0 0 4.0378 -5.2619 2.4364 H 0 0 0 0 0 0 3.1326 -6.6773 2.8780 H 0 0 0 0 0 0 1.7637 -6.4732 0.7694 H 0 0 0 0 0 0 2.7014 -5.0750 0.3017 H 0 0 0 0 0 0 4.9618 -6.4763 0.1246 O 0 5 0 0 0 0 1.8510 -5.4025 5.4047 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 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 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03789073 > 9_R_14_11_8_10 > 24_S_23_30_26_25 > -118.751 > 8.33649e-05 > 1 > 9_R_14_11_8_10 > 24_S_23_30_26_25 > 9_R_14_11_8_10 > 24_S_23_30_26_25 > ZINC03789073-81 $$$$ ZINC03789073 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.2216 2.1559 0.3756 C 0 0 0 0 0 0 -0.3801 0.8369 0.8431 C 0 0 0 0 0 0 0.7287 -0.0325 0.9139 C 0 0 0 0 0 0 1.9840 0.4038 0.4408 C 0 0 0 0 0 0 2.1419 1.7158 -0.0381 C 0 0 0 0 0 0 1.0505 2.6077 -0.0314 C 0 0 0 0 0 0 1.2613 4.0550 -0.4180 C 0 0 0 0 0 0 1.2433 5.0327 0.7809 C 0 0 0 0 0 0 2.2195 4.7764 1.9661 C 0 0 2 0 0 0 2.1369 5.6285 2.6426 H 0 0 0 0 0 0 3.7195 4.6236 1.5613 C 0 0 0 0 0 0 4.2702 3.3234 2.2089 C 0 0 0 0 0 0 3.1006 2.7942 2.9822 C 0 0 0 0 0 0 1.9653 3.5618 2.8382 C 0 0 0 0 0 0 0.8325 3.1313 3.5358 C 0 0 0 0 0 0 0.8673 2.0523 4.3229 N 0 0 0 0 0 0 1.9997 1.3397 4.3944 C 0 0 0 0 0 0 2.0602 0.2618 5.2180 N 0 0 0 0 0 0 -0.3270 3.7942 3.4950 N 0 0 0 0 0 0 0.5601 -1.4060 1.4882 C 0 0 0 0 0 0 -0.4553 -2.0602 1.2520 O 0 0 0 0 0 0 1.5480 -1.7961 2.3016 N 0 0 0 0 0 0 1.4691 -2.9101 3.2493 C 0 0 1 0 0 0 1.1699 -3.7953 2.6859 H 0 0 0 0 0 0 2.8449 -3.1845 3.9287 C 0 0 0 0 0 0 4.1297 -2.7114 3.1961 C 0 0 0 0 0 0 4.4111 -1.2244 3.3825 C 0 0 0 0 0 0 4.3978 -0.7552 4.5406 O 0 0 0 0 0 0 0.3953 -2.6566 4.3287 C 0 0 0 0 0 0 -0.1816 -3.6460 4.8203 O 0 0 0 0 0 0 -1.0728 2.8197 0.3599 H 0 0 0 0 0 0 -1.3449 0.4885 1.1861 H 0 0 0 0 0 0 2.8388 -0.2587 0.4705 H 0 0 0 0 0 0 3.1200 2.0368 -0.3633 H 0 0 0 0 0 0 2.1961 4.1462 -0.9707 H 0 0 0 0 0 0 0.4803 4.3344 -1.1261 H 0 0 0 0 0 0 1.4558 6.0265 0.3849 H 0 0 0 0 0 0 0.2255 5.0991 1.1619 H 0 0 0 0 0 0 3.8589 4.5871 0.4822 H 0 0 0 0 0 0 4.2901 5.4834 1.9133 H 0 0 0 0 0 0 4.5847 2.5885 1.4666 H 0 0 0 0 0 0 5.1092 3.5194 2.8766 H 0 0 0 0 0 0 1.2452 -0.3831 5.1083 H 0 0 0 0 0 0 2.9317 -0.2731 5.0801 H 0 0 0 0 0 0 -0.5146 4.2004 2.5963 H 0 0 0 0 0 0 -1.0769 3.2180 3.8468 H 0 0 0 0 0 0 2.3538 -1.1899 2.3852 H 0 0 0 0 0 0 2.8502 -2.7636 4.9363 H 0 0 0 0 0 0 2.9148 -4.2587 4.0967 H 0 0 0 0 0 0 4.9900 -3.2433 3.6003 H 0 0 0 0 0 0 4.0848 -2.9570 2.1351 H 0 0 0 0 0 0 4.4675 -0.5025 2.3699 O 0 5 0 0 0 0 0.2424 -1.4697 4.7134 O 0 5 0 0 0 0 3.1122 1.7188 3.7722 N 0 3 0 0 0 0 3.9294 1.0698 3.7789 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 54 2 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03789073 > 9_R_14_11_8_10 > 23_S_22_29_25_24 > -243.395 > 8.20258e-05 > 1 > 9_R_14_11_8_10 > 23_S_22_29_25_24 > 9_R_14_11_8_10 > 23_S_22_29_25_24 > ZINC03789073-82 $$$$ ZINC03806981 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.2670 1.7461 8.6808 C 0 0 0 0 0 0 1.3413 1.5976 9.7515 C 0 0 0 0 0 0 0.1568 2.1338 9.3265 C 0 0 0 0 0 0 0.2933 2.5897 8.0456 O 0 0 0 0 0 0 1.5814 2.3614 7.6712 C 0 0 0 0 0 0 1.9472 2.8009 6.2951 C 0 0 0 0 0 0 1.5787 1.7659 5.2185 C 0 0 0 0 0 0 1.8733 2.2193 3.7742 C 0 0 2 0 0 0 1.3203 3.1448 3.6013 H 0 0 0 0 0 0 1.3535 1.1805 2.7472 C 0 0 0 0 0 0 1.8158 1.5014 1.3310 C 0 0 0 0 0 0 2.8832 2.3067 1.1136 C 0 0 0 0 0 0 3.3236 2.6636 -0.1611 N 0 0 0 0 0 0 2.6709 2.2109 -1.1814 C 0 0 0 0 0 0 1.5685 1.3680 -1.0290 N 0 0 0 0 0 0 1.0962 0.9606 0.1696 C 0 0 0 0 0 0 0.1424 0.1853 0.2201 O 0 0 0 0 0 0 2.9864 2.4989 -2.4896 N 0 0 0 0 0 0 3.6252 2.8544 2.1404 N 0 0 0 0 0 0 3.3717 2.5255 3.5357 C 0 0 0 0 0 0 -1.1351 2.2716 10.0312 C 0 0 0 0 0 0 -1.2972 1.7459 11.1346 O 0 0 0 0 0 0 -2.0612 2.9863 9.3941 N 0 0 0 0 0 0 -3.4456 3.2243 9.7681 C 0 0 1 0 0 0 -3.7729 2.4643 10.4788 H 0 0 0 0 0 0 -3.6214 4.6301 10.4024 C 0 0 0 0 0 0 -2.7749 4.8838 11.6747 C 0 0 0 0 0 0 -3.0195 6.2518 12.3161 C 0 0 0 0 0 0 -4.1864 6.5329 12.6692 O 0 0 0 0 0 0 -4.2426 3.0213 8.4675 C 0 0 0 0 0 0 -3.6574 3.3179 7.3948 O 0 0 0 0 0 0 3.3026 1.4445 8.6558 H 0 0 0 0 0 0 1.5012 1.1658 10.7281 H 0 0 0 0 0 0 3.0147 3.0145 6.2724 H 0 0 0 0 0 0 1.4412 3.7436 6.0814 H 0 0 0 0 0 0 0.5125 1.5478 5.3077 H 0 0 0 0 0 0 2.0953 0.8285 5.4266 H 0 0 0 0 0 0 1.7091 0.1806 2.9956 H 0 0 0 0 0 0 0.2632 1.1458 2.7776 H 0 0 0 0 0 0 1.0729 1.0115 -1.8254 H 0 0 0 0 0 0 2.4713 2.1985 -3.3006 H 0 0 0 0 0 0 3.7522 3.1183 -2.7081 H 0 0 0 0 0 0 4.3697 3.5002 1.9244 H 0 0 0 0 0 0 3.9813 1.6635 3.8090 H 0 0 0 0 0 0 3.6987 3.3623 4.1527 H 0 0 0 0 0 0 -1.9227 3.2409 8.4215 H 0 0 0 0 0 0 -3.3868 5.3945 9.6611 H 0 0 0 0 0 0 -4.6757 4.7713 10.6445 H 0 0 0 0 0 0 -2.9916 4.1211 12.4210 H 0 0 0 0 0 0 -1.7138 4.8027 11.4437 H 0 0 0 0 0 0 -2.0243 6.9927 12.4853 O 0 5 0 0 0 0 -5.3805 2.5094 8.5428 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03806981 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > -4.07643 > 6.1885e-05 > 1 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > ZINC03806981-83 $$$$ ZINC03807013 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.5855 1.8020 9.0218 C 0 0 0 0 0 0 -0.7038 1.5983 8.5824 C 0 0 0 0 0 0 -0.7763 1.9175 7.2187 N 0 0 0 0 0 0 0.4377 2.3362 6.8949 C 0 0 0 0 0 0 1.2884 2.2759 7.9256 N 0 0 0 0 0 0 2.2595 2.5422 7.9112 H 0 0 0 0 0 0 0.8454 2.7918 5.5353 C 0 0 0 0 0 0 1.4633 1.6601 4.6963 C 0 0 0 0 0 0 1.8134 2.0637 3.2500 C 0 0 2 0 0 0 0.9004 2.4381 2.7825 H 0 0 0 0 0 0 2.2748 0.8350 2.4250 C 0 0 0 0 0 0 2.8228 1.2400 1.0622 C 0 0 0 0 0 0 3.2510 2.5046 0.8331 C 0 0 0 0 0 0 3.7308 2.9356 -0.4037 N 0 0 0 0 0 0 3.7576 2.0864 -1.3784 C 0 0 0 0 0 0 3.3385 0.7654 -1.2089 N 0 0 0 0 0 0 2.8777 0.2693 -0.0395 C 0 0 0 0 0 0 2.5530 -0.9148 0.0392 O 0 0 0 0 0 0 4.1929 2.3835 -2.6496 N 0 0 0 0 0 0 3.2426 3.4826 1.8069 N 0 0 0 0 0 0 2.8642 3.1983 3.1834 C 0 0 0 0 0 0 -1.8326 1.1165 9.4370 C 0 0 0 0 0 0 -1.6321 0.5752 10.5273 O 0 0 0 0 0 0 -3.0360 1.3759 8.9312 N 0 0 0 0 0 0 -4.3385 1.0676 9.5047 C 0 0 1 0 0 0 -4.2303 0.2631 10.2335 H 0 0 0 0 0 0 -4.9505 2.3049 10.2175 C 0 0 0 0 0 0 -4.0787 2.9026 11.3538 C 0 0 0 0 0 0 -4.7099 4.0657 12.1277 C 0 0 0 0 0 0 -5.9321 4.2958 11.9913 O 0 0 0 0 0 0 -5.1912 0.5158 8.3511 C 0 0 0 0 0 0 -5.0042 1.0190 7.2161 O 0 0 0 0 0 0 1.0026 1.6600 10.0079 H 0 0 0 0 0 0 1.5363 3.6261 5.6473 H 0 0 0 0 0 0 -0.0407 3.1847 5.0342 H 0 0 0 0 0 0 0.7489 0.8348 4.6691 H 0 0 0 0 0 0 2.3488 1.2733 5.2011 H 0 0 0 0 0 0 3.0587 0.2895 2.9504 H 0 0 0 0 0 0 1.4406 0.1441 2.2937 H 0 0 0 0 0 0 3.3699 0.1098 -1.9680 H 0 0 0 0 0 0 4.1934 1.7558 -3.4365 H 0 0 0 0 0 0 4.4998 3.3163 -2.8820 H 0 0 0 0 0 0 3.5204 4.4229 1.5670 H 0 0 0 0 0 0 3.7589 2.9183 3.7407 H 0 0 0 0 0 0 2.4757 4.1125 3.6322 H 0 0 0 0 0 0 -3.1026 1.6780 7.9661 H 0 0 0 0 0 0 -5.1588 3.0826 9.4821 H 0 0 0 0 0 0 -5.9222 2.0224 10.6247 H 0 0 0 0 0 0 -3.8317 2.1240 12.0739 H 0 0 0 0 0 0 -3.1353 3.2633 10.9480 H 0 0 0 0 0 0 -3.9456 4.7184 12.8748 O 0 5 0 0 0 0 -5.9603 -0.4411 8.5912 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03807013 > 9_R_21_11_8_10 > 25_S_24_31_27_26 > 0.0489328 > 0.000130337 > 1 > 9_R_21_11_8_10 > 25_S_24_31_27_26 > 9_R_21_11_8_10 > 25_S_24_31_27_26 > ZINC03807013-84 $$$$ ZINC03807013 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.2007 -1.0565 8.9498 C 0 0 0 0 0 0 -0.7101 0.1974 9.1707 C 0 0 0 0 0 0 -0.6102 -0.1348 7.0020 C 0 0 0 0 0 0 -1.1444 -1.2241 7.5840 N 0 0 0 0 0 0 -1.6011 -1.9722 7.0809 H 0 0 0 0 0 0 -0.5149 0.1845 5.5470 C 0 0 0 0 0 0 0.8820 0.6757 5.1273 C 0 0 0 0 0 0 0.9318 1.2118 3.6853 C 0 0 2 0 0 0 0.3876 0.5163 3.0445 H 0 0 0 0 0 0 2.3863 1.2699 3.1555 C 0 0 0 0 0 0 2.4734 2.0023 1.8222 C 0 0 0 0 0 0 1.4927 2.8501 1.4285 C 0 0 0 0 0 0 1.5302 3.5494 0.2220 N 0 0 0 0 0 0 2.5521 3.3826 -0.5515 C 0 0 0 0 0 0 3.5968 2.5219 -0.2073 N 0 0 0 0 0 0 3.6301 1.8056 0.9383 C 0 0 0 0 0 0 4.5804 1.0575 1.1704 O 0 0 0 0 0 0 2.7142 4.0158 -1.7624 N 0 0 0 0 0 0 0.3737 3.1029 2.1967 N 0 0 0 0 0 0 0.2497 2.5971 3.5572 C 0 0 0 0 0 0 -0.9549 1.0235 10.3924 C 0 0 0 0 0 0 -1.0124 0.5182 11.5134 O 0 0 0 0 0 0 -1.2879 2.2835 10.0913 N 0 0 0 0 0 0 -2.6719 2.7816 10.0690 C 0 0 1 0 0 0 -2.7915 3.2992 11.0213 H 0 0 0 0 0 0 -2.8649 3.8370 8.9354 C 0 0 0 0 0 0 -1.6285 4.6219 8.4121 C 0 0 0 0 0 0 -0.7607 3.8191 7.4446 C 0 0 0 0 0 0 -1.1176 3.6839 6.2603 O 0 0 0 0 0 0 -3.7819 1.6984 10.0262 C 0 0 0 0 0 0 -3.6699 0.7944 9.1621 O 0 0 0 0 0 0 -1.7259 -1.7027 9.6392 H 0 0 0 0 0 0 -1.2666 0.9568 5.3728 H 0 0 0 0 0 0 -0.8121 -0.7002 4.9848 H 0 0 0 0 0 0 1.5931 -0.1415 5.2496 H 0 0 0 0 0 0 1.2131 1.4712 5.7985 H 0 0 0 0 0 0 3.0275 1.7965 3.8629 H 0 0 0 0 0 0 2.7871 0.2617 3.0475 H 0 0 0 0 0 0 4.3847 2.3979 -0.8160 H 0 0 0 0 0 0 3.5025 3.9257 -2.3813 H 0 0 0 0 0 0 2.0169 4.6660 -2.0945 H 0 0 0 0 0 0 -0.2422 3.8617 1.9417 H 0 0 0 0 0 0 0.7030 3.3134 4.2453 H 0 0 0 0 0 0 -0.8067 2.5454 3.8228 H 0 0 0 0 0 0 -0.7885 2.6495 9.2820 H 0 0 0 0 0 0 -3.3158 3.3395 8.0735 H 0 0 0 0 0 0 -3.6240 4.5459 9.2648 H 0 0 0 0 0 0 -1.9698 5.5026 7.8689 H 0 0 0 0 0 0 -1.0227 4.9883 9.2407 H 0 0 0 0 0 0 0.2003 3.1901 7.9422 O 0 5 0 0 0 0 -4.7092 1.7845 10.8560 O 0 5 0 0 0 0 -0.3093 0.7145 7.9805 N 0 3 0 0 0 0 -0.0492 1.7217 7.8546 H 0 0 0 0 0 0 1 4 1 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 2 21 1 0 0 0 2 52 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 52 2 0 0 0 4 5 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 M CHG 3 50 -1 51 -1 52 1 M END > ZINC03807013 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > -129.117 > 0.000111463 > 1 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > 8_R_20_10_7_9 > 24_S_23_30_26_25 > ZINC03807013-85 $$$$ ZINC03807205 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.0002 3.6226 0.5742 C 0 0 0 0 0 0 1.0113 2.2154 0.6461 C 0 0 0 0 0 0 -0.1863 1.4795 0.5125 C 0 0 0 0 0 0 -1.4035 2.1768 0.3329 C 0 0 0 0 0 0 -1.4170 3.5833 0.2615 C 0 0 0 0 0 0 -0.2149 4.3109 0.3784 C 0 0 0 0 0 0 -0.2304 5.8222 0.2784 C 0 0 0 0 0 0 -0.1341 6.2920 -1.1798 C 0 0 0 0 0 0 -0.1653 7.8217 -1.3158 C 0 0 0 0 0 0 -0.0948 8.2907 -2.7822 C 0 0 2 0 0 0 -0.8791 7.8170 -3.3749 H 0 0 0 0 0 0 1.2972 8.0463 -3.4325 C 0 0 0 0 0 0 1.7238 9.3342 -3.9790 N 0 0 0 0 0 0 0.8655 10.2950 -3.6396 C 0 0 0 0 0 0 -0.2193 9.7842 -2.9592 C 0 0 0 0 0 0 -1.2146 10.6947 -2.5919 C 0 0 0 0 0 0 -1.0771 12.0032 -2.8690 N 0 0 0 0 0 0 0.0414 12.3607 -3.4959 C 0 0 0 0 0 0 1.0385 11.5919 -3.9147 N 0 0 0 0 0 0 0.1692 13.6882 -3.7643 N 0 0 0 0 0 0 -2.3382 10.3266 -1.9719 N 0 0 0 0 0 0 -0.1590 -0.0226 0.5995 C 0 0 0 0 0 0 0.7196 -0.5955 1.2466 O 0 0 0 0 0 0 -1.0867 -0.6443 -0.1265 N 0 0 0 0 0 0 -1.2320 -2.0596 -0.4118 C 0 0 1 0 0 0 -0.2948 -2.5840 -0.2208 H 0 0 0 0 0 0 -2.3670 -2.6787 0.4437 C 0 0 0 0 0 0 -2.1026 -2.6684 1.9685 C 0 0 0 0 0 0 -3.2234 -3.3145 2.7849 C 0 0 0 0 0 0 -4.3658 -2.8099 2.7056 O 0 0 0 0 0 0 -1.5024 -2.1065 -1.9269 C 0 0 0 0 0 0 -2.0547 -1.0964 -2.4351 O 0 0 0 0 0 0 1.9290 4.1648 0.6664 H 0 0 0 0 0 0 1.9414 1.6863 0.7976 H 0 0 0 0 0 0 -2.3329 1.6295 0.2483 H 0 0 0 0 0 0 -2.3567 4.0937 0.1121 H 0 0 0 0 0 0 -1.1463 6.1955 0.7381 H 0 0 0 0 0 0 0.5955 6.2282 0.8636 H 0 0 0 0 0 0 0.7813 5.8951 -1.6203 H 0 0 0 0 0 0 -0.9574 5.8583 -1.7496 H 0 0 0 0 0 0 -1.0832 8.1842 -0.8543 H 0 0 0 0 0 0 0.6541 8.2621 -0.7458 H 0 0 0 0 0 0 2.0304 7.7092 -2.6983 H 0 0 0 0 0 0 1.2401 7.2902 -4.2171 H 0 0 0 0 0 0 2.6850 9.5594 -4.1793 H 0 0 0 0 0 0 0.8483 13.9280 -4.4658 H 0 0 0 0 0 0 -0.6768 14.2282 -3.7067 H 0 0 0 0 0 0 -2.5648 9.3530 -1.8442 H 0 0 0 0 0 0 -3.0656 11.0049 -1.8151 H 0 0 0 0 0 0 -1.6198 -0.1293 -0.8207 H 0 0 0 0 0 0 -3.3058 -2.1637 0.2351 H 0 0 0 0 0 0 -2.5215 -3.7098 0.1238 H 0 0 0 0 0 0 -1.1662 -3.1811 2.1856 H 0 0 0 0 0 0 -1.9897 -1.6466 2.3261 H 0 0 0 0 0 0 -2.9185 -4.2851 3.5141 O 0 5 0 0 0 0 -1.0993 -3.0994 -2.5698 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 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 31 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC03807205 > 10_S_12_15_9_11 > 25_S_24_31_27_26 > -115.317 > 0.000106235 > 1 > 10_S_12_15_9_11 > 25_S_24_31_27_26 > 10_S_12_15_9_11 > 25_S_24_31_27_26 > ZINC03807205-86 $$$$ ZINC03807205 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.5589 4.4436 0.6621 C 0 0 0 0 0 0 1.9822 3.3145 0.0474 C 0 0 0 0 0 0 0.6252 2.9913 0.2690 C 0 0 0 0 0 0 -0.1075 3.7371 1.2242 C 0 0 0 0 0 0 0.4624 4.8738 1.8310 C 0 0 0 0 0 0 1.7746 5.2691 1.4951 C 0 0 0 0 0 0 2.2864 6.6372 1.9048 C 0 0 0 0 0 0 2.4849 7.6028 0.7052 C 0 0 0 0 0 0 1.2405 7.8996 -0.1759 C 0 0 0 0 0 0 0.8730 6.7751 -1.1744 C 0 0 2 0 0 0 0.6533 5.8530 -0.6507 H 0 0 0 0 0 0 1.9279 6.4718 -2.2683 C 0 0 0 0 0 0 1.1864 6.2093 -3.5036 N 0 0 0 0 0 0 -0.1040 6.4769 -3.2909 C 0 0 0 0 0 0 -0.3608 6.9258 -2.0173 C 0 0 0 0 0 0 -1.6984 7.1366 -1.6767 C 0 0 0 0 0 0 -2.6731 6.9514 -2.5787 N 0 0 0 0 0 0 -2.3369 6.3214 -3.7105 C 0 0 0 0 0 0 -3.3239 5.6777 -4.3906 N 0 0 0 0 0 0 -2.0808 7.5116 -0.4502 N 0 0 0 0 0 0 -0.0305 1.9146 -0.5572 C 0 0 0 0 0 0 0.6407 1.0679 -1.1473 O 0 0 0 0 0 0 -1.3440 2.0759 -0.7247 N 0 0 0 0 0 0 -2.0989 1.7802 -1.9338 C 0 0 1 0 0 0 -1.5915 1.0765 -2.5953 H 0 0 0 0 0 0 -3.5147 1.3038 -1.5404 C 0 0 0 0 0 0 -3.5502 -0.0442 -0.7875 C 0 0 0 0 0 0 -4.9547 -0.4704 -0.3540 C 0 0 0 0 0 0 -5.0497 -1.5842 0.2038 O 0 0 0 0 0 0 -2.2584 3.1595 -2.6004 C 0 0 0 0 0 0 -2.2149 4.1728 -1.8595 O 0 0 0 0 0 0 3.5733 4.7204 0.4157 H 0 0 0 0 0 0 2.5599 2.7303 -0.6553 H 0 0 0 0 0 0 -1.1352 3.4833 1.4448 H 0 0 0 0 0 0 -0.1435 5.4773 2.4906 H 0 0 0 0 0 0 1.5979 7.0822 2.6241 H 0 0 0 0 0 0 3.2311 6.5056 2.4338 H 0 0 0 0 0 0 2.8437 8.5502 1.1088 H 0 0 0 0 0 0 3.2957 7.2368 0.0751 H 0 0 0 0 0 0 0.3989 8.1174 0.4806 H 0 0 0 0 0 0 1.4200 8.8145 -0.7418 H 0 0 0 0 0 0 2.5753 7.3338 -2.4344 H 0 0 0 0 0 0 2.5596 5.6259 -1.9933 H 0 0 0 0 0 0 1.3825 5.3396 -3.9797 H 0 0 0 0 0 0 -3.0466 4.6745 -4.3964 H 0 0 0 0 0 0 -4.1684 5.6774 -3.8452 H 0 0 0 0 0 0 -1.4554 7.1531 0.2529 H 0 0 0 0 0 0 -3.0340 7.2293 -0.2807 H 0 0 0 0 0 0 -1.7058 2.9366 -0.3387 H 0 0 0 0 0 0 -4.0101 2.0633 -0.9324 H 0 0 0 0 0 0 -4.1239 1.2082 -2.4407 H 0 0 0 0 0 0 -3.1334 -0.8334 -1.4117 H 0 0 0 0 0 0 -2.9358 0.0055 0.1102 H 0 0 0 0 0 0 -5.9082 0.3108 -0.5713 O 0 5 0 0 0 0 -2.4375 3.2711 -3.8365 O 0 5 0 0 0 0 -1.0802 6.2132 -4.1577 N 0 3 0 0 0 0 -0.8782 5.7026 -5.0150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 56 2 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 3 54 -1 55 -1 56 1 M END > ZINC03807205 > 10_S_12_15_9_11 > 24_S_23_30_26_25 > -211.308 > 6.59447e-05 > 1 > 10_S_12_15_9_11 > 24_S_23_30_26_25 > 10_S_12_15_9_11 > 24_S_23_30_26_25 > ZINC03807205-87 $$$$ ZINC03807213 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 2.0098 -4.2051 1.1117 C 0 0 0 0 0 0 1.9907 -2.7977 1.0459 C 0 0 0 0 0 0 0.9925 -2.1261 0.3067 C 0 0 0 0 0 0 0.0244 -2.8881 -0.3878 C 0 0 0 0 0 0 0.0410 -4.2948 -0.3227 C 0 0 0 0 0 0 1.0327 -4.9581 0.4288 C 0 0 0 0 0 0 1.0411 -6.4706 0.5083 C 0 0 0 0 0 0 0.2829 -6.9802 1.7418 C 0 0 0 0 0 0 0.2245 -8.5144 1.8023 C 0 0 0 0 0 0 -0.5150 -9.0290 3.0287 C 0 0 0 0 0 0 0.1822 -9.4258 4.1839 C 0 0 0 0 0 0 -0.4459 -9.9042 5.2729 N 0 0 0 0 0 0 -1.7584 -9.9774 5.1899 C 0 0 0 0 0 0 -2.5338 -9.6345 4.1768 N 0 0 0 0 0 0 -1.9103 -9.1580 3.0934 C 0 0 0 0 0 0 -2.6986 -8.8114 2.0756 N 0 0 0 0 0 0 -2.3916 -10.4512 6.2931 N 0 0 0 0 0 0 0.9943 -0.6227 0.2346 C 0 0 0 0 0 0 2.0432 0.0087 0.3761 O 0 0 0 0 0 0 -0.2067 -0.0650 0.0903 N 0 0 0 0 0 0 -0.5843 1.3345 0.1549 C 0 0 1 0 0 0 0.1833 1.9106 0.6734 H 0 0 0 0 0 0 -0.8060 1.9112 -1.2671 C 0 0 0 0 0 0 0.4623 1.9476 -2.1532 C 0 0 0 0 0 0 0.2202 2.5505 -3.5381 C 0 0 0 0 0 0 0.9012 3.5510 -3.8575 O 0 0 0 0 0 0 -1.8510 1.3356 1.0301 C 0 0 0 0 0 0 -2.5454 0.2860 1.0224 O 0 0 0 0 0 0 2.7762 -4.6980 1.6905 H 0 0 0 0 0 0 2.7406 -2.2192 1.5667 H 0 0 0 0 0 0 -0.7361 -2.3910 -0.9752 H 0 0 0 0 0 0 -0.7147 -4.8539 -0.8540 H 0 0 0 0 0 0 0.5966 -6.8745 -0.4022 H 0 0 0 0 0 0 2.0743 -6.8192 0.5266 H 0 0 0 0 0 0 0.7594 -6.5891 2.6420 H 0 0 0 0 0 0 -0.7281 -6.5704 1.7310 H 0 0 0 0 0 0 -0.2522 -8.9102 0.9043 H 0 0 0 0 0 0 1.2370 -8.9200 1.8055 H 0 0 0 0 0 0 1.2594 -9.3643 4.2345 H 0 0 0 0 0 0 -2.3309 -8.1388 1.4214 H 0 0 0 0 0 0 -3.6728 -8.6970 2.3052 H 0 0 0 0 0 0 -1.8532 -10.4138 7.1411 H 0 0 0 0 0 0 -3.3711 -10.2299 6.3461 H 0 0 0 0 0 0 -1.0470 -0.6203 0.2206 H 0 0 0 0 0 0 -1.5868 1.3434 -1.7751 H 0 0 0 0 0 0 -1.1954 2.9257 -1.1745 H 0 0 0 0 0 0 1.2475 2.5137 -1.6532 H 0 0 0 0 0 0 0.8490 0.9412 -2.3021 H 0 0 0 0 0 0 -0.6124 1.9845 -4.2812 O 0 5 0 0 0 0 -2.0767 2.3362 1.7438 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC03807213 > 21_S_20_27_23_22 > -136.585 > 8.42409e-05 > 1 > 21_S_20_27_23_22 > 21_S_20_27_23_22 > ZINC03807213-88 $$$$ ZINC03807213 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.7845 -5.3111 1.0961 C 0 0 0 0 0 0 2.6049 -3.9485 1.3904 C 0 0 0 0 0 0 1.5755 -3.2127 0.7678 C 0 0 0 0 0 0 0.7888 -3.8324 -0.2306 C 0 0 0 0 0 0 0.9651 -5.1984 -0.5246 C 0 0 0 0 0 0 1.9293 -5.9528 0.1771 C 0 0 0 0 0 0 2.0075 -7.4569 0.0096 C 0 0 0 0 0 0 1.6682 -8.2135 1.3146 C 0 0 0 0 0 0 0.1685 -8.3123 1.6789 C 0 0 0 0 0 0 -0.5883 -6.9891 1.8236 C 0 0 0 0 0 0 -0.1878 -6.0047 2.7475 C 0 0 0 0 0 0 -1.9568 -4.6419 2.1063 C 0 0 0 0 0 0 -2.4074 -5.5401 1.2354 N 0 0 0 0 0 0 -1.7281 -6.6684 1.0699 C 0 0 0 0 0 0 -2.2213 -7.4857 0.1337 N 0 0 0 0 0 0 -2.6368 -3.4804 2.2514 N 0 0 0 0 0 0 1.3165 -1.8023 1.2118 C 0 0 0 0 0 0 2.2252 -1.1118 1.6751 O 0 0 0 0 0 0 0.0348 -1.4320 1.1874 N 0 0 0 0 0 0 -0.5560 -0.3806 2.0046 C 0 0 1 0 0 0 0.0972 0.4934 1.9973 H 0 0 0 0 0 0 -1.9574 -0.0044 1.4415 C 0 0 0 0 0 0 -2.1233 -0.0004 -0.1061 C 0 0 0 0 0 0 -2.4324 -1.3582 -0.7457 C 0 0 0 0 0 0 -2.7903 -1.3698 -1.9375 O 0 0 0 0 0 0 -0.7144 -0.8859 3.4561 C 0 0 0 0 0 0 -0.9160 -2.1179 3.6255 O 0 0 0 0 0 0 3.5482 -5.8666 1.6198 H 0 0 0 0 0 0 3.2239 -3.4686 2.1361 H 0 0 0 0 0 0 0.0154 -3.2753 -0.7440 H 0 0 0 0 0 0 0.3168 -5.6622 -1.2532 H 0 0 0 0 0 0 1.3592 -7.7845 -0.8037 H 0 0 0 0 0 0 3.0261 -7.6976 -0.2975 H 0 0 0 0 0 0 2.0406 -9.2336 1.2121 H 0 0 0 0 0 0 2.2296 -7.7925 2.1490 H 0 0 0 0 0 0 -0.3212 -8.9557 0.9492 H 0 0 0 0 0 0 0.0720 -8.8409 2.6278 H 0 0 0 0 0 0 0.6890 -6.0804 3.3749 H 0 0 0 0 0 0 -1.5393 -8.0412 -0.3511 H 0 0 0 0 0 0 -2.8717 -7.0057 -0.4717 H 0 0 0 0 0 0 -2.0865 -2.8222 2.8321 H 0 0 0 0 0 0 -2.7224 -3.0298 1.3179 H 0 0 0 0 0 0 -0.6475 -2.0314 0.7307 H 0 0 0 0 0 0 -2.7241 -0.6527 1.8675 H 0 0 0 0 0 0 -2.2039 0.9867 1.8219 H 0 0 0 0 0 0 -2.9524 0.6560 -0.3685 H 0 0 0 0 0 0 -1.2392 0.4209 -0.5837 H 0 0 0 0 0 0 -2.2948 -2.3870 -0.0422 O 0 5 0 0 0 0 -0.7193 -0.0443 4.3733 O 0 5 0 0 0 0 -0.9046 -4.8740 2.8808 N 0 3 0 0 0 0 -0.5924 -4.0911 3.4912 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 50 2 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 50 51 1 0 0 0 M CHG 3 48 -1 49 -1 50 1 M END > ZINC03807213 > 20_S_19_26_22_21 > -255.984 > 0.000108083 > 1 > 20_S_19_26_22_21 > 20_S_19_26_22_21 > ZINC03807213-89 $$$$ ZINC03807227 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.2374 -1.3712 -2.2745 C 0 0 0 0 0 0 -5.1737 -0.4362 -2.4507 C 0 0 0 0 0 0 -4.4852 -0.1752 -1.2956 C 0 0 0 0 0 0 -5.1669 -1.0580 0.0522 S 0 0 0 0 0 0 -6.3590 -1.8102 -0.9803 C 0 0 0 0 0 0 -7.3318 -2.7959 -0.4268 C 0 0 0 0 0 0 -6.6745 -4.1473 -0.1009 C 0 0 0 0 0 0 -7.6162 -5.1644 0.5676 C 0 0 2 0 0 0 -8.1034 -4.6712 1.4111 H 0 0 0 0 0 0 -6.8176 -6.3581 1.1354 C 0 0 0 0 0 0 -7.7119 -7.5302 1.5244 C 0 0 0 0 0 0 -7.2908 -8.5776 2.3570 C 0 0 0 0 0 0 -8.0998 -9.5923 2.6899 N 0 0 0 0 0 0 -9.3183 -9.5528 2.1767 C 0 0 0 0 0 0 -9.8464 -8.6374 1.3844 N 0 0 0 0 0 0 -9.0332 -7.6245 1.0543 C 0 0 0 0 0 0 -9.5380 -6.6856 0.2405 N 0 0 0 0 0 0 -8.7228 -5.6584 -0.3864 C 0 0 0 0 0 0 -10.1402 -10.5799 2.5231 N 0 0 0 0 0 0 -6.0574 -8.6257 2.8676 N 0 0 0 0 0 0 -3.3296 0.7184 -1.0609 C 0 0 0 0 0 0 -3.0056 1.5296 -1.9295 O 0 0 0 0 0 0 -2.6562 0.5345 0.0758 N 0 0 0 0 0 0 -1.3816 1.0890 0.4947 C 0 0 1 0 0 0 -0.8251 1.4513 -0.3706 H 0 0 0 0 0 0 -1.5878 2.2436 1.5092 C 0 0 0 0 0 0 -2.3141 3.4847 0.9350 C 0 0 0 0 0 0 -2.4434 4.6418 1.9289 C 0 0 0 0 0 0 -2.9152 4.3937 3.0612 O 0 0 0 0 0 0 -0.6208 -0.1204 1.0742 C 0 0 0 0 0 0 -1.3168 -1.0658 1.5297 O 0 0 0 0 0 0 -6.8622 -1.6856 -3.0964 H 0 0 0 0 0 0 -4.9315 0.0136 -3.4020 H 0 0 0 0 0 0 -7.7788 -2.3789 0.4767 H 0 0 0 0 0 0 -8.1481 -2.9321 -1.1355 H 0 0 0 0 0 0 -6.2416 -4.5744 -1.0064 H 0 0 0 0 0 0 -5.8341 -3.9615 0.5705 H 0 0 0 0 0 0 -6.1096 -6.7229 0.3904 H 0 0 0 0 0 0 -6.2336 -6.0311 1.9964 H 0 0 0 0 0 0 -10.4770 -6.8338 -0.0942 H 0 0 0 0 0 0 -9.3684 -4.8345 -0.6894 H 0 0 0 0 0 0 -8.2797 -6.0723 -1.2931 H 0 0 0 0 0 0 -9.8517 -11.1111 3.3264 H 0 0 0 0 0 0 -11.1218 -10.4145 2.3838 H 0 0 0 0 0 0 -5.4182 -7.8533 2.7617 H 0 0 0 0 0 0 -5.8236 -9.3388 3.5384 H 0 0 0 0 0 0 -2.8386 -0.2799 0.6559 H 0 0 0 0 0 0 -2.1331 1.8741 2.3786 H 0 0 0 0 0 0 -0.6126 2.5539 1.8860 H 0 0 0 0 0 0 -1.7890 3.8404 0.0492 H 0 0 0 0 0 0 -3.3194 3.2172 0.6149 H 0 0 0 0 0 0 -2.1056 5.7800 1.5313 O 0 5 0 0 0 0 0.6267 -0.1290 0.9965 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC03807227 > 8_R_18_10_7_9 > 24_S_23_30_26_25 > -139.817 > 0.000108428 > 1 > 8_R_18_10_7_9 > 24_S_23_30_26_25 > 8_R_18_10_7_9 > 24_S_23_30_26_25 > ZINC03807227-90 $$$$ ZINC03807227 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.5317 -1.6890 -3.4991 C 0 0 0 0 0 0 -4.4079 -1.1535 -2.7997 C 0 0 0 0 0 0 -4.7049 -0.8141 -1.5065 C 0 0 0 0 0 0 -6.4247 -0.8505 -1.2320 S 0 0 0 0 0 0 -6.6649 -1.7253 -2.7261 C 0 0 0 0 0 0 -7.9224 -2.4983 -2.9653 C 0 0 0 0 0 0 -7.8311 -3.9602 -2.4481 C 0 0 0 0 0 0 -7.2999 -4.1048 -1.0003 C 0 0 2 0 0 0 -6.3636 -3.5499 -0.9359 H 0 0 0 0 0 0 -6.8886 -5.5325 -0.5951 C 0 0 0 0 0 0 -6.3703 -5.5205 0.8429 C 0 0 0 0 0 0 -5.3161 -6.3139 1.3121 C 0 0 0 0 0 0 -4.8766 -6.2690 2.5720 N 0 0 0 0 0 0 -5.3310 -5.2896 3.3430 C 0 0 0 0 0 0 -6.8102 -4.5399 1.7524 C 0 0 0 0 0 0 -7.7082 -3.6105 1.3897 N 0 0 0 0 0 0 -8.2683 -3.5299 0.0542 C 0 0 0 0 0 0 -4.7714 -5.1264 4.5709 N 0 0 0 0 0 0 -4.7105 -7.2155 0.5293 N 0 0 0 0 0 0 -3.8165 -0.5131 -0.3688 C 0 0 0 0 0 0 -2.6911 -0.0491 -0.5613 O 0 0 0 0 0 0 -4.2505 -0.9410 0.8225 N 0 0 0 0 0 0 -3.4014 -1.5767 1.8257 C 0 0 1 0 0 0 -2.3748 -1.2177 1.7400 H 0 0 0 0 0 0 -3.9342 -1.3046 3.2717 C 0 0 0 0 0 0 -5.2232 -0.4578 3.4510 C 0 0 0 0 0 0 -6.4860 -1.2685 3.1962 C 0 0 0 0 0 0 -6.8223 -2.1293 4.0389 O 0 0 0 0 0 0 -3.3825 -3.1041 1.5560 C 0 0 0 0 0 0 -4.1321 -3.5777 0.6650 O 0 0 0 0 0 0 -5.4358 -2.1221 -4.4832 H 0 0 0 0 0 0 -3.4079 -1.1489 -3.2065 H 0 0 0 0 0 0 -8.7534 -1.9873 -2.4778 H 0 0 0 0 0 0 -8.1574 -2.4987 -4.0299 H 0 0 0 0 0 0 -8.7986 -4.4523 -2.5484 H 0 0 0 0 0 0 -7.1497 -4.4994 -3.1073 H 0 0 0 0 0 0 -7.7321 -6.2192 -0.6608 H 0 0 0 0 0 0 -6.1163 -5.8953 -1.2731 H 0 0 0 0 0 0 -7.5508 -2.6880 1.8356 H 0 0 0 0 0 0 -8.4912 -2.4825 -0.1446 H 0 0 0 0 0 0 -9.2152 -4.0680 0.0420 H 0 0 0 0 0 0 -3.7829 -5.3299 4.5263 H 0 0 0 0 0 0 -4.9372 -4.2022 4.9405 H 0 0 0 0 0 0 -4.4872 -6.7572 -0.3397 H 0 0 0 0 0 0 -3.8575 -7.4676 1.0042 H 0 0 0 0 0 0 -5.1966 -1.3000 0.8553 H 0 0 0 0 0 0 -4.0610 -2.2403 3.8194 H 0 0 0 0 0 0 -3.1354 -0.7966 3.8097 H 0 0 0 0 0 0 -5.2792 -0.1052 4.4800 H 0 0 0 0 0 0 -5.2125 0.4346 2.8258 H 0 0 0 0 0 0 -7.0723 -1.1431 2.0998 O 0 5 0 0 0 0 -2.6666 -3.8199 2.2893 O 0 5 0 0 0 0 -6.3315 -4.5039 3.0029 N 0 3 0 0 0 0 -6.5930 -3.6641 3.5816 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 53 2 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 3 51 -1 52 -1 53 1 M END > ZINC03807227 > 8_R_17_10_7_9 > 23_S_22_29_25_24 > -267.884 > 0.000103673 > 1 > 8_R_17_10_7_9 > 23_S_22_29_25_24 > 8_R_17_10_7_9 > 23_S_22_29_25_24 > ZINC03807227-91 $$$$ ZINC03807229 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.5474 2.9639 6.5369 C 0 0 0 0 0 0 1.0253 2.0437 7.5154 C 0 0 0 0 0 0 0.7222 0.7904 7.0575 C 0 0 0 0 0 0 0.0587 0.8897 5.8724 O 0 0 0 0 0 0 -0.0171 2.2053 5.5492 C 0 0 0 0 0 0 -0.6668 2.4888 4.2378 C 0 0 0 0 0 0 0.0372 1.7585 3.0801 C 0 0 0 0 0 0 -0.6930 1.8448 1.7301 C 0 0 2 0 0 0 -1.7413 1.5878 1.8949 H 0 0 0 0 0 0 -0.1226 0.8062 0.7411 C 0 0 0 0 0 0 -0.5928 1.0446 -0.6890 C 0 0 0 0 0 0 -0.5109 0.0707 -1.6948 C 0 0 0 0 0 0 -0.9429 0.3018 -2.9429 N 0 0 0 0 0 0 -1.4405 1.5060 -3.1689 C 0 0 0 0 0 0 -1.5772 2.5128 -2.3244 N 0 0 0 0 0 0 -1.1441 2.2770 -1.0776 C 0 0 0 0 0 0 -1.2595 3.2842 -0.1981 N 0 0 0 0 0 0 -0.6448 3.2592 1.1196 C 0 0 0 0 0 0 -1.8893 1.7318 -4.4333 N 0 0 0 0 0 0 0.0034 -1.1407 -1.4685 N 0 0 0 0 0 0 1.0122 -0.5496 7.6069 C 0 0 0 0 0 0 1.6164 -0.6747 8.6737 O 0 0 0 0 0 0 0.6137 -1.5578 6.8336 N 0 0 0 0 0 0 0.9749 -2.9618 6.8903 C 0 0 1 0 0 0 1.8550 -3.1023 7.5194 H 0 0 0 0 0 0 -0.2034 -3.8100 7.4333 C 0 0 0 0 0 0 -0.5882 -3.5001 8.9014 C 0 0 0 0 0 0 -1.6823 -4.4070 9.4725 C 0 0 0 0 0 0 -2.6266 -4.7430 8.7234 O 0 0 0 0 0 0 1.3671 -3.3042 5.4386 C 0 0 0 0 0 0 0.8442 -2.6128 4.5253 O 0 0 0 0 0 0 0.6221 4.0403 6.5492 H 0 0 0 0 0 0 1.5467 2.2484 8.4383 H 0 0 0 0 0 0 -0.6763 3.5633 4.0596 H 0 0 0 0 0 0 -1.7087 2.1712 4.2911 H 0 0 0 0 0 0 0.1165 0.7017 3.3464 H 0 0 0 0 0 0 1.0641 2.1125 2.9840 H 0 0 0 0 0 0 -0.3990 -0.1979 1.0666 H 0 0 0 0 0 0 0.9672 0.8474 0.7392 H 0 0 0 0 0 0 -1.6264 4.1536 -0.5504 H 0 0 0 0 0 0 0.3901 3.5906 1.0256 H 0 0 0 0 0 0 -1.1565 3.9736 1.7641 H 0 0 0 0 0 0 -2.0532 0.9033 -4.9787 H 0 0 0 0 0 0 -2.5284 2.5011 -4.5290 H 0 0 0 0 0 0 0.1997 -1.4424 -0.5240 H 0 0 0 0 0 0 -0.1018 -1.8606 -2.1633 H 0 0 0 0 0 0 0.2912 -1.3484 5.8926 H 0 0 0 0 0 0 -1.0764 -3.6796 6.7924 H 0 0 0 0 0 0 0.0607 -4.8653 7.3561 H 0 0 0 0 0 0 0.2937 -3.5844 9.5354 H 0 0 0 0 0 0 -0.9381 -2.4732 8.9892 H 0 0 0 0 0 0 -1.5820 -4.7277 10.6785 O 0 5 0 0 0 0 2.2322 -4.1868 5.2532 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC03807229 > 8_R_18_10_7_9 > 24_S_23_30_26_25 > -141.865 > 6.48599e-05 > 1 > 8_R_18_10_7_9 > 24_S_23_30_26_25 > 8_R_18_10_7_9 > 24_S_23_30_26_25 > ZINC03807229-92 $$$$ ZINC03807229 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.5404 2.2554 7.2963 C 0 0 0 0 0 0 1.4946 0.8501 7.5414 C 0 0 0 0 0 0 0.7214 0.3073 6.5525 C 0 0 0 0 0 0 0.2198 1.3068 5.7805 O 0 0 0 0 0 0 0.7732 2.4767 6.1854 C 0 0 0 0 0 0 0.4125 3.6829 5.3695 C 0 0 0 0 0 0 0.7439 3.5955 3.8538 C 0 0 0 0 0 0 0.1207 2.3973 3.0991 C 0 0 2 0 0 0 0.5631 1.4937 3.5152 H 0 0 0 0 0 0 0.4830 2.3171 1.6037 C 0 0 0 0 0 0 -0.1704 1.0788 0.9902 C 0 0 0 0 0 0 0.4317 0.2668 0.0196 C 0 0 0 0 0 0 -0.1496 -0.8313 -0.4708 N 0 0 0 0 0 0 -1.2471 -1.2646 0.1355 C 0 0 0 0 0 0 -1.3578 0.5569 1.5358 C 0 0 0 0 0 0 -1.9600 1.1545 2.5761 N 0 0 0 0 0 0 -1.4119 2.3053 3.2660 C 0 0 0 0 0 0 -1.7597 -2.4664 -0.2381 N 0 0 0 0 0 0 1.6265 0.5630 -0.5049 N 0 0 0 0 0 0 0.4175 -1.0914 6.1861 C 0 0 0 0 0 0 0.5669 -2.0147 6.9882 O 0 0 0 0 0 0 0.1017 -1.2506 4.9006 N 0 0 0 0 0 0 0.1566 -2.4582 4.0934 C 0 0 1 0 0 0 0.8398 -3.1548 4.5815 H 0 0 0 0 0 0 -1.2178 -3.1799 3.9257 C 0 0 0 0 0 0 -2.4644 -2.6168 4.6619 C 0 0 0 0 0 0 -3.1311 -1.4714 3.9093 C 0 0 0 0 0 0 -3.1249 -0.3285 4.4141 O 0 0 0 0 0 0 0.8570 -2.0749 2.7739 C 0 0 0 0 0 0 1.2435 -0.8850 2.6416 O 0 0 0 0 0 0 2.0853 3.0037 7.8518 H 0 0 0 0 0 0 2.0020 0.2831 8.3075 H 0 0 0 0 0 0 0.9252 4.5500 5.7863 H 0 0 0 0 0 0 -0.6495 3.8886 5.5029 H 0 0 0 0 0 0 1.8277 3.5439 3.7421 H 0 0 0 0 0 0 0.4351 4.5236 3.3727 H 0 0 0 0 0 0 1.5663 2.2690 1.4944 H 0 0 0 0 0 0 0.1383 3.2003 1.0663 H 0 0 0 0 0 0 -2.5341 0.5374 3.1820 H 0 0 0 0 0 0 -1.8984 3.2028 2.8864 H 0 0 0 0 0 0 -1.6888 2.2046 4.3154 H 0 0 0 0 0 0 -1.0196 -3.1077 -0.4817 H 0 0 0 0 0 0 -2.3732 -2.8521 0.4663 H 0 0 0 0 0 0 2.2432 0.7328 0.2754 H 0 0 0 0 0 0 1.9324 -0.2695 -0.9837 H 0 0 0 0 0 0 0.1987 -0.4371 4.3082 H 0 0 0 0 0 0 -1.4525 -3.2709 2.8637 H 0 0 0 0 0 0 -1.0806 -4.2100 4.2513 H 0 0 0 0 0 0 -3.2128 -3.4036 4.7440 H 0 0 0 0 0 0 -2.2300 -2.3171 5.6826 H 0 0 0 0 0 0 -3.5509 -1.6818 2.7497 O 0 5 0 0 0 0 0.9530 -2.9323 1.8725 O 0 5 0 0 0 0 -1.8912 -0.5706 1.0495 N 0 3 0 0 0 0 -2.6882 -1.0007 1.5916 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 53 2 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 3 51 -1 52 -1 53 1 M END > ZINC03807229 > 8_R_17_10_7_9 > 23_S_22_29_25_24 > -272.601 > 0.00012994 > 1 > 8_R_17_10_7_9 > 23_S_22_29_25_24 > 8_R_17_10_7_9 > 23_S_22_29_25_24 > ZINC03807229-93 $$$$ ZINC03838521 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -6.9695 7.2922 3.0049 C 0 0 0 0 0 0 -7.3404 6.0059 2.4290 N 0 0 0 0 0 0 -6.5523 5.5918 1.2663 C 0 0 0 0 0 0 -5.5144 4.5103 1.6339 C 0 0 0 0 0 0 -5.0901 3.6491 0.4352 C 0 0 0 0 0 0 -4.2961 2.4190 0.8620 C 0 0 0 0 0 0 -4.8884 1.2981 1.3580 C 0 0 0 0 0 0 -4.1559 0.1712 1.7223 N 0 0 0 0 0 0 -2.8731 0.1851 1.6133 C 0 0 0 0 0 0 -2.2020 1.2971 1.1079 N 0 0 0 0 0 0 -1.2045 1.2923 1.0144 H 0 0 0 0 0 0 -2.8288 2.4258 0.7107 C 0 0 0 0 0 0 -2.1652 3.3649 0.2636 O 0 0 0 0 0 0 -2.0639 -0.8665 1.9748 N 0 0 0 0 0 0 -6.2426 1.1256 1.5783 N 0 0 0 0 0 0 -8.0731 5.0841 3.1050 C 0 0 0 0 0 0 -8.7972 4.0967 2.3983 C 0 0 0 0 0 0 -9.3862 3.0145 3.0753 C 0 0 0 0 0 0 -9.2569 2.8943 4.4764 C 0 0 0 0 0 0 -8.6228 3.9291 5.1955 C 0 0 0 0 0 0 -8.0355 5.0158 4.5167 C 0 0 0 0 0 0 -9.7419 1.6648 5.1922 C 0 0 0 0 0 0 -10.0824 1.7105 6.3755 O 0 0 0 0 0 0 -9.6394 0.5506 4.4704 N 0 0 0 0 0 0 -9.4229 -0.7999 4.9473 C 0 0 1 0 0 0 -9.3743 -0.8461 6.0362 H 0 0 0 0 0 0 -10.5280 -1.7332 4.3943 C 0 0 0 0 0 0 -11.9324 -1.4364 4.9727 C 0 0 0 0 0 0 -13.0218 -2.3837 4.4662 C 0 0 0 0 0 0 -13.1589 -2.5093 3.2290 O 0 0 0 0 0 0 -8.0379 -1.1477 4.3571 C 0 0 0 0 0 0 -7.6794 -0.5221 3.3218 O 0 0 0 0 0 0 -7.7621 7.6709 3.6515 H 0 0 0 0 0 0 -6.0579 7.1953 3.5956 H 0 0 0 0 0 0 -6.7980 8.0358 2.2262 H 0 0 0 0 0 0 -6.0435 6.4452 0.8168 H 0 0 0 0 0 0 -7.2264 5.2214 0.4943 H 0 0 0 0 0 0 -5.9195 3.8359 2.3888 H 0 0 0 0 0 0 -4.6430 4.9721 2.0984 H 0 0 0 0 0 0 -4.5285 4.2439 -0.2854 H 0 0 0 0 0 0 -5.9758 3.2953 -0.0934 H 0 0 0 0 0 0 -2.4973 -1.6770 2.3992 H 0 0 0 0 0 0 -1.0606 -0.8800 2.0041 H 0 0 0 0 0 0 -6.5735 0.3436 2.1753 H 0 0 0 0 0 0 -6.8321 1.9269 1.7281 H 0 0 0 0 0 0 -8.8718 4.1244 1.3228 H 0 0 0 0 0 0 -9.8923 2.2463 2.5067 H 0 0 0 0 0 0 -8.5319 3.8483 6.2691 H 0 0 0 0 0 0 -7.4891 5.7458 5.0922 H 0 0 0 0 0 0 -9.1120 0.6231 3.6040 H 0 0 0 0 0 0 -10.5588 -1.6754 3.3052 H 0 0 0 0 0 0 -10.2661 -2.7661 4.6270 H 0 0 0 0 0 0 -11.9011 -1.4893 6.0604 H 0 0 0 0 0 0 -12.2366 -0.4225 4.7182 H 0 0 0 0 0 0 -13.7384 -2.9436 5.3263 O 0 5 0 0 0 0 -7.3249 -1.9659 4.9746 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 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 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC03838521 > 25_S_24_31_27_26 > -18.6935 > 0.000107154 > 1 > 25_S_24_31_27_26 > 25_S_24_31_27_26 > ZINC03838521-94 $$$$ ZINC03838712 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -9.7342 6.8338 1.0853 C 0 0 0 0 0 0 -8.5453 7.1313 0.3895 C 0 0 0 0 0 0 -7.5010 7.8189 1.0423 C 0 0 0 0 0 0 -7.6835 8.2728 2.3668 C 0 0 0 0 0 0 -8.8656 7.9639 3.0645 C 0 0 0 0 0 0 -9.8826 7.2092 2.4379 C 0 0 0 0 0 0 -11.1099 6.8067 3.2006 C 0 0 0 0 0 0 -12.2173 6.8220 2.6592 O 0 0 0 0 0 0 -10.8648 6.3460 4.4275 N 0 0 0 0 0 0 -11.8337 5.9815 5.4489 C 0 0 1 0 0 0 -12.6048 5.3457 5.0132 H 0 0 0 0 0 0 -11.0816 5.2300 6.5796 C 0 0 0 0 0 0 -10.3950 3.8919 6.1839 C 0 0 0 0 0 0 -8.9700 3.9878 5.6310 C 0 0 0 0 0 0 -8.2877 2.9365 5.5933 O 0 0 0 0 0 0 -12.5070 7.2366 6.0451 C 0 0 0 0 0 0 -11.8500 8.3039 6.0832 O 0 0 0 0 0 0 -6.6900 8.9704 2.9735 F 0 0 0 0 0 0 -6.3011 8.0156 0.4626 N 0 0 0 0 0 0 -5.5801 7.0516 -0.3623 C 0 0 0 0 0 0 -5.1365 5.8047 0.4322 C 0 0 0 0 0 0 -6.0761 4.5950 0.2496 C 0 0 0 0 0 0 -6.0304 3.5865 1.3987 C 0 0 0 0 0 0 -6.6377 3.8310 2.5882 C 0 0 0 0 0 0 -6.6511 2.8501 3.5548 N 0 0 0 0 0 0 -6.1009 1.6171 3.2967 C 0 0 0 0 0 0 -5.4768 1.3039 2.2052 N 0 0 0 0 0 0 -7.2592 3.0103 4.3955 H 0 0 0 0 0 0 -5.3792 2.2680 1.1864 C 0 0 0 0 0 0 -4.7681 2.0055 0.1457 O 0 0 0 0 0 0 -6.2763 0.7125 4.3086 N 0 0 0 0 0 0 -7.2584 5.0373 2.8462 N 0 0 0 0 0 0 -10.5235 6.2762 0.6016 H 0 0 0 0 0 0 -8.4308 6.7984 -0.6303 H 0 0 0 0 0 0 -8.9816 8.2752 4.0942 H 0 0 0 0 0 0 -9.8965 6.2198 4.7204 H 0 0 0 0 0 0 -10.3469 5.8985 7.0327 H 0 0 0 0 0 0 -11.8004 5.0196 7.3719 H 0 0 0 0 0 0 -10.3363 3.2595 7.0687 H 0 0 0 0 0 0 -11.0105 3.3544 5.4639 H 0 0 0 0 0 0 -5.7085 8.5343 1.1010 H 0 0 0 0 0 0 -4.6929 7.5599 -0.7417 H 0 0 0 0 0 0 -6.1655 6.7735 -1.2395 H 0 0 0 0 0 0 -5.0264 6.0542 1.4891 H 0 0 0 0 0 0 -4.1414 5.5013 0.1052 H 0 0 0 0 0 0 -5.8685 4.1041 -0.7012 H 0 0 0 0 0 0 -7.1091 4.9225 0.1705 H 0 0 0 0 0 0 -6.8686 0.9413 5.1007 H 0 0 0 0 0 0 -6.0159 -0.2530 4.2282 H 0 0 0 0 0 0 -7.7756 5.1606 3.7433 H 0 0 0 0 0 0 -7.4880 5.7092 2.1314 H 0 0 0 0 0 0 -8.5516 5.0785 5.1859 O 0 5 0 0 0 0 -13.6636 7.0947 6.5030 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 28 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC03838712 > 10_S_9_16_12_11 > -50.7817 > 9.83723e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC03838712-95 $$$$ ZINC03839383 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 3.6272 -0.9912 1.0676 C 0 0 0 0 0 0 4.2990 0.0190 0.1234 C 0 0 0 0 0 0 5.6572 -0.5067 -0.3626 C 0 0 0 0 0 0 3.3911 0.3729 -1.0665 C 0 0 0 0 0 0 2.2258 1.0276 -0.6010 O 0 0 0 0 0 0 1.2834 1.3773 -1.4766 C 0 0 0 0 0 0 1.3294 1.1634 -2.6906 O 0 0 0 0 0 0 0.2578 1.9838 -0.8038 N 0 0 0 0 0 0 -0.8900 2.6970 -1.3391 C 0 0 1 0 0 0 -0.5672 3.2841 -2.2000 H 0 0 0 0 0 0 -2.0164 1.7366 -1.7673 C 0 0 0 0 0 0 -1.5604 0.8669 -2.8459 N 0 0 0 0 0 0 -2.3322 0.0884 -3.6052 C 0 0 0 0 0 0 -3.5494 -0.0173 -3.4638 O 0 0 0 0 0 0 -1.6084 -0.7255 -4.6414 C 0 0 0 0 0 0 -0.4291 -0.2459 -5.2571 C 0 0 0 0 0 0 0.2156 -1.0061 -6.2509 C 0 0 0 0 0 0 -0.3188 -2.2480 -6.6530 C 0 0 0 0 0 0 -1.4885 -2.7358 -6.0352 C 0 0 0 0 0 0 -2.1319 -1.9738 -5.0415 C 0 0 0 0 0 0 0.3253 -3.0184 -7.7939 C 0 0 0 0 0 0 -0.6067 -3.2278 -9.0096 C 0 0 0 0 0 0 -1.0094 -1.9535 -9.7481 C 0 0 0 0 0 0 -0.9095 -1.8060 -11.0843 C 0 0 0 0 0 0 -1.3238 -0.5452 -11.7061 C 0 0 0 0 0 0 -1.2474 -0.3906 -12.9222 O 0 0 0 0 0 0 -1.8049 0.4679 -10.8615 N 0 0 0 0 0 0 -1.5057 -1.0603 -7.9651 H 0 0 0 0 0 0 -1.8726 0.2626 -9.5860 C 0 0 0 0 0 0 -1.5017 -0.9185 -8.9709 N 0 0 0 0 0 0 -2.3324 1.2441 -8.7476 N 0 0 0 0 0 0 -1.3098 3.7065 -0.2652 C 0 0 0 0 0 0 -0.8153 3.5535 0.8784 O 0 0 0 0 0 0 3.3996 -1.9258 0.5544 H 0 0 0 0 0 0 4.2663 -1.2221 1.9200 H 0 0 0 0 0 0 2.6901 -0.5961 1.4629 H 0 0 0 0 0 0 4.4819 0.9361 0.6859 H 0 0 0 0 0 0 6.1557 0.2259 -0.9982 H 0 0 0 0 0 0 6.3206 -0.7180 0.4765 H 0 0 0 0 0 0 5.5438 -1.4252 -0.9392 H 0 0 0 0 0 0 3.1192 -0.5275 -1.6197 H 0 0 0 0 0 0 3.9161 1.0338 -1.7578 H 0 0 0 0 0 0 0.3744 2.1949 0.1855 H 0 0 0 0 0 0 -2.3483 1.1365 -0.9190 H 0 0 0 0 0 0 -2.8806 2.3160 -2.0992 H 0 0 0 0 0 0 -0.5586 0.8592 -3.0005 H 0 0 0 0 0 0 -0.0123 0.7118 -4.9750 H 0 0 0 0 0 0 1.1111 -0.6151 -6.7139 H 0 0 0 0 0 0 -1.9100 -3.6866 -6.3289 H 0 0 0 0 0 0 -3.0373 -2.3442 -4.5795 H 0 0 0 0 0 0 1.2377 -2.5134 -8.1149 H 0 0 0 0 0 0 0.6393 -3.9880 -7.4055 H 0 0 0 0 0 0 -0.0963 -3.8829 -9.7170 H 0 0 0 0 0 0 -1.5108 -3.7626 -8.7165 H 0 0 0 0 0 0 -0.5314 -2.5981 -11.7126 H 0 0 0 0 0 0 -2.6210 2.1374 -9.1178 H 0 0 0 0 0 0 -2.4306 1.1822 -7.7458 H 0 0 0 0 0 0 -2.0990 4.6083 -0.6091 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 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 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 32 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 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 55 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 2 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03839383 > 9_S_8_32_11_10 > -107.736 > 9.46386e-05 > 1 > 9_S_8_32_11_10 > 9_S_8_32_11_10 > ZINC03839383-96 $$$$ ZINC03840151 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.4139 2.5491 0.7596 C 0 0 0 0 0 0 -0.4687 1.8916 1.6380 C 0 0 0 0 0 0 0.0365 1.0583 2.6536 C 0 0 0 0 0 0 1.4315 0.9315 2.8244 C 0 0 0 0 0 0 2.3141 1.5885 1.9463 C 0 0 0 0 0 0 1.8088 2.3797 0.8893 C 0 0 0 0 0 0 2.7321 3.0094 -0.1122 C 0 0 0 0 0 0 2.4660 4.0911 -0.6376 O 0 0 0 0 0 0 3.7650 2.2355 -0.4481 N 0 0 0 0 0 0 4.3734 2.1830 -1.7658 C 0 0 1 0 0 0 4.2858 3.1256 -2.3085 H 0 0 0 0 0 0 5.8479 1.7353 -1.6201 C 0 0 0 0 0 0 6.7405 2.7839 -0.9195 C 0 0 0 0 0 0 8.1607 2.2804 -0.6721 C 0 0 0 0 0 0 8.3167 1.4202 0.2225 O 0 0 0 0 0 0 3.5612 1.0749 -2.4585 C 0 0 0 0 0 0 3.3588 0.0183 -1.8079 O 0 0 0 0 0 0 -0.8388 0.4000 3.4762 O 0 0 0 0 0 0 -0.7849 -1.0190 3.3988 C 0 0 0 0 0 0 -1.8294 -1.5493 2.3999 C 0 0 0 0 0 0 -1.2565 -2.2340 1.1384 C 0 0 0 0 0 0 -0.7955 -1.2918 0.0206 C 0 0 0 0 0 0 0.5079 -1.1461 -0.3416 C 0 0 0 0 0 0 0.8139 -0.3482 -1.4259 N 0 0 0 0 0 0 -0.1797 0.3193 -2.1117 C 0 0 0 0 0 0 -1.4421 0.2284 -1.8340 N 0 0 0 0 0 0 1.8249 -0.2116 -1.6759 H 0 0 0 0 0 0 -1.8417 -0.5913 -0.7701 C 0 0 0 0 0 0 -3.0415 -0.7226 -0.5073 O 0 0 0 0 0 0 0.2680 1.1076 -3.1364 N 0 0 0 0 0 0 1.5331 -1.7858 0.3396 N 0 0 0 0 0 0 0.0218 3.1480 -0.0506 H 0 0 0 0 0 0 -1.5353 1.9945 1.5027 H 0 0 0 0 0 0 1.8298 0.3218 3.6206 H 0 0 0 0 0 0 3.3811 1.4682 2.0725 H 0 0 0 0 0 0 3.7494 1.3107 -0.0473 H 0 0 0 0 0 0 5.9061 0.7887 -1.0793 H 0 0 0 0 0 0 6.2620 1.5348 -2.6090 H 0 0 0 0 0 0 6.7832 3.6975 -1.5114 H 0 0 0 0 0 0 6.3200 3.0561 0.0474 H 0 0 0 0 0 0 0.2112 -1.4013 3.1723 H 0 0 0 0 0 0 -1.0237 -1.3929 4.3946 H 0 0 0 0 0 0 -2.4344 -2.2906 2.9217 H 0 0 0 0 0 0 -2.5303 -0.7592 2.1266 H 0 0 0 0 0 0 -0.4695 -2.9333 1.4147 H 0 0 0 0 0 0 -2.0378 -2.8582 0.7035 H 0 0 0 0 0 0 1.2792 1.2227 -3.3502 H 0 0 0 0 0 0 -0.3169 1.7137 -3.6782 H 0 0 0 0 0 0 1.4384 -1.9102 1.3339 H 0 0 0 0 0 0 2.4748 -1.5283 0.0517 H 0 0 0 0 0 0 9.0758 2.7818 -1.3619 O 0 5 0 0 0 0 2.9372 1.3490 -3.5045 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 31 1 0 0 0 23 24 1 0 0 0 24 27 1 0 0 0 24 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03840151 > 10_S_9_16_12_11 > -37.3366 > 5.461e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC03840151-97 $$$$ ZINC03853074 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.6633 -2.7652 2.2686 C 0 0 0 0 0 0 -5.6946 -3.4320 0.9094 C 0 0 0 0 0 0 -5.1327 -3.0596 -0.2467 C 0 0 0 0 0 0 -5.5300 -4.0111 -1.2787 C 0 0 0 0 0 0 -5.2280 -3.9865 -2.4733 O 0 0 0 0 0 0 -6.3205 -4.9163 -0.6494 N 0 0 0 0 0 0 -6.4161 -4.5662 0.6855 N 0 0 0 0 0 0 -7.0526 -5.0415 1.3121 H 0 0 0 0 0 0 -7.0093 -6.0562 -1.1662 C 0 0 0 0 0 0 -6.5843 -6.7150 -2.3448 C 0 0 0 0 0 0 -7.2711 -7.8510 -2.8158 C 0 0 0 0 0 0 -8.3851 -8.3453 -2.1104 C 0 0 0 0 0 0 -8.8215 -7.7077 -0.9302 C 0 0 0 0 0 0 -8.1306 -6.5666 -0.4700 C 0 0 0 0 0 0 -10.0050 -8.2343 -0.1660 C 0 0 0 0 0 0 -10.3390 -7.6534 0.8915 O 0 0 0 0 0 0 -4.2934 -1.9046 -0.5124 C 0 0 0 0 0 0 -3.0738 -1.6182 -0.0029 C 0 0 0 0 0 0 -2.3691 -0.2982 -0.2518 C 0 0 2 0 0 0 -2.0376 -0.2737 -1.2910 H 0 0 0 0 0 0 -1.2212 -0.3323 0.6511 N 0 0 0 0 0 0 -1.2226 -1.5758 1.3103 N 0 0 0 0 0 0 -2.2417 -2.3930 0.8916 C 0 0 0 0 0 0 -2.3437 -3.6928 1.2168 C 0 0 0 0 0 0 -0.0905 0.4209 0.6146 C 0 0 0 0 0 0 0.0520 1.4414 -0.3545 C 0 0 0 0 0 0 1.2190 2.2271 -0.4077 C 0 0 0 0 0 0 2.2603 2.0022 0.5117 C 0 0 0 0 0 0 2.1377 0.9968 1.4936 C 0 0 0 0 0 0 0.9599 0.2195 1.5419 C 0 0 0 0 0 0 3.2480 0.7530 2.4773 C 0 0 0 0 0 0 3.1172 -0.1693 3.3128 O 0 0 0 0 0 0 -3.2384 0.7758 0.0035 O 0 0 0 0 0 0 -6.0132 -1.7358 2.1884 H 0 0 0 0 0 0 -6.2970 -3.2898 2.9836 H 0 0 0 0 0 0 -4.6467 -2.7466 2.6613 H 0 0 0 0 0 0 -5.7255 -6.3646 -2.8965 H 0 0 0 0 0 0 -6.9424 -8.3480 -3.7156 H 0 0 0 0 0 0 -8.9167 -9.2186 -2.4616 H 0 0 0 0 0 0 -8.4963 -6.0919 0.4277 H 0 0 0 0 0 0 -4.7266 -1.1518 -1.1533 H 0 0 0 0 0 0 -0.3492 -1.9393 1.6738 H 0 0 0 0 0 0 -1.6261 -4.1541 1.8785 H 0 0 0 0 0 0 -3.1245 -4.3278 0.8304 H 0 0 0 0 0 0 -0.7340 1.6368 -1.0674 H 0 0 0 0 0 0 1.3186 3.0020 -1.1519 H 0 0 0 0 0 0 3.1626 2.5968 0.4792 H 0 0 0 0 0 0 0.8885 -0.5284 2.3169 H 0 0 0 0 0 0 -3.0288 1.0512 0.8835 H 0 0 0 0 0 0 -10.6113 -9.2354 -0.6088 O 0 5 0 0 0 0 4.2674 1.4772 2.4237 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 33 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC03853074 > 19_R_33_21_18_20 > 44.9793 > 7.07641e-05 > 1 > 19_R_33_21_18_20 > 19_R_33_21_18_20 > ZINC03853074-98 $$$$ ZINC03853076 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -6.9065 6.0257 1.5799 C 0 0 0 0 0 0 -6.9347 6.4304 0.1209 C 0 0 0 0 0 0 -6.3098 5.8950 -0.9344 C 0 0 0 0 0 0 -6.7331 6.6123 -2.1321 C 0 0 0 0 0 0 -6.3889 6.3926 -3.2949 O 0 0 0 0 0 0 -7.6029 7.5581 -1.6974 N 0 0 0 0 0 0 -7.7214 7.4506 -0.3233 N 0 0 0 0 0 0 -8.4092 7.9853 0.1912 H 0 0 0 0 0 0 -8.3472 8.5330 -2.4298 C 0 0 0 0 0 0 -7.9262 8.9952 -3.6998 C 0 0 0 0 0 0 -8.6697 9.9747 -4.3865 C 0 0 0 0 0 0 -9.8378 10.5084 -3.8086 C 0 0 0 0 0 0 -10.2717 10.0664 -2.5411 C 0 0 0 0 0 0 -9.5232 9.0802 -1.8641 C 0 0 0 0 0 0 -11.5131 10.6374 -1.9129 C 0 0 0 0 0 0 -11.8445 10.2361 -0.7742 O 0 0 0 0 0 0 -5.3872 4.7738 -0.9649 C 0 0 0 0 0 0 -4.1698 4.6725 -0.3848 C 0 0 0 0 0 0 -3.3712 3.3829 -0.3714 C 0 0 1 0 0 0 -3.0030 3.1936 -1.3808 H 0 0 0 0 0 0 -2.2600 3.6623 0.5349 N 0 0 0 0 0 0 -2.3664 5.0015 0.9542 N 0 0 0 0 0 0 -3.4222 5.6542 0.3702 C 0 0 0 0 0 0 -3.6210 6.9809 0.4487 C 0 0 0 0 0 0 -1.0814 2.9976 0.6622 C 0 0 0 0 0 0 -0.8384 1.8307 -0.0995 C 0 0 0 0 0 0 0.3792 1.1336 0.0182 C 0 0 0 0 0 0 1.3708 1.5956 0.9033 C 0 0 0 0 0 0 1.1482 2.7515 1.6808 C 0 0 0 0 0 0 -0.0794 3.4385 1.5596 C 0 0 0 0 0 0 2.2052 3.2485 2.6270 C 0 0 0 0 0 0 1.9848 4.2956 3.2758 O 0 0 0 0 0 0 -4.1759 2.3140 0.0578 O 0 0 0 0 0 0 -5.9051 6.1513 1.9915 H 0 0 0 0 0 0 -7.5979 6.6250 2.1723 H 0 0 0 0 0 0 -7.1846 4.9766 1.6826 H 0 0 0 0 0 0 -7.0275 8.6125 -4.1588 H 0 0 0 0 0 0 -8.3437 10.3220 -5.3548 H 0 0 0 0 0 0 -10.4135 11.2631 -4.3258 H 0 0 0 0 0 0 -9.8877 8.7517 -0.9027 H 0 0 0 0 0 0 -5.7473 3.8881 -1.4659 H 0 0 0 0 0 0 -1.5321 5.4864 1.2638 H 0 0 0 0 0 0 -2.9588 7.6048 1.0299 H 0 0 0 0 0 0 -4.4282 7.4778 -0.0648 H 0 0 0 0 0 0 -1.5846 1.4534 -0.7814 H 0 0 0 0 0 0 0.5554 0.2455 -0.5686 H 0 0 0 0 0 0 2.3111 1.0709 1.0004 H 0 0 0 0 0 0 -0.2268 4.3078 2.1822 H 0 0 0 0 0 0 -3.9793 2.2188 0.9777 H 0 0 0 0 0 0 -12.1685 11.4956 -2.5453 O 0 5 0 0 0 0 3.2715 2.6012 2.7298 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 33 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC03853076 > 19_S_33_21_18_20 > 44.9793 > 0.00010927 > 1 > 19_S_33_21_18_20 > 19_S_33_21_18_20 > ZINC03853076-99 $$$$ ZINC03869861 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.3751 6.4901 -1.6283 C 0 0 0 0 0 0 5.9800 7.6801 -2.0800 C 0 0 0 0 0 0 7.0759 7.6189 -2.9666 C 0 0 0 0 0 0 7.4615 6.3794 -3.5164 C 0 0 0 0 0 0 6.8528 5.1928 -3.0675 C 0 0 0 0 0 0 5.8585 5.2363 -2.0683 C 0 0 0 0 0 0 5.4012 3.9574 -1.4285 C 0 0 0 0 0 0 5.3165 2.9139 -2.0771 O 0 0 0 0 0 0 5.2640 4.0395 -0.1040 N 0 0 0 0 0 0 5.6227 2.9948 0.8402 C 0 0 2 0 0 0 5.7352 2.0173 0.3685 H 0 0 0 0 0 0 4.5897 2.9607 1.9923 C 0 0 0 0 0 0 3.1769 2.5260 1.5400 C 0 0 0 0 0 0 2.1693 2.4705 2.6879 C 0 0 0 0 0 0 1.1320 3.1605 2.5732 O 0 0 0 0 0 0 6.9769 3.5020 1.3710 C 0 0 0 0 0 0 7.0635 4.7250 1.6439 O 0 0 0 0 0 0 7.8913 8.6811 -3.1308 N 0 0 0 0 0 0 8.5957 9.2089 -1.9540 C 0 0 0 0 0 0 9.2633 8.0994 -1.1438 C 0 0 0 0 0 0 10.1932 7.3860 -1.6488 N 0 0 0 0 0 0 10.4673 6.1060 -1.1162 C 0 0 0 0 0 0 9.7805 5.6114 -0.0450 C 0 0 0 0 0 0 9.9187 4.2868 0.2993 N 0 0 0 0 0 0 9.1683 3.8710 0.8898 H 0 0 0 0 0 0 10.6630 3.4518 -0.4997 C 0 0 0 0 0 0 11.4114 3.8418 -1.4829 N 0 0 0 0 0 0 11.4000 5.2021 -1.8386 C 0 0 0 0 0 0 12.1313 5.6094 -2.7481 O 0 0 0 0 0 0 10.5277 2.1300 -0.1751 N 0 0 0 0 0 0 8.8809 6.4209 0.6314 N 0 0 0 0 0 0 8.6036 7.7782 0.1995 C 0 0 0 0 0 0 4.5954 6.5369 -0.8812 H 0 0 0 0 0 0 5.6672 8.6240 -1.6601 H 0 0 0 0 0 0 8.3088 6.3053 -4.1824 H 0 0 0 0 0 0 7.2231 4.2368 -3.4100 H 0 0 0 0 0 0 5.5389 4.9249 0.3018 H 0 0 0 0 0 0 4.9387 2.2693 2.7609 H 0 0 0 0 0 0 4.5281 3.9352 2.4793 H 0 0 0 0 0 0 2.7976 3.2073 0.7792 H 0 0 0 0 0 0 3.2185 1.5382 1.0840 H 0 0 0 0 0 0 8.5961 8.4350 -3.8130 H 0 0 0 0 0 0 9.3614 9.9130 -2.2798 H 0 0 0 0 0 0 7.9007 9.7628 -1.3224 H 0 0 0 0 0 0 9.7361 1.8631 0.4112 H 0 0 0 0 0 0 10.8284 1.4079 -0.8035 H 0 0 0 0 0 0 8.1282 5.9109 1.1363 H 0 0 0 0 0 0 8.9669 8.4741 0.9547 H 0 0 0 0 0 0 7.5245 7.9063 0.1275 H 0 0 0 0 0 0 2.4320 1.7191 3.6526 O 0 5 0 0 0 0 7.9811 2.7551 1.3236 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC03869861 > 10_R_9_16_12_11 > -20.4691 > 7.82123e-05 > 1 > 10_R_9_16_12_11 > 10_R_9_16_12_11 > ZINC03869861-100 $$$$ ZINC03874329 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.9367 0.0318 1.6665 C 0 0 0 0 0 0 -4.8829 1.2041 1.5003 C 0 0 0 0 0 0 -4.4747 2.5508 1.2797 C 0 0 0 0 0 0 -3.2090 3.1918 1.1464 C 0 0 0 0 0 0 -3.5304 4.5825 0.9377 C 0 0 0 0 0 0 -4.8608 4.7863 0.9400 N 0 0 0 0 0 0 -5.4272 3.5923 1.1409 C 0 0 0 0 0 0 -6.7476 3.2734 1.2232 N 0 0 0 0 0 0 -7.0820 1.9901 1.4317 C 0 0 0 0 0 0 -6.2193 0.9625 1.5712 N 0 0 0 0 0 0 -6.5569 0.0253 1.7279 H 0 0 0 0 0 0 -8.3780 1.7092 1.5071 N 0 0 0 0 0 0 -1.8210 2.5865 1.1967 C 0 0 0 0 0 0 -1.3405 2.1188 -0.1838 C 0 0 0 0 0 0 0.0017 1.4234 -0.0981 C 0 0 0 0 0 0 1.1898 2.1810 -0.0489 C 0 0 0 0 0 0 2.4370 1.5353 0.0568 C 0 0 0 0 0 0 2.5128 0.1236 0.1034 C 0 0 0 0 0 0 1.3182 -0.6276 0.0598 C 0 0 0 0 0 0 0.0694 0.0157 -0.0435 C 0 0 0 0 0 0 3.8360 -0.5794 0.2467 C 0 0 0 0 0 0 3.8967 -1.6933 0.7707 O 0 0 0 0 0 0 4.8754 0.0574 -0.2897 N 0 0 0 0 0 0 6.2448 -0.3927 -0.4546 C 0 0 2 0 0 0 6.2928 -1.4815 -0.4081 H 0 0 0 0 0 0 7.1615 0.2216 0.6346 C 0 0 0 0 0 0 6.8336 -0.2228 2.0803 C 0 0 0 0 0 0 7.7638 0.3885 3.1292 C 0 0 0 0 0 0 8.4523 -0.3982 3.8173 O 0 0 0 0 0 0 6.6055 0.0361 -1.8884 C 0 0 0 0 0 0 5.9973 1.0369 -2.3493 O 0 0 0 0 0 0 -3.3645 0.1335 2.5887 H 0 0 0 0 0 0 -4.4801 -0.9122 1.7114 H 0 0 0 0 0 0 -3.2418 -0.0249 0.8297 H 0 0 0 0 0 0 -2.8250 5.3921 0.7909 H 0 0 0 0 0 0 -9.0523 2.4508 1.4019 H 0 0 0 0 0 0 -8.7175 0.7741 1.6540 H 0 0 0 0 0 0 -1.8086 1.7595 1.9048 H 0 0 0 0 0 0 -1.1281 3.3288 1.5950 H 0 0 0 0 0 0 -1.2590 2.9678 -0.8639 H 0 0 0 0 0 0 -2.0658 1.4393 -0.6320 H 0 0 0 0 0 0 1.1582 3.2600 -0.0834 H 0 0 0 0 0 0 3.3406 2.1281 0.1089 H 0 0 0 0 0 0 1.3714 -1.7061 0.1090 H 0 0 0 0 0 0 -0.8294 -0.5810 -0.0749 H 0 0 0 0 0 0 4.7300 0.8474 -0.9112 H 0 0 0 0 0 0 8.1946 -0.0486 0.4132 H 0 0 0 0 0 0 7.1241 1.3101 0.5731 H 0 0 0 0 0 0 5.8179 0.0655 2.3445 H 0 0 0 0 0 0 6.8802 -1.3087 2.1547 H 0 0 0 0 0 0 7.7487 1.6326 3.2633 O 0 5 0 0 0 0 7.4158 -0.6658 -2.5303 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03874329 > 24_R_23_30_26_25 > -17.8823 > 6.44101e-05 > 1 > 24_R_23_30_26_25 > 24_R_23_30_26_25 > ZINC03874329-101 $$$$ ZINC03875408 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.1530 6.0812 1.3321 C 0 0 0 0 0 0 -3.3163 7.4728 1.1905 C 0 0 0 0 0 0 -3.2831 8.0610 -0.0876 C 0 0 0 0 0 0 -3.0854 7.2562 -1.2273 C 0 0 0 0 0 0 -2.9215 5.8643 -1.0861 C 0 0 0 0 0 0 -2.9566 5.2721 0.1937 C 0 0 0 0 0 0 -2.7727 3.7751 0.3475 C 0 0 0 0 0 0 -1.3014 3.4081 0.6007 C 0 0 0 0 0 0 -1.0619 1.8979 0.7013 C 0 0 0 0 0 0 -1.9853 1.1613 1.0686 O 0 0 0 0 0 0 0.2817 1.3800 0.2819 C 0 0 0 0 0 0 1.4961 2.0357 0.6358 C 0 0 0 0 0 0 2.7363 1.4850 0.2504 C 0 0 0 0 0 0 2.7918 0.2825 -0.4738 C 0 0 0 0 0 0 1.6018 -0.3805 -0.8153 C 0 0 0 0 0 0 0.3487 0.1530 -0.4341 C 0 0 0 0 0 0 -0.8146 -0.4899 -0.7913 O 0 0 0 0 0 0 -0.8932 -1.8415 -0.4764 C 0 0 1 0 0 0 -0.3128 -2.0682 0.4232 H 0 0 0 0 0 0 -2.3908 -2.1553 -0.2670 C 0 0 1 0 0 0 -2.9469 -1.8326 -1.1493 H 0 0 0 0 0 0 -2.5175 -3.6653 -0.0355 C 0 0 2 0 0 0 -2.0012 -3.9393 0.8878 H 0 0 0 0 0 0 -1.9200 -4.4276 -1.2169 C 0 0 1 0 0 0 -2.4678 -4.2002 -2.1333 H 0 0 0 0 0 0 -0.4389 -4.0127 -1.3564 C 0 0 2 0 0 0 0.1102 -4.2771 -0.4501 H 0 0 0 0 0 0 -0.4206 -2.5991 -1.5513 O 0 0 0 0 0 0 0.2521 -4.6405 -2.5763 C 0 0 0 0 0 0 1.6520 -4.4215 -2.5032 O 0 0 0 0 0 0 -2.0852 -5.7909 -0.9012 O 0 0 0 0 0 0 -3.8866 -3.9900 0.1004 O 0 0 0 0 0 0 -2.9076 -1.5435 0.9019 O 0 0 0 0 0 0 4.0011 -0.2349 -0.8370 O 0 0 0 0 0 0 1.5162 3.1908 1.3700 O 0 0 0 0 0 0 -3.4423 9.4091 -0.2116 O 0 0 0 0 0 0 -3.1782 5.6400 2.3179 H 0 0 0 0 0 0 -3.4672 8.0905 2.0638 H 0 0 0 0 0 0 -3.0566 7.6940 -2.2139 H 0 0 0 0 0 0 -2.7681 5.2542 -1.9644 H 0 0 0 0 0 0 -3.1394 3.2713 -0.5481 H 0 0 0 0 0 0 -3.3974 3.4250 1.1710 H 0 0 0 0 0 0 -0.9604 3.8734 1.5251 H 0 0 0 0 0 0 -0.6795 3.8038 -0.2019 H 0 0 0 0 0 0 3.6626 1.9753 0.5122 H 0 0 0 0 0 0 1.6474 -1.2983 -1.3844 H 0 0 0 0 0 0 0.0747 -5.7171 -2.5877 H 0 0 0 0 0 0 -0.1513 -4.2365 -3.5057 H 0 0 0 0 0 0 2.0613 -4.8627 -3.2325 H 0 0 0 0 0 0 -2.9574 -5.8366 -0.5198 H 0 0 0 0 0 0 -4.2320 -3.3047 0.6648 H 0 0 0 0 0 0 -2.6562 -0.6193 0.8850 H 0 0 0 0 0 0 3.9381 -1.0565 -1.3032 H 0 0 0 0 0 0 2.3867 3.5125 1.5574 H 0 0 0 0 0 0 -3.4156 9.7125 -1.1053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 36 55 1 0 0 0 M END > ZINC03875408 > 18_S_17_28_20_19 > 20_R_33_18_22_21 > 22_S_32_20_24_23 > 24_R_31_22_26_25 > 26_R_28_24_29_27 > 59.0987 > 3.94623e-05 > 1 > 18_S_17_28_20_19 > 20_R_33_18_22_21 > 22_S_32_20_24_23 > 24_R_31_22_26_25 > 26_R_28_24_29_27 > 18_S_17_28_20_19 > 20_R_33_18_22_21 > 22_S_32_20_24_23 > 24_R_31_22_26_25 > 26_R_28_24_29_27 > ZINC03875408-102 $$$$ ZINC03890588 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.0216 7.2916 1.8134 C 0 0 0 0 0 0 -2.5559 6.9548 2.1087 C 0 0 0 0 0 0 -1.8823 6.1970 0.9562 C 0 0 0 0 0 0 -0.4542 5.8415 1.2480 C 0 0 0 0 0 0 0.7118 6.5371 1.0460 C 0 0 0 0 0 0 1.7766 5.7469 1.4874 N 0 0 0 0 0 0 1.3215 4.6324 1.9543 N 0 0 0 0 0 0 -0.0269 4.6460 1.8199 N 0 0 0 0 0 0 -0.7904 3.5328 2.2599 C 0 0 0 0 0 0 -0.3377 2.1740 2.2160 C 0 0 0 0 0 0 -1.2545 1.3740 2.6920 N 0 0 0 0 0 0 -2.3157 2.2202 3.0481 O 0 0 0 0 0 0 -2.0008 3.5594 2.7665 N 0 0 0 0 0 0 0.8773 1.6625 1.7354 N 0 0 0 0 0 0 0.8858 7.9031 0.4587 C 0 0 0 0 0 0 -0.0542 8.6375 0.1509 O 0 0 0 0 0 0 2.1750 8.2215 0.2888 N 0 0 0 0 0 0 2.6497 9.3745 -0.2512 N 0 0 0 0 0 0 3.9189 9.5013 -0.4465 C 0 0 0 0 0 0 4.9357 8.4471 -0.2592 C 0 0 0 0 0 0 6.1193 8.7476 0.4461 C 0 0 0 0 0 0 7.1032 7.7588 0.6475 C 0 0 0 0 0 0 6.9204 6.4512 0.1349 C 0 0 0 0 0 0 5.7486 6.1631 -0.5891 C 0 0 0 0 0 0 4.7650 7.1491 -0.7914 C 0 0 0 0 0 0 7.8192 5.4222 0.2878 O 0 0 0 0 0 0 8.9781 5.6482 1.0911 C 0 0 0 0 0 0 9.8334 4.3845 1.2415 C 0 0 0 0 0 0 9.3374 3.2817 0.9182 O 0 0 0 0 0 0 -4.4705 7.8335 2.6461 H 0 0 0 0 0 0 -4.1092 7.9173 0.9246 H 0 0 0 0 0 0 -4.6089 6.3877 1.6493 H 0 0 0 0 0 0 -2.5005 6.3639 3.0236 H 0 0 0 0 0 0 -2.0071 7.8773 2.3045 H 0 0 0 0 0 0 -1.9272 6.8043 0.0514 H 0 0 0 0 0 0 -2.4514 5.2976 0.7204 H 0 0 0 0 0 0 1.1032 0.6887 1.8706 H 0 0 0 0 0 0 1.6411 2.2743 1.4804 H 0 0 0 0 0 0 2.8590 7.5341 0.5820 H 0 0 0 0 0 0 4.2826 10.4766 -0.7715 H 0 0 0 0 0 0 6.2769 9.7364 0.8514 H 0 0 0 0 0 0 7.9923 8.0223 1.2001 H 0 0 0 0 0 0 5.6135 5.1685 -0.9893 H 0 0 0 0 0 0 3.8826 6.9001 -1.3627 H 0 0 0 0 0 0 9.5979 6.4264 0.6443 H 0 0 0 0 0 0 8.6902 5.9706 2.0921 H 0 0 0 0 0 0 10.9845 4.5488 1.7037 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC03890588 > 53.5994 > 5.91466e-05 > 1 > ZINC03890588-103 $$$$ ZINC03919011 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.5230 2.0269 0.3205 C 0 0 0 0 0 0 -1.5791 3.4339 0.2780 C 0 0 0 0 0 0 -0.3918 4.1972 0.3309 C 0 0 0 0 0 0 0.8482 3.5347 0.4316 C 0 0 0 0 0 0 0.9026 2.1274 0.4733 C 0 0 0 0 0 0 -0.2797 1.3595 0.4069 C 0 0 0 0 0 0 -0.2054 -0.1426 0.4716 C 0 0 0 0 0 0 0.7419 -0.6964 1.0323 O 0 0 0 0 0 0 -1.1764 -0.7834 -0.1765 N 0 0 0 0 0 0 -1.3130 -2.2001 -0.4582 C 0 0 1 0 0 0 -0.3471 -2.6992 -0.3700 H 0 0 0 0 0 0 -2.3357 -2.8567 0.5043 C 0 0 0 0 0 0 -1.9137 -2.8523 1.9933 C 0 0 0 0 0 0 -2.9276 -3.5322 2.9149 C 0 0 0 0 0 0 -2.5271 -4.5048 3.5934 O 0 0 0 0 0 0 -1.7355 -2.2426 -1.9381 C 0 0 0 0 0 0 -2.3571 -1.2405 -2.3779 O 0 0 0 0 0 0 -0.4088 5.5444 0.2900 N 0 0 0 0 0 0 -1.5811 6.3916 0.1505 C 0 0 0 0 0 0 -1.2081 7.8801 0.1641 C 0 0 0 0 0 0 -2.4387 8.7987 0.0305 C 0 0 2 0 0 0 -3.1747 8.5646 0.8011 H 0 0 0 0 0 0 -3.0924 8.7333 -1.3794 C 0 0 0 0 0 0 -3.1995 10.1161 -1.8435 N 0 0 0 0 0 0 -2.5907 10.9441 -0.9953 C 0 0 0 0 0 0 -2.1299 10.2747 0.1186 C 0 0 0 0 0 0 -1.5024 11.0477 1.1001 C 0 0 0 0 0 0 -1.3364 12.3701 0.9232 N 0 0 0 0 0 0 -1.8061 12.8785 -0.2138 C 0 0 0 0 0 0 -2.4237 12.2535 -1.2081 N 0 0 0 0 0 0 -1.6163 14.2146 -0.3857 N 0 0 0 0 0 0 -1.0447 10.5328 2.2436 N 0 0 0 0 0 0 -2.4422 1.4579 0.2889 H 0 0 0 0 0 0 -2.5465 3.9054 0.2060 H 0 0 0 0 0 0 1.7706 4.0924 0.4791 H 0 0 0 0 0 0 1.8554 1.6241 0.5546 H 0 0 0 0 0 0 -1.7856 -0.2806 -0.8153 H 0 0 0 0 0 0 -3.3043 -2.3657 0.4006 H 0 0 0 0 0 0 -2.4958 -3.8889 0.1908 H 0 0 0 0 0 0 -0.9477 -3.3433 2.1063 H 0 0 0 0 0 0 -1.7889 -1.8311 2.3485 H 0 0 0 0 0 0 0.4910 5.9998 0.3003 H 0 0 0 0 0 0 -2.0901 6.1348 -0.7798 H 0 0 0 0 0 0 -2.2744 6.1743 0.9648 H 0 0 0 0 0 0 -0.6874 8.0933 1.0969 H 0 0 0 0 0 0 -0.5011 8.0946 -0.6387 H 0 0 0 0 0 0 -2.4764 8.1694 -2.0819 H 0 0 0 0 0 0 -4.0735 8.2576 -1.3411 H 0 0 0 0 0 0 -3.2912 10.3654 -2.8154 H 0 0 0 0 0 0 -1.7162 14.5529 -1.3272 H 0 0 0 0 0 0 -0.9258 14.6381 0.2097 H 0 0 0 0 0 0 -1.2409 9.5770 2.4959 H 0 0 0 0 0 0 -0.7035 11.1490 2.9630 H 0 0 0 0 0 0 -4.0816 -3.0509 2.9649 O 0 5 0 0 0 0 -1.3790 -3.2216 -2.6277 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 16 17 2 0 0 0 16 55 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03919011 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -116.535 > 9.34402e-05 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > ZINC03919011-104 $$$$ ZINC03919011 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.9919 2.7494 2.1824 C 0 0 0 0 0 0 -0.8941 3.7123 3.2012 C 0 0 0 0 0 0 0.3266 4.3871 3.4173 C 0 0 0 0 0 0 1.4928 3.9523 2.7565 C 0 0 0 0 0 0 1.3979 2.9708 1.7501 C 0 0 0 0 0 0 0.1402 2.4366 1.3993 C 0 0 0 0 0 0 -0.0074 1.6554 0.1300 C 0 0 0 0 0 0 0.8429 0.8424 -0.2359 O 0 0 0 0 0 0 -1.0486 2.0517 -0.6028 N 0 0 0 0 0 0 -1.0629 2.1289 -2.0547 C 0 0 1 0 0 0 -0.2589 1.5418 -2.5009 H 0 0 0 0 0 0 -2.4455 1.6572 -2.6078 C 0 0 0 0 0 0 -3.6946 1.7217 -1.6816 C 0 0 0 0 0 0 -4.2600 3.1244 -1.4913 C 0 0 0 0 0 0 -4.5052 3.8065 -2.5153 O 0 0 0 0 0 0 -0.7995 3.6129 -2.4047 C 0 0 0 0 0 0 -0.6208 4.4349 -1.4738 O 0 0 0 0 0 0 0.3382 5.5685 4.0648 N 0 0 0 0 0 0 -0.6398 6.5964 3.7032 C 0 0 0 0 0 0 -0.6933 6.8516 2.1681 C 0 0 0 0 0 0 -2.0453 7.3560 1.6173 C 0 0 2 0 0 0 -2.2147 8.3983 1.8883 H 0 0 0 0 0 0 -3.2552 6.4772 2.0643 C 0 0 0 0 0 0 -4.0488 6.1757 0.8761 N 0 0 0 0 0 0 -3.3420 6.5384 -0.1870 C 0 0 0 0 0 0 -2.1858 7.2154 0.1176 C 0 0 0 0 0 0 -1.3424 7.5089 -0.9600 C 0 0 0 0 0 0 -1.6655 7.1644 -2.2141 N 0 0 0 0 0 0 -2.7318 6.3660 -2.3742 C 0 0 0 0 0 0 -2.8980 5.6874 -3.5431 N 0 0 0 0 0 0 -0.1760 8.1484 -0.8075 N 0 0 0 0 0 0 -1.9591 2.3324 1.9359 H 0 0 0 0 0 0 -1.7913 4.0132 3.7194 H 0 0 0 0 0 0 2.4383 4.4484 2.9124 H 0 0 0 0 0 0 2.2652 2.7188 1.1568 H 0 0 0 0 0 0 -1.5345 2.8525 -0.2181 H 0 0 0 0 0 0 -2.6685 2.1572 -3.5517 H 0 0 0 0 0 0 -2.3245 0.6113 -2.8853 H 0 0 0 0 0 0 -4.4935 1.1338 -2.1312 H 0 0 0 0 0 0 -3.5038 1.2643 -0.7115 H 0 0 0 0 0 0 1.2643 5.9231 4.2519 H 0 0 0 0 0 0 -1.6096 6.2840 4.0892 H 0 0 0 0 0 0 -0.4009 7.5243 4.2238 H 0 0 0 0 0 0 0.1114 7.5325 1.8945 H 0 0 0 0 0 0 -0.4872 5.9329 1.6178 H 0 0 0 0 0 0 -2.9242 5.5183 2.4616 H 0 0 0 0 0 0 -3.8572 6.9676 2.8297 H 0 0 0 0 0 0 -4.3654 5.2043 0.7365 H 0 0 0 0 0 0 -3.5750 4.9289 -3.3780 H 0 0 0 0 0 0 -2.0201 5.1782 -3.7463 H 0 0 0 0 0 0 0.2628 7.8675 0.0522 H 0 0 0 0 0 0 0.4013 7.9300 -1.6054 H 0 0 0 0 0 0 -4.4208 3.5546 -0.3278 O 0 5 0 0 0 0 -0.8799 3.9794 -3.5998 O 0 5 0 0 0 0 -3.6431 6.1893 -1.4254 N 0 3 0 0 0 0 -4.3584 5.4459 -1.5574 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 2 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 55 56 1 0 0 0 M CHG 3 53 -1 54 -1 55 1 M END > ZINC03919011 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -250.955 > 0.000148469 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > ZINC03919011-105 $$$$ ZINC03923167 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.9748 -6.2605 1.8414 C 0 0 0 0 0 0 3.4468 -4.9213 1.6990 C 0 0 0 0 0 0 2.4403 -4.0079 1.5292 C 0 0 0 0 0 0 0.8786 -4.7957 1.4972 S 0 0 0 0 0 0 1.6084 -6.3603 1.7672 C 0 0 0 0 0 0 0.7645 -7.5839 1.8927 C 0 0 0 0 0 0 -0.0489 -7.6045 3.1948 C 0 0 0 0 0 0 -0.9067 -8.8700 3.3461 C 0 0 0 0 0 0 -1.7992 -8.8401 4.6026 C 0 0 2 0 0 0 -2.3633 -7.9060 4.6336 H 0 0 0 0 0 0 -0.9984 -9.0341 5.9242 C 0 0 0 0 0 0 -1.3240 -10.4428 6.4839 C 0 0 0 0 0 0 -2.5105 -10.8707 5.6726 C 0 0 0 0 0 0 -2.7752 -9.9910 4.6414 C 0 0 0 0 0 0 -3.8918 -10.2699 3.8480 C 0 0 0 0 0 0 -4.6438 -11.3581 4.0846 N 0 0 0 0 0 0 -4.2634 -12.1307 5.0974 C 0 0 0 0 0 0 -3.2474 -11.9628 5.9310 N 0 0 0 0 0 0 -5.0337 -13.2228 5.3336 N 0 0 0 0 0 0 -4.2682 -9.4779 2.8448 N 0 0 0 0 0 0 2.5089 -2.5407 1.3544 C 0 0 0 0 0 0 3.5867 -2.0137 1.0751 O 0 0 0 0 0 0 1.3856 -1.8615 1.5910 N 0 0 0 0 0 0 1.1828 -0.4298 1.7201 C 0 0 1 0 0 0 2.1318 0.0700 1.9186 H 0 0 0 0 0 0 0.5381 0.1541 0.4363 C 0 0 0 0 0 0 1.4236 0.0584 -0.8302 C 0 0 0 0 0 0 0.8012 0.7042 -2.0707 C 0 0 0 0 0 0 -0.3655 0.3749 -2.3815 O 0 0 0 0 0 0 0.3011 -0.2893 2.9770 C 0 0 0 0 0 0 -0.4323 -1.2699 3.2704 O 0 0 0 0 0 0 3.6484 -7.0895 1.9959 H 0 0 0 0 0 0 4.4926 -4.6548 1.7320 H 0 0 0 0 0 0 0.0902 -7.6384 1.0371 H 0 0 0 0 0 0 1.3972 -8.4702 1.8388 H 0 0 0 0 0 0 0.6325 -7.5074 4.0399 H 0 0 0 0 0 0 -0.6943 -6.7249 3.2254 H 0 0 0 0 0 0 -1.5348 -8.9573 2.4590 H 0 0 0 0 0 0 -0.2715 -9.7567 3.3545 H 0 0 0 0 0 0 0.0737 -8.8677 5.8212 H 0 0 0 0 0 0 -1.3554 -8.2941 6.6418 H 0 0 0 0 0 0 -0.5036 -11.1392 6.3114 H 0 0 0 0 0 0 -1.5550 -10.4245 7.5489 H 0 0 0 0 0 0 -5.9463 -13.2003 4.9132 H 0 0 0 0 0 0 -4.9356 -13.6248 6.2490 H 0 0 0 0 0 0 -3.8255 -8.5842 2.6973 H 0 0 0 0 0 0 -5.1389 -9.6532 2.3715 H 0 0 0 0 0 0 0.5877 -2.3220 2.0205 H 0 0 0 0 0 0 0.2964 1.2025 0.6142 H 0 0 0 0 0 0 -0.4169 -0.3386 0.2494 H 0 0 0 0 0 0 1.6231 -0.9841 -1.0715 H 0 0 0 0 0 0 2.3895 0.5247 -0.6393 H 0 0 0 0 0 0 1.5167 1.4960 -2.7255 O 0 5 0 0 0 0 0.4135 0.7465 3.6676 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 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 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03923167 > 9_R_14_11_8_10 > 24_S_23_30_26_25 > -117.444 > 8.10193e-05 > 1 > 9_R_14_11_8_10 > 24_S_23_30_26_25 > 9_R_14_11_8_10 > 24_S_23_30_26_25 > ZINC03923167-106 $$$$ ZINC03923167 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.6294 -6.5188 2.7639 C 0 0 0 0 0 0 3.2365 -5.1488 2.8596 C 0 0 0 0 0 0 2.0615 -4.8848 2.2083 C 0 0 0 0 0 0 1.5217 -6.2748 1.3042 S 0 0 0 0 0 0 2.7677 -7.2767 2.0102 C 0 0 0 0 0 0 2.8044 -8.7551 1.7783 C 0 0 0 0 0 0 2.0867 -9.6100 2.8522 C 0 0 0 0 0 0 0.5445 -9.5154 2.8667 C 0 0 0 0 0 0 0.0009 -8.3597 3.7391 C 0 0 2 0 0 0 0.6345 -7.4822 3.6292 H 0 0 0 0 0 0 -0.0839 -8.6673 5.2587 C 0 0 0 0 0 0 -1.3014 -7.8797 5.8111 C 0 0 0 0 0 0 -2.0793 -7.5249 4.5768 C 0 0 0 0 0 0 -1.3888 -7.8525 3.4253 C 0 0 0 0 0 0 -1.9786 -7.4603 2.2216 C 0 0 0 0 0 0 -3.1279 -6.7902 2.2641 N 0 3 0 0 0 0 -3.6294 -6.3684 3.4251 C 0 0 0 0 0 0 -4.5099 -5.3315 3.4117 N 0 0 0 0 0 0 -1.4400 -7.6331 1.0189 N 0 0 0 0 0 0 1.2275 -3.6691 2.1715 C 0 0 0 0 0 0 1.7363 -2.5508 2.0926 O 0 0 0 0 0 0 -0.0675 -3.8900 2.3993 N 0 0 0 0 0 0 -1.0443 -2.9667 2.9559 C 0 0 1 0 0 0 -0.5182 -2.1524 3.4560 H 0 0 0 0 0 0 -1.9814 -2.3407 1.8744 C 0 0 0 0 0 0 -2.0673 -3.0090 0.4743 C 0 0 0 0 0 0 -2.8842 -4.2964 0.4406 C 0 0 0 0 0 0 -2.3951 -5.2980 -0.1241 O 0 0 0 0 0 0 -1.7326 -3.7398 4.1015 C 0 0 0 0 0 0 -2.9092 -3.4608 4.4287 O 0 0 0 0 0 0 4.4998 -6.8996 3.2769 H 0 0 0 0 0 0 3.7735 -4.4200 3.4481 H 0 0 0 0 0 0 2.3858 -8.9775 0.7957 H 0 0 0 0 0 0 3.8472 -9.0691 1.7235 H 0 0 0 0 0 0 2.3426 -10.6508 2.6515 H 0 0 0 0 0 0 2.4920 -9.3953 3.8417 H 0 0 0 0 0 0 0.2151 -9.4192 1.8343 H 0 0 0 0 0 0 0.1132 -10.4568 3.2081 H 0 0 0 0 0 0 -0.2883 -9.7293 5.3950 H 0 0 0 0 0 0 0.8421 -8.4462 5.7898 H 0 0 0 0 0 0 -1.9009 -8.4579 6.5129 H 0 0 0 0 0 0 -0.9882 -6.9512 6.2910 H 0 0 0 0 0 0 -4.4784 -4.8798 2.4808 H 0 0 0 0 0 0 -4.1183 -4.5992 4.0243 H 0 0 0 0 0 0 -0.4375 -7.7036 1.0163 H 0 0 0 0 0 0 -1.7462 -6.8785 0.3807 H 0 0 0 0 0 0 -0.3286 -4.8358 2.6432 H 0 0 0 0 0 0 -1.6273 -1.3246 1.7078 H 0 0 0 0 0 0 -2.9882 -2.2088 2.2723 H 0 0 0 0 0 0 -1.0746 -3.1920 0.0641 H 0 0 0 0 0 0 -2.5536 -2.3215 -0.2160 H 0 0 0 0 0 0 -3.9874 -4.3330 1.0342 O 0 5 0 0 0 0 -1.1182 -4.7250 4.5783 O 0 5 0 0 0 0 -3.2462 -6.8697 4.6004 N 0 0 0 0 0 0 -3.4099 -6.2978 1.3937 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 54 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 55 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 M CHG 3 16 1 52 -1 53 -1 M END > ZINC03923167 > 9_R_14_11_8_10 > 23_S_22_29_25_24 > -255.11 > 0.00011184 > 1 > 9_R_14_11_8_10 > 23_S_22_29_25_24 > 9_R_14_11_8_10 > 23_S_22_29_25_24 > ZINC03923167-107 $$$$ ZINC03923167 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.5124 -6.6832 2.4264 C 0 0 0 0 0 0 3.1930 -5.3402 2.7903 C 0 0 0 0 0 0 1.9644 -4.9429 2.3353 C 0 0 0 0 0 0 1.2766 -6.1372 1.2636 S 0 0 0 0 0 0 2.5352 -7.2840 1.6724 C 0 0 0 0 0 0 2.4522 -8.7222 1.2644 C 0 0 0 0 0 0 1.9945 -9.6875 2.3900 C 0 0 0 0 0 0 0.4840 -9.6861 2.7219 C 0 0 0 0 0 0 0.0301 -8.4709 3.5646 C 0 0 2 0 0 0 0.6791 -7.6278 3.3714 H 0 0 0 0 0 0 0.0811 -8.6458 5.1033 C 0 0 0 0 0 0 -0.9578 -7.6516 5.6821 C 0 0 0 0 0 0 -1.8636 -7.3970 4.5086 C 0 0 0 0 0 0 -1.3589 -7.9162 3.3327 C 0 0 0 0 0 0 -2.0949 -7.6614 2.1668 C 0 0 0 0 0 0 -3.2545 -7.0108 2.2346 N 0 0 0 0 0 0 -3.5503 -6.3539 3.3512 C 0 0 0 0 0 0 -4.4177 -5.3122 3.2607 N 0 0 0 0 0 0 -1.6714 -7.9697 0.9425 N 0 0 0 0 0 0 1.1939 -3.7133 2.5973 C 0 0 0 0 0 0 1.7549 -2.6179 2.6359 O 0 0 0 0 0 0 -0.0915 -3.9073 2.9042 N 0 0 0 0 0 0 -1.0513 -2.9319 3.4072 C 0 0 1 0 0 0 -0.4907 -2.1372 3.9017 H 0 0 0 0 0 0 -1.8809 -2.2648 2.2614 C 0 0 0 0 0 0 -1.7752 -2.8592 0.8289 C 0 0 0 0 0 0 -2.4813 -4.2018 0.6743 C 0 0 0 0 0 0 -1.8016 -5.1937 0.3266 O 0 0 0 0 0 0 -1.8401 -3.5873 4.5621 C 0 0 0 0 0 0 -1.2080 -4.3278 5.3477 O 0 0 0 0 0 0 4.4117 -7.1696 2.7737 H 0 0 0 0 0 0 3.8234 -4.7337 3.4234 H 0 0 0 0 0 0 1.7952 -8.8232 0.3994 H 0 0 0 0 0 0 3.4374 -9.0343 0.9165 H 0 0 0 0 0 0 2.2421 -10.6974 2.0615 H 0 0 0 0 0 0 2.5831 -9.5228 3.2933 H 0 0 0 0 0 0 -0.0520 -9.7406 1.7774 H 0 0 0 0 0 0 0.2145 -10.6056 3.2423 H 0 0 0 0 0 0 -0.2487 -9.6542 5.3542 H 0 0 0 0 0 0 1.0796 -8.5155 5.5214 H 0 0 0 0 0 0 -1.4996 -8.0562 6.5364 H 0 0 0 0 0 0 -0.4830 -6.7152 5.9782 H 0 0 0 0 0 0 -4.3442 -4.9293 2.2979 H 0 0 0 0 0 0 -4.0751 -4.5358 3.8543 H 0 0 0 0 0 0 -0.6690 -7.9965 0.9163 H 0 0 0 0 0 0 -1.9606 -7.1498 0.3926 H 0 0 0 0 0 0 -0.4389 -4.8506 2.9301 H 0 0 0 0 0 0 -1.5530 -1.2286 2.1950 H 0 0 0 0 0 0 -2.9339 -2.1912 2.5341 H 0 0 0 0 0 0 -0.7376 -2.9459 0.5086 H 0 0 0 0 0 0 -2.2486 -2.1765 0.1249 H 0 0 0 0 0 0 -3.6970 -4.2545 0.9734 O 0 5 0 0 0 0 -3.0900 -3.4966 4.5974 O 0 5 0 0 0 0 -2.9662 -6.6352 4.5185 N 0 3 0 0 0 0 -3.1114 -6.0116 5.3233 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 54 2 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03923167 > 9_R_14_11_8_10 > 23_S_22_29_25_24 > -234.437 > 8.4628e-05 > 1 > 9_R_14_11_8_10 > 23_S_22_29_25_24 > 9_R_14_11_8_10 > 23_S_22_29_25_24 > ZINC03923167-108 $$$$ ZINC03923189 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.0717 2.8892 1.9378 C 0 0 0 0 0 0 -0.6644 3.3235 3.1397 C 0 0 0 0 0 0 -1.6936 2.5668 3.7470 C 0 0 0 0 0 0 -2.1034 1.3591 3.1412 C 0 0 0 0 0 0 -1.5112 0.9220 1.9401 C 0 0 0 0 0 0 -0.4930 1.6866 1.3343 C 0 0 0 0 0 0 0.1425 1.2178 0.0423 C 0 0 0 0 0 0 -0.6504 1.6805 -1.1878 C 0 0 0 0 0 0 -0.0482 1.1568 -2.4985 C 0 0 0 0 0 0 -0.8078 1.6011 -3.6533 N 0 0 0 0 0 0 -1.8204 0.8632 -4.2548 C 0 0 0 0 0 0 -2.3208 1.5440 -5.3340 C 0 0 0 0 0 0 -1.6026 2.7819 -5.4137 C 0 0 0 0 0 0 -0.6672 2.8023 -4.3420 C 0 0 0 0 0 0 0.1401 3.9444 -4.2200 C 0 0 0 0 0 0 0.0226 4.9431 -5.1048 N 0 0 0 0 0 0 -0.8831 4.7899 -6.0622 C 0 0 0 0 0 0 -1.7203 3.7847 -6.2908 N 0 0 0 0 0 0 -0.9785 5.8253 -6.9364 N 0 0 0 0 0 0 1.0435 4.1089 -3.2467 N 0 0 0 0 0 0 -2.3212 3.0065 5.0426 C 0 0 0 0 0 0 -2.8137 2.1777 5.8104 O 0 0 0 0 0 0 -2.3615 4.3242 5.2321 N 0 0 0 0 0 0 -3.0308 5.0825 6.2726 C 0 0 1 0 0 0 -3.8150 4.4810 6.7341 H 0 0 0 0 0 0 -2.0205 5.5483 7.3525 C 0 0 0 0 0 0 -1.3563 4.4011 8.1515 C 0 0 0 0 0 0 -0.3922 4.8907 9.2336 C 0 0 0 0 0 0 -0.6229 4.5382 10.4123 O 0 0 0 0 0 0 -3.7067 6.2378 5.5118 C 0 0 0 0 0 0 -3.1654 6.5992 4.4347 O 0 0 0 0 0 0 0.7078 3.4879 1.4908 H 0 0 0 0 0 0 -0.3243 4.2418 3.5997 H 0 0 0 0 0 0 -2.8801 0.7709 3.6093 H 0 0 0 0 0 0 -1.8442 -0.0016 1.4917 H 0 0 0 0 0 0 0.2101 0.1294 0.0621 H 0 0 0 0 0 0 1.1675 1.5877 -0.0064 H 0 0 0 0 0 0 -1.6824 1.3376 -1.1000 H 0 0 0 0 0 0 -0.6955 2.7703 -1.2011 H 0 0 0 0 0 0 0.9887 1.4757 -2.6094 H 0 0 0 0 0 0 -0.0301 0.0660 -2.4916 H 0 0 0 0 0 0 -2.1040 -0.1035 -3.8605 H 0 0 0 0 0 0 -3.1070 1.2416 -6.0063 H 0 0 0 0 0 0 -0.5676 6.6907 -6.6272 H 0 0 0 0 0 0 -1.8301 5.8708 -7.4695 H 0 0 0 0 0 0 0.8972 3.5911 -2.3943 H 0 0 0 0 0 0 1.3726 5.0536 -3.1187 H 0 0 0 0 0 0 -2.1593 4.9590 4.4655 H 0 0 0 0 0 0 -1.2470 6.1630 6.8900 H 0 0 0 0 0 0 -2.5374 6.2061 8.0521 H 0 0 0 0 0 0 -2.1226 3.7807 8.6151 H 0 0 0 0 0 0 -0.7907 3.7533 7.4845 H 0 0 0 0 0 0 0.5888 5.5776 8.8709 O 0 5 0 0 0 0 -4.7789 6.6956 5.9616 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03923189 > 24_S_23_30_26_25 > -86.176 > 8.84486e-05 > 1 > 24_S_23_30_26_25 > 24_S_23_30_26_25 > ZINC03923189-109 $$$$ ZINC03923189 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.0248 1.2191 1.8256 C 0 0 0 0 0 0 -0.8145 2.1995 2.4530 C 0 0 0 0 0 0 -2.1967 2.2853 2.1803 C 0 0 0 0 0 0 -2.7860 1.3455 1.3078 C 0 0 0 0 0 0 -1.9964 0.3648 0.6753 C 0 0 0 0 0 0 -0.6060 0.3176 0.9109 C 0 0 0 0 0 0 0.2681 -0.6842 0.1820 C 0 0 0 0 0 0 0.2657 -0.5330 -1.3534 C 0 0 0 0 0 0 0.6233 0.8725 -1.8947 C 0 0 0 0 0 0 -0.5023 1.8026 -1.9185 N 0 0 0 0 0 0 -1.6694 1.5864 -2.6443 C 0 0 0 0 0 0 -2.5256 2.6448 -2.5081 C 0 0 0 0 0 0 -1.8721 3.5902 -1.6506 C 0 0 0 0 0 0 -0.6041 3.0504 -1.3010 C 0 0 0 0 0 0 0.1971 3.8426 -0.4657 C 0 0 0 0 0 0 -0.2449 5.0397 -0.0883 N 0 3 0 0 0 0 -1.4681 5.4547 -0.4168 C 0 0 0 0 0 0 -1.8800 6.6450 0.0957 N 0 0 0 0 0 0 1.3866 3.4816 0.0255 N 0 0 0 0 0 0 -3.0496 3.3208 2.8534 C 0 0 0 0 0 0 -4.1926 3.0363 3.2095 O 0 0 0 0 0 0 -2.4802 4.5219 3.0056 N 0 0 0 0 0 0 -3.1342 5.7038 3.5717 C 0 0 1 0 0 0 -3.5888 5.4041 4.5173 H 0 0 0 0 0 0 -2.1070 6.8424 3.8455 C 0 0 0 0 0 0 -0.6300 6.4389 4.1123 C 0 0 0 0 0 0 0.1710 6.1910 2.8374 C 0 0 0 0 0 0 0.7780 5.1080 2.7177 O 0 0 0 0 0 0 -4.2568 6.2332 2.6563 C 0 0 0 0 0 0 -5.2640 6.7290 3.1989 O 0 0 0 0 0 0 1.0331 1.1914 2.0422 H 0 0 0 0 0 0 -0.3496 2.8948 3.1394 H 0 0 0 0 0 0 -3.8508 1.3924 1.1252 H 0 0 0 0 0 0 -2.4628 -0.3361 -0.0000 H 0 0 0 0 0 0 -0.0613 -1.6872 0.4556 H 0 0 0 0 0 0 1.2916 -0.5965 0.5491 H 0 0 0 0 0 0 0.9904 -1.2454 -1.7492 H 0 0 0 0 0 0 -0.6966 -0.8581 -1.7474 H 0 0 0 0 0 0 1.4566 1.2940 -1.3359 H 0 0 0 0 0 0 0.9792 0.7791 -2.9215 H 0 0 0 0 0 0 -1.8001 0.6761 -3.2122 H 0 0 0 0 0 0 -3.5087 2.7853 -2.9274 H 0 0 0 0 0 0 -1.2382 6.9747 0.8316 H 0 0 0 0 0 0 -2.8321 6.5630 0.5173 H 0 0 0 0 0 0 1.4754 2.4927 0.1878 H 0 0 0 0 0 0 1.5974 4.0003 0.8811 H 0 0 0 0 0 0 -1.5370 4.6484 2.6649 H 0 0 0 0 0 0 -2.1289 7.5661 3.0285 H 0 0 0 0 0 0 -2.4730 7.4086 4.7015 H 0 0 0 0 0 0 -0.1272 7.2502 4.6369 H 0 0 0 0 0 0 -0.5767 5.5689 4.7666 H 0 0 0 0 0 0 0.0587 7.0117 1.9008 O 0 5 0 0 0 0 -4.0432 6.2156 1.4190 O 0 5 0 0 0 0 -2.2942 4.7845 -1.2353 N 0 0 0 0 0 0 0.2808 5.5998 0.6178 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 14 1 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 54 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 55 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 M CHG 3 16 1 52 -1 53 -1 M END > ZINC03923189 > 23_S_22_29_25_24 > -180.899 > 0.000109789 > 1 > 23_S_22_29_25_24 > 23_S_22_29_25_24 > ZINC03923189-110 $$$$ ZINC03923189 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.3924 1.7234 1.4725 C 0 0 0 0 0 0 -0.5401 2.4997 2.1867 C 0 0 0 0 0 0 -1.9056 2.1314 2.2125 C 0 0 0 0 0 0 -2.2982 0.9192 1.6063 C 0 0 0 0 0 0 -1.3654 0.1361 0.9010 C 0 0 0 0 0 0 -0.0280 0.5680 0.7806 C 0 0 0 0 0 0 0.9380 -0.1776 -0.1213 C 0 0 0 0 0 0 0.4486 -0.3350 -1.5818 C 0 0 0 0 0 0 0.2995 0.9592 -2.4197 C 0 0 0 0 0 0 -0.7527 1.8598 -1.9588 N 0 0 0 0 0 0 -2.1130 1.5626 -2.0146 C 0 0 0 0 0 0 -2.8501 2.5974 -1.5074 C 0 0 0 0 0 0 -1.9178 3.5956 -1.1048 C 0 0 0 0 0 0 -0.6136 3.1319 -1.4011 C 0 0 0 0 0 0 0.4445 3.9892 -1.0573 C 0 0 0 0 0 0 0.2045 5.1762 -0.4924 N 0 0 0 0 0 0 -1.0529 5.5271 -0.1954 C 0 0 0 0 0 0 -1.2436 6.6969 0.4731 N 0 0 0 0 0 0 1.7378 3.6801 -1.2389 N 0 0 0 0 0 0 -2.9470 3.0091 2.8517 C 0 0 0 0 0 0 -4.0054 2.5294 3.2640 O 0 0 0 0 0 0 -2.6680 4.3145 2.8492 N 0 0 0 0 0 0 -3.6074 5.4086 3.0510 C 0 0 1 0 0 0 -4.4765 5.0594 3.6098 H 0 0 0 0 0 0 -2.8889 6.5586 3.8424 C 0 0 0 0 0 0 -1.7000 6.1643 4.7667 C 0 0 0 0 0 0 -0.3510 5.9807 4.0584 C 0 0 0 0 0 0 0.6516 5.7965 4.7737 O 0 0 0 0 0 0 -4.0683 5.8605 1.6410 C 0 0 0 0 0 0 -4.4823 4.9935 0.8402 O 0 0 0 0 0 0 1.4193 2.0559 1.4332 H 0 0 0 0 0 0 -0.2022 3.4006 2.6825 H 0 0 0 0 0 0 -3.3357 0.6188 1.6496 H 0 0 0 0 0 0 -1.7000 -0.7665 0.4134 H 0 0 0 0 0 0 1.1012 -1.1631 0.3165 H 0 0 0 0 0 0 1.9083 0.3201 -0.1102 H 0 0 0 0 0 0 1.1655 -0.9756 -2.0965 H 0 0 0 0 0 0 -0.4880 -0.8921 -1.5972 H 0 0 0 0 0 0 1.2495 1.4858 -2.4714 H 0 0 0 0 0 0 0.0654 0.6892 -3.4504 H 0 0 0 0 0 0 -2.4551 0.6138 -2.4012 H 0 0 0 0 0 0 -3.9206 2.6769 -1.3713 H 0 0 0 0 0 0 -0.7455 6.6355 1.3807 H 0 0 0 0 0 0 -2.2333 6.8745 0.7220 H 0 0 0 0 0 0 1.9378 2.7025 -1.1198 H 0 0 0 0 0 0 2.3326 4.2859 -0.6918 H 0 0 0 0 0 0 -1.7461 4.6202 2.5583 H 0 0 0 0 0 0 -2.5097 7.3424 3.1878 H 0 0 0 0 0 0 -3.6455 7.0627 4.4419 H 0 0 0 0 0 0 -1.5511 6.9521 5.5041 H 0 0 0 0 0 0 -1.9314 5.2608 5.3300 H 0 0 0 0 0 0 -0.3316 5.9837 2.8037 O 0 5 0 0 0 0 -3.7541 7.0011 1.2345 O 0 5 0 0 0 0 -2.0963 4.7739 -0.5442 N 0 3 0 0 0 0 -3.0626 5.0153 -0.2026 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 14 1 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 54 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 54 2 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03923189 > 23_S_22_29_25_24 > -217.761 > 0.000114822 > 1 > 23_S_22_29_25_24 > 23_S_22_29_25_24 > ZINC03923189-111 $$$$ ZINC03923423 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.7432 -9.3846 0.5658 C 0 0 0 0 0 0 5.4576 -7.9822 1.1149 C 0 0 0 0 0 0 4.0848 -7.4487 0.6811 C 0 0 0 0 0 0 3.7991 -6.0442 1.2315 C 0 0 0 0 0 0 2.4258 -5.5112 0.7983 C 0 0 0 0 0 0 2.1394 -4.1024 1.3514 C 0 0 0 0 0 0 0.7972 -3.4890 0.8818 C 0 0 1 0 0 0 0.7482 -3.5567 -0.2050 H 0 0 0 0 0 0 -0.4123 -4.2765 1.4297 C 0 0 0 0 0 0 -0.4444 -4.5221 2.6570 O 0 0 0 0 0 0 0.7591 -2.0656 1.2146 N 0 0 0 0 0 0 1.2576 -1.0251 0.4331 C 0 0 0 0 0 0 1.0611 0.1349 1.1519 C 0 0 0 0 0 0 0.4681 -0.1571 2.3765 N 0 0 0 0 0 0 0.3245 -1.4814 2.3456 C 0 0 0 0 0 0 1.3870 1.4536 0.7434 N 0 0 0 0 0 0 1.6178 1.8927 -0.5082 C 0 0 0 0 0 0 1.6916 1.1520 -1.4952 O 0 0 0 0 0 0 1.6350 3.3860 -0.7392 C 0 0 0 0 0 0 0.9900 3.8694 -1.9019 C 0 0 0 0 0 0 0.9672 5.2406 -2.2067 C 0 0 0 0 0 0 1.6016 6.1531 -1.3496 C 0 0 0 0 0 0 2.2664 5.6966 -0.1906 C 0 0 0 0 0 0 2.2971 4.3087 0.1212 C 0 0 0 0 0 0 3.0169 3.8782 1.3319 C 0 0 0 0 0 0 4.5669 3.4166 2.6456 N 0 0 0 0 0 0 3.4134 3.4632 3.3347 N 0 0 0 0 0 0 2.3996 3.7681 2.5121 N 0 0 0 0 0 0 2.9633 6.6842 0.7427 C 0 0 0 0 0 0 2.8335 8.0519 0.3831 O 0 0 0 0 0 0 4.9981 -10.1009 0.9134 H 0 0 0 0 0 0 5.7305 -9.3896 -0.5244 H 0 0 0 0 0 0 6.7222 -9.7374 0.8903 H 0 0 0 0 0 0 6.2372 -7.2965 0.7804 H 0 0 0 0 0 0 5.5119 -8.0020 2.2042 H 0 0 0 0 0 0 3.3027 -8.1308 1.0181 H 0 0 0 0 0 0 4.0262 -7.4273 -0.4079 H 0 0 0 0 0 0 4.5751 -5.3538 0.8988 H 0 0 0 0 0 0 3.8463 -6.0608 2.3213 H 0 0 0 0 0 0 1.6471 -6.1972 1.1361 H 0 0 0 0 0 0 2.3638 -5.4893 -0.2901 H 0 0 0 0 0 0 2.9495 -3.4368 1.0536 H 0 0 0 0 0 0 2.1586 -4.1267 2.4422 H 0 0 0 0 0 0 1.6924 -1.1934 -0.5400 H 0 0 0 0 0 0 -0.0973 -2.0363 3.1715 H 0 0 0 0 0 0 1.4392 2.1478 1.4856 H 0 0 0 0 0 0 0.5023 3.1705 -2.5667 H 0 0 0 0 0 0 0.4648 5.5898 -3.0960 H 0 0 0 0 0 0 1.5811 7.2059 -1.5861 H 0 0 0 0 0 0 2.5681 6.5567 1.7519 H 0 0 0 0 0 0 4.0255 6.4392 0.7864 H 0 0 0 0 0 0 3.2866 8.5439 1.0492 H 0 0 0 0 0 0 -1.2719 -4.6533 0.6029 O 0 5 0 0 0 0 4.3395 3.6881 1.3521 N 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 53 1 0 0 0 11 15 1 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 16 1 0 0 0 14 15 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03923423 > 7_S_11_9_6_8 > 31.8756 > 8.831e-05 > 1 > 7_S_11_9_6_8 > 7_S_11_9_6_8 > ZINC03923423-112 $$$$ ZINC03923423 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.2338 -8.6253 2.2812 C 0 0 0 0 0 0 5.4395 -7.3468 2.5716 C 0 0 0 0 0 0 4.5350 -6.9379 1.4004 C 0 0 0 0 0 0 3.7393 -5.6576 1.6911 C 0 0 0 0 0 0 2.8353 -5.2497 0.5190 C 0 0 0 0 0 0 2.0360 -3.9661 0.8112 C 0 0 0 0 0 0 1.1676 -3.4734 -0.3725 C 0 0 1 0 0 0 1.7944 -3.3977 -1.2620 H 0 0 0 0 0 0 0.0247 -4.4489 -0.7022 C 0 0 0 0 0 0 -0.6878 -4.8235 0.2560 O 0 0 0 0 0 0 0.6552 -2.1157 -0.1028 N 0 0 0 0 0 0 1.2942 -0.9292 -0.3810 C 0 0 0 0 0 0 0.4557 0.0490 0.0739 C 0 0 0 0 0 0 -0.5102 -1.8716 0.5328 C 0 0 0 0 0 0 0.7077 1.4309 0.0097 N 0 0 0 0 0 0 0.0649 2.4050 0.6669 C 0 0 0 0 0 0 -1.0349 2.2058 1.1983 O 0 0 0 0 0 0 0.6618 3.7981 0.6323 C 0 0 0 0 0 0 -0.2157 4.8948 0.8015 C 0 0 0 0 0 0 0.2647 6.2152 0.8139 C 0 0 0 0 0 0 1.6389 6.4600 0.6635 C 0 0 0 0 0 0 2.5411 5.3862 0.5010 C 0 0 0 0 0 0 2.0644 4.0487 0.4870 C 0 0 0 0 0 0 3.0375 2.9561 0.2913 C 0 0 0 0 0 0 3.9647 1.3502 -0.6743 N 0 0 0 0 0 0 4.0542 1.1672 0.6516 N 0 0 0 0 0 0 3.4390 2.1703 1.2945 N 0 0 0 0 0 0 4.0370 5.6439 0.3363 C 0 0 0 0 0 0 4.4196 7.0077 0.4062 O 0 0 0 0 0 0 5.5679 -9.4662 2.0852 H 0 0 0 0 0 0 6.8791 -8.4987 1.4114 H 0 0 0 0 0 0 6.8659 -8.8917 3.1286 H 0 0 0 0 0 0 6.1324 -6.5355 2.7988 H 0 0 0 0 0 0 4.8337 -7.4941 3.4667 H 0 0 0 0 0 0 3.8416 -7.7493 1.1735 H 0 0 0 0 0 0 5.1406 -6.7916 0.5049 H 0 0 0 0 0 0 4.4287 -4.8432 1.9180 H 0 0 0 0 0 0 3.1276 -5.8035 2.5826 H 0 0 0 0 0 0 2.1463 -6.0658 0.2938 H 0 0 0 0 0 0 3.4406 -5.1040 -0.3767 H 0 0 0 0 0 0 2.7361 -3.1767 1.0864 H 0 0 0 0 0 0 1.4040 -4.1263 1.6861 H 0 0 0 0 0 0 2.2702 -0.8651 -0.8499 H 0 0 0 0 0 0 -1.2064 -2.6143 0.8909 H 0 0 0 0 0 0 1.6316 1.6963 -0.3539 H 0 0 0 0 0 0 -1.2751 4.7219 0.9268 H 0 0 0 0 0 0 -0.4196 7.0409 0.9423 H 0 0 0 0 0 0 1.9995 7.4778 0.6748 H 0 0 0 0 0 0 4.5780 5.0936 1.1082 H 0 0 0 0 0 0 4.3606 5.2424 -0.6255 H 0 0 0 0 0 0 5.3572 7.0403 0.2954 H 0 0 0 0 0 0 -0.1990 -4.6741 -1.9066 O 0 5 0 0 0 0 3.2824 2.4729 -0.9328 N 0 5 0 0 0 0 -0.6399 -0.5440 0.6291 N 0 3 0 0 0 0 -1.4006 -0.0356 1.0670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 52 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 15 1 0 0 0 13 54 1 0 0 0 14 44 1 0 0 0 14 54 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03923423 > 7_S_11_9_6_8 > -80.28 > 5.31644e-05 > 1 > 7_S_11_9_6_8 > 7_S_11_9_6_8 > ZINC03923423-113 $$$$ ZINC03925395 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.7977 3.0575 4.7284 C 0 0 0 0 0 0 -2.0625 2.5500 3.5063 C 0 0 0 0 0 0 -2.4446 1.3461 2.8881 C 0 0 0 0 0 0 -1.7215 0.9142 1.7371 C 0 0 0 0 0 0 -0.6411 1.7190 1.2955 C 0 0 0 0 0 0 -0.3588 2.9253 1.9792 C 0 0 0 0 0 0 -1.0538 3.3226 3.0759 N 0 0 0 0 0 0 0.6819 3.7487 1.4845 N 0 0 0 0 0 0 0.9333 4.8360 2.0403 N 0 0 0 0 0 0 1.9481 5.6132 1.4322 C 0 0 0 0 0 0 2.3710 5.4095 0.0921 C 0 0 0 0 0 0 3.3937 6.2057 -0.4581 C 0 0 0 0 0 0 3.9972 7.2051 0.3273 C 0 0 0 0 0 0 3.5800 7.4244 1.6545 C 0 0 0 0 0 0 2.5504 6.6312 2.2020 C 0 0 0 0 0 0 5.3350 8.1742 -0.3657 S 0 0 0 0 0 0 4.9139 8.7140 -1.6646 O 0 0 0 0 0 0 5.9053 9.0513 0.6670 O 0 0 0 0 0 0 6.5099 6.9944 -0.7076 N 0 0 0 0 0 0 0.2045 1.2755 0.0900 C 0 0 0 0 0 0 -0.5590 1.3085 -1.0945 O 0 0 0 0 0 0 -0.0444 0.3325 -2.2993 P 0 0 0 0 0 0 1.4020 0.6939 -2.5648 O 0 0 0 0 0 0 -2.0902 -0.3490 1.0174 C 0 0 0 0 0 0 -2.9714 -1.1169 1.4341 O 0 0 0 0 0 0 -3.4950 0.6348 3.4119 O 0 0 0 0 0 0 -2.7341 2.3220 5.5295 H 0 0 0 0 0 0 -2.3791 3.9983 5.0850 H 0 0 0 0 0 0 -3.8483 3.2145 4.4865 H 0 0 0 0 0 0 1.9224 4.6409 -0.5268 H 0 0 0 0 0 0 3.7128 6.0457 -1.4772 H 0 0 0 0 0 0 4.0557 8.1922 2.2459 H 0 0 0 0 0 0 2.2293 6.7916 3.2208 H 0 0 0 0 0 0 6.1490 6.3704 -1.4272 H 0 0 0 0 0 0 7.3510 7.4635 -1.0302 H 0 0 0 0 0 0 0.5727 0.2880 0.3684 H 0 0 0 0 0 0 1.0907 1.9001 -0.0124 H 0 0 0 0 0 0 -1.5467 -0.5709 0.1088 H 0 0 0 0 0 0 -3.6435 -0.1466 2.8812 H 0 0 0 0 0 0 -0.2318 -1.0806 -1.7855 O 0 5 0 0 0 0 -0.9561 0.6504 -3.4648 O 0 5 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 26 39 1 0 0 0 M CHG 2 40 -1 41 -1 M END > ZINC03925395 > -54.1081 > 9.56582e-05 > 1 > ZINC03925395-114 $$$$ ZINC03928497 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.4129 5.7587 1.0011 C 0 0 0 0 0 0 -0.2751 7.1589 1.0654 C 0 0 0 0 0 0 -1.2660 7.9506 1.6980 C 0 0 0 0 0 0 -2.3918 7.3098 2.2524 C 0 0 0 0 0 0 -2.5289 5.9088 2.1890 C 0 0 0 0 0 0 -1.5351 5.1187 1.5737 C 0 0 0 0 0 0 -1.6992 3.6245 1.4967 C 0 0 0 0 0 0 -2.8220 3.1172 1.5074 O 0 0 0 0 0 0 -0.5598 2.9350 1.4933 N 0 0 0 0 0 0 -0.3491 1.5027 1.5828 C 0 0 1 0 0 0 -1.2339 1.0132 1.9921 H 0 0 0 0 0 0 -0.0127 0.9103 0.1902 C 0 0 0 0 0 0 -1.1529 1.0194 -0.8502 C 0 0 0 0 0 0 -0.7876 0.4273 -2.2120 C 0 0 0 0 0 0 -1.4587 -0.5495 -2.6147 O 0 0 0 0 0 0 0.7912 1.3625 2.6077 C 0 0 0 0 0 0 1.5919 2.3295 2.6989 O 0 0 0 0 0 0 -1.2093 9.3240 1.8075 O 0 0 0 0 0 0 -0.0573 9.9837 1.3059 C 0 0 0 0 0 0 -0.2091 11.4863 1.5759 C 0 0 0 0 0 0 0.9737 12.3180 1.0412 C 0 0 2 0 0 0 1.1251 12.1263 -0.0222 H 0 0 0 0 0 0 2.2931 12.0723 1.8279 C 0 0 0 0 0 0 2.7847 13.3922 2.2205 N 0 0 0 0 0 0 1.8957 14.3358 1.9124 C 0 0 0 0 0 0 0.8230 13.8104 1.2234 C 0 0 0 0 0 0 -0.1620 14.7144 0.8134 C 0 0 0 0 0 0 -0.0622 16.0185 1.1250 N 0 0 0 0 0 0 1.0146 16.3808 1.8184 C 0 0 0 0 0 0 2.0143 15.6234 2.2517 N 0 0 0 0 0 0 1.0938 17.7004 2.1394 N 0 0 0 0 0 0 -1.2318 14.3472 0.1042 N 0 0 0 0 0 0 0.3490 5.1721 0.5053 H 0 0 0 0 0 0 0.6040 7.5924 0.6160 H 0 0 0 0 0 0 -3.1591 7.8974 2.7325 H 0 0 0 0 0 0 -3.3981 5.4285 2.6154 H 0 0 0 0 0 0 0.3158 3.3918 1.7307 H 0 0 0 0 0 0 0.2476 -0.1417 0.3125 H 0 0 0 0 0 0 0.8843 1.3899 -0.2043 H 0 0 0 0 0 0 -2.0473 0.5231 -0.4752 H 0 0 0 0 0 0 -1.4190 2.0621 -1.0135 H 0 0 0 0 0 0 0.8383 9.6009 1.7977 H 0 0 0 0 0 0 0.0389 9.8086 0.2331 H 0 0 0 0 0 0 -1.1384 11.8149 1.1133 H 0 0 0 0 0 0 -0.3293 11.6525 2.6472 H 0 0 0 0 0 0 2.1209 11.4779 2.7268 H 0 0 0 0 0 0 3.0294 11.5476 1.2173 H 0 0 0 0 0 0 3.4359 13.5368 2.9757 H 0 0 0 0 0 0 0.2380 18.2222 2.0621 H 0 0 0 0 0 0 1.7400 17.9352 2.8729 H 0 0 0 0 0 0 -1.3956 13.3855 -0.1472 H 0 0 0 0 0 0 -1.9274 15.0296 -0.1494 H 0 0 0 0 0 0 0.1319 0.9798 -2.8563 O 0 5 0 0 0 0 0.8160 0.3436 3.3305 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 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 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03928497 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -112.387 > 9.13514e-05 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > ZINC03928497-115 $$$$ ZINC03928497 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.1968 6.7640 0.2495 C 0 0 0 0 0 0 -2.8944 7.7555 -0.4640 C 0 0 0 0 0 0 -3.7834 8.6125 0.2234 C 0 0 0 0 0 0 -4.1385 8.3300 1.5572 C 0 0 0 0 0 0 -3.4586 7.3175 2.2620 C 0 0 0 0 0 0 -2.4212 6.5972 1.6342 C 0 0 0 0 0 0 -1.5120 5.7330 2.4540 C 0 0 0 0 0 0 -1.9525 4.9929 3.3349 O 0 0 0 0 0 0 -0.2186 5.9144 2.1841 N 0 0 0 0 0 0 0.9190 5.4703 2.9759 C 0 0 1 0 0 0 0.6085 4.7599 3.7431 H 0 0 0 0 0 0 1.9666 4.7968 2.0231 C 0 0 0 0 0 0 1.8421 5.0389 0.4901 C 0 0 0 0 0 0 2.1078 6.4837 0.0850 C 0 0 0 0 0 0 3.2997 6.8391 -0.0570 O 0 0 0 0 0 0 1.4744 6.7118 3.7187 C 0 0 0 0 0 0 0.6685 7.5506 4.1845 O 0 0 0 0 0 0 -4.1194 9.8412 -0.2920 O 0 0 0 0 0 0 -2.9832 10.6662 -0.6051 C 0 0 0 0 0 0 -1.9009 10.6592 0.5158 C 0 0 0 0 0 0 -0.5805 11.4226 0.2895 C 0 0 2 0 0 0 -0.6748 12.4557 0.6255 H 0 0 0 0 0 0 -0.0142 11.3887 -1.1569 C 0 0 0 0 0 0 1.4255 11.1573 -1.0420 N 0 0 0 0 0 0 1.6717 10.6617 0.1774 C 0 0 0 0 0 0 0.5862 10.7902 1.0153 C 0 0 0 0 0 0 0.6992 10.1871 2.2737 C 0 0 0 0 0 0 1.8427 9.5779 2.5855 N 0 3 0 0 0 0 2.7891 9.3878 1.6621 C 0 0 0 0 0 0 3.7884 8.5009 1.9194 N 0 0 0 0 0 0 -0.2753 10.1207 3.1820 N 0 0 0 0 0 0 -1.4121 6.2061 -0.2440 H 0 0 0 0 0 0 -2.6207 7.9505 -1.4896 H 0 0 0 0 0 0 -4.8291 8.9732 2.0812 H 0 0 0 0 0 0 -3.6448 7.1693 3.3165 H 0 0 0 0 0 0 0.0354 6.5871 1.4611 H 0 0 0 0 0 0 1.8700 3.7225 2.1713 H 0 0 0 0 0 0 2.9908 5.0068 2.3312 H 0 0 0 0 0 0 2.5679 4.4156 -0.0311 H 0 0 0 0 0 0 0.8650 4.7324 0.1177 H 0 0 0 0 0 0 -2.5734 10.3338 -1.5580 H 0 0 0 0 0 0 -3.3377 11.6846 -0.7639 H 0 0 0 0 0 0 -2.3533 10.9820 1.4536 H 0 0 0 0 0 0 -1.5827 9.6328 0.6852 H 0 0 0 0 0 0 -0.4150 10.5432 -1.7172 H 0 0 0 0 0 0 -0.2412 12.3008 -1.7099 H 0 0 0 0 0 0 1.8758 10.5779 -1.7361 H 0 0 0 0 0 0 3.5037 7.8672 2.6880 H 0 0 0 0 0 0 3.8515 7.8793 1.0942 H 0 0 0 0 0 0 -1.2066 10.1295 2.8035 H 0 0 0 0 0 0 -0.1448 9.2918 3.7770 H 0 0 0 0 0 0 1.1346 7.2685 0.0312 O 0 5 0 0 0 0 2.7073 6.9380 3.7232 O 0 5 0 0 0 0 2.7954 10.0251 0.4872 N 0 0 0 0 0 0 1.8330 8.9633 3.4244 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 54 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M CHG 3 28 1 52 -1 53 -1 M END > ZINC03928497 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -245.595 > 0.000145519 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > ZINC03928497-116 $$$$ ZINC03928497 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.2002 6.6283 0.1984 C 0 0 0 0 0 0 -2.9720 7.7013 -0.2811 C 0 0 0 0 0 0 -3.8240 8.4048 0.6012 C 0 0 0 0 0 0 -4.0591 7.8972 1.8935 C 0 0 0 0 0 0 -3.3042 6.8061 2.3660 C 0 0 0 0 0 0 -2.3095 6.2304 1.5485 C 0 0 0 0 0 0 -1.3007 5.3030 2.1521 C 0 0 0 0 0 0 -1.6189 4.4398 2.9714 O 0 0 0 0 0 0 -0.0465 5.6221 1.8297 N 0 0 0 0 0 0 1.0842 5.5417 2.7408 C 0 0 1 0 0 0 0.8760 4.8917 3.5921 H 0 0 0 0 0 0 2.3570 5.0458 1.9837 C 0 0 0 0 0 0 2.4540 5.2540 0.4446 C 0 0 0 0 0 0 2.7811 6.6824 0.0249 C 0 0 0 0 0 0 3.7683 7.2446 0.5575 O 0 0 0 0 0 0 1.2885 6.9729 3.2917 C 0 0 0 0 0 0 0.5272 7.8899 2.8986 O 0 0 0 0 0 0 -4.2832 9.6669 0.3066 O 0 0 0 0 0 0 -3.2660 10.5685 -0.1508 C 0 0 0 0 0 0 -2.0425 10.6622 0.8127 C 0 0 0 0 0 0 -0.7185 11.1292 0.1672 C 0 0 2 0 0 0 -0.7469 12.1971 -0.0507 H 0 0 0 0 0 0 -0.3423 10.3278 -1.1184 C 0 0 0 0 0 0 1.0621 9.9471 -1.0086 N 0 0 0 0 0 0 1.4476 10.1780 0.2402 C 0 0 0 0 0 0 0.5125 10.8410 0.9981 C 0 0 0 0 0 0 0.8173 10.9931 2.3561 C 0 0 0 0 0 0 1.9659 10.5315 2.8700 N 0 0 0 0 0 0 2.7219 9.7561 2.0779 C 0 0 0 0 0 0 3.6731 8.9519 2.6282 N 0 0 0 0 0 0 -0.0069 11.6065 3.2147 N 0 0 0 0 0 0 -1.4550 6.1773 -0.4431 H 0 0 0 0 0 0 -2.8069 8.0488 -1.2890 H 0 0 0 0 0 0 -4.7214 8.4195 2.5669 H 0 0 0 0 0 0 -3.3958 6.4893 3.3951 H 0 0 0 0 0 0 0.0254 6.4705 1.2819 H 0 0 0 0 0 0 2.4145 3.9715 2.1509 H 0 0 0 0 0 0 3.2579 5.4364 2.4598 H 0 0 0 0 0 0 3.2629 4.6352 0.0590 H 0 0 0 0 0 0 1.5547 4.9139 -0.0675 H 0 0 0 0 0 0 -2.9767 10.2843 -1.1612 H 0 0 0 0 0 0 -3.7125 11.5574 -0.2546 H 0 0 0 0 0 0 -2.3077 11.2976 1.6563 H 0 0 0 0 0 0 -1.8178 9.6898 1.2507 H 0 0 0 0 0 0 -0.9023 9.3951 -1.1831 H 0 0 0 0 0 0 -0.5306 10.8978 -2.0286 H 0 0 0 0 0 0 1.3206 8.9762 -1.2474 H 0 0 0 0 0 0 3.2250 8.3985 3.3795 H 0 0 0 0 0 0 3.9260 8.2364 1.9324 H 0 0 0 0 0 0 -0.9640 11.3954 2.9911 H 0 0 0 0 0 0 0.2297 11.2957 4.1447 H 0 0 0 0 0 0 2.0342 7.2498 -0.8030 O 0 5 0 0 0 0 2.2726 7.2046 4.0313 O 0 5 0 0 0 0 2.5701 9.7142 0.7602 N 0 3 0 0 0 0 3.0818 8.9831 0.2259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 2 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03928497 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -248.59 > 0.000120701 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > ZINC03928497-117 $$$$ ZINC03928497 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.2002 6.6283 0.1984 C 0 0 0 0 0 0 -2.9720 7.7013 -0.2811 C 0 0 0 0 0 0 -3.8240 8.4048 0.6012 C 0 0 0 0 0 0 -4.0591 7.8972 1.8935 C 0 0 0 0 0 0 -3.3042 6.8061 2.3660 C 0 0 0 0 0 0 -2.3095 6.2304 1.5485 C 0 0 0 0 0 0 -1.3007 5.3030 2.1521 C 0 0 0 0 0 0 -1.6189 4.4398 2.9714 O 0 0 0 0 0 0 -0.0465 5.6221 1.8297 N 0 0 0 0 0 0 1.0842 5.5417 2.7408 C 0 0 1 0 0 0 0.8760 4.8917 3.5921 H 0 0 0 0 0 0 2.3570 5.0458 1.9837 C 0 0 0 0 0 0 2.4540 5.2540 0.4446 C 0 0 0 0 0 0 2.7811 6.6824 0.0249 C 0 0 0 0 0 0 3.7683 7.2446 0.5575 O 0 0 0 0 0 0 1.2885 6.9729 3.2917 C 0 0 0 0 0 0 0.5272 7.8899 2.8986 O 0 0 0 0 0 0 -4.2832 9.6669 0.3066 O 0 0 0 0 0 0 -3.2660 10.5685 -0.1508 C 0 0 0 0 0 0 -2.0425 10.6622 0.8127 C 0 0 0 0 0 0 -0.7185 11.1292 0.1672 C 0 0 2 0 0 0 -0.7469 12.1971 -0.0507 H 0 0 0 0 0 0 -0.3423 10.3278 -1.1184 C 0 0 0 0 0 0 1.0621 9.9471 -1.0086 N 0 0 0 0 0 0 1.4476 10.1780 0.2402 C 0 0 0 0 0 0 0.5125 10.8410 0.9981 C 0 0 0 0 0 0 0.8173 10.9931 2.3561 C 0 0 0 0 0 0 1.9659 10.5315 2.8700 N 0 0 0 0 0 0 2.7219 9.7561 2.0779 C 0 0 0 0 0 0 3.6731 8.9519 2.6282 N 0 0 0 0 0 0 -0.0069 11.6065 3.2147 N 0 0 0 0 0 0 -1.4550 6.1773 -0.4431 H 0 0 0 0 0 0 -2.8069 8.0488 -1.2890 H 0 0 0 0 0 0 -4.7214 8.4195 2.5669 H 0 0 0 0 0 0 -3.3958 6.4893 3.3951 H 0 0 0 0 0 0 0.0254 6.4705 1.2819 H 0 0 0 0 0 0 2.4145 3.9715 2.1509 H 0 0 0 0 0 0 3.2579 5.4364 2.4598 H 0 0 0 0 0 0 3.2629 4.6352 0.0590 H 0 0 0 0 0 0 1.5547 4.9139 -0.0675 H 0 0 0 0 0 0 -2.9767 10.2843 -1.1612 H 0 0 0 0 0 0 -3.7125 11.5574 -0.2546 H 0 0 0 0 0 0 -2.3077 11.2976 1.6563 H 0 0 0 0 0 0 -1.8178 9.6898 1.2507 H 0 0 0 0 0 0 -0.9023 9.3951 -1.1831 H 0 0 0 0 0 0 -0.5306 10.8978 -2.0286 H 0 0 0 0 0 0 1.3206 8.9762 -1.2474 H 0 0 0 0 0 0 3.2250 8.3985 3.3795 H 0 0 0 0 0 0 3.9260 8.2364 1.9324 H 0 0 0 0 0 0 -0.9640 11.3954 2.9911 H 0 0 0 0 0 0 0.2297 11.2957 4.1447 H 0 0 0 0 0 0 2.0342 7.2498 -0.8030 O 0 5 0 0 0 0 2.2726 7.2046 4.0313 O 0 5 0 0 0 0 2.5701 9.7142 0.7602 N 0 3 0 0 0 0 3.0818 8.9831 0.2259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 2 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03928497 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -248.59 > 0.000120701 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > ZINC03928497-118 $$$$ ZINC03942376 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -6.0797 1.0362 -0.2092 C 0 0 0 0 0 0 -4.7176 0.6740 -0.0640 C 0 0 0 0 0 0 -4.3870 -0.6560 0.3018 C 0 0 0 0 0 0 -5.4076 -1.5989 0.5158 C 0 0 0 0 0 0 -6.7511 -1.2278 0.3689 C 0 0 0 0 0 0 -7.0947 0.0836 0.0078 C 0 0 0 0 0 0 -8.4188 0.3968 -0.1228 O 0 0 0 0 0 0 -7.7442 -2.1343 0.5742 O 0 0 0 0 0 0 -5.1382 -2.8835 0.8671 O 0 0 0 0 0 0 -3.6670 1.7011 -0.2999 C 0 0 0 0 0 0 -3.9131 2.8633 -0.6243 O 0 0 0 0 0 0 -2.4226 1.2295 -0.1239 O 0 0 0 0 0 0 -1.3135 2.0935 -0.3160 C 0 0 0 0 0 0 -0.0040 1.3679 -0.0854 C 0 0 0 0 0 0 0.2193 0.1057 -0.4989 C 0 0 0 0 0 0 1.4949 -0.6844 -0.2945 C 0 0 0 0 0 0 1.2283 -1.8203 0.5289 O 0 0 0 0 0 0 2.3477 -2.6408 0.7629 C 0 0 1 0 0 0 3.1342 -1.9948 1.1815 H 0 0 0 0 0 0 1.9378 -3.7559 1.7360 C 0 0 1 0 0 0 1.1464 -4.3468 1.2706 H 0 0 0 0 0 0 3.1539 -4.6375 2.0323 C 0 0 2 0 0 0 3.9110 -4.0394 2.5440 H 0 0 0 0 0 0 3.7313 -5.1685 0.7175 C 0 0 1 0 0 0 2.9835 -5.7967 0.2300 H 0 0 0 0 0 0 4.0730 -3.9839 -0.2172 C 0 0 2 0 0 0 4.8309 -3.3489 0.2460 H 0 0 0 0 0 0 2.8685 -3.2189 -0.4117 O 0 0 0 0 0 0 4.5690 -4.4187 -1.6046 C 0 0 0 0 0 0 4.8834 -3.2923 -2.4240 O 0 0 0 0 0 0 4.8627 -5.9744 1.0124 O 0 0 0 0 0 0 2.7814 -5.7171 2.8827 O 0 0 0 0 0 0 1.4373 -3.1736 2.9336 O 0 0 0 0 0 0 0.9987 2.0968 0.6160 C 0 0 0 0 0 0 1.8306 2.6747 1.1731 N 0 0 0 0 0 0 -6.3371 2.0485 -0.4877 H 0 0 0 0 0 0 -3.3597 -0.9687 0.4221 H 0 0 0 0 0 0 -8.5668 1.2992 -0.3645 H 0 0 0 0 0 0 -8.5506 -1.6549 0.4187 H 0 0 0 0 0 0 -5.9835 -3.3113 0.9517 H 0 0 0 0 0 0 -1.3823 2.9401 0.3693 H 0 0 0 0 0 0 -1.3223 2.4920 -1.3315 H 0 0 0 0 0 0 -0.5644 -0.4225 -1.0224 H 0 0 0 0 0 0 1.8609 -1.0142 -1.2682 H 0 0 0 0 0 0 2.2776 -0.0771 0.1614 H 0 0 0 0 0 0 5.4590 -5.0415 -1.5011 H 0 0 0 0 0 0 3.8115 -5.0257 -2.1019 H 0 0 0 0 0 0 5.1737 -3.6104 -3.2898 H 0 0 0 0 0 0 4.5792 -6.5550 1.7401 H 0 0 0 0 0 0 2.2962 -5.3116 3.6213 H 0 0 0 0 0 0 0.7248 -2.5711 2.6652 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 33 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 34 35 3 0 0 0 M END > ZINC03942376 > 18_R_28_17_20_19 > 20_R_33_18_22_21 > 22_S_32_20_24_23 > 24_R_31_22_26_25 > 26_R_28_24_29_27 > -23.9043 > 6.27143e-05 > 1 > 18_R_28_17_20_19 > 20_R_33_18_22_21 > 22_S_32_20_24_23 > 24_R_31_22_26_25 > 26_R_28_24_29_27 > 18_R_28_17_20_19 > 20_R_33_18_22_21 > 22_S_32_20_24_23 > 24_R_31_22_26_25 > 26_R_28_24_29_27 > ZINC03942376-119 $$$$ ZINC03943582 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.4815 6.8971 -0.0172 C 0 0 0 0 0 0 3.1373 6.5692 -0.3654 C 0 0 0 0 0 0 2.6230 5.5392 0.3762 C 0 0 0 0 0 0 3.8160 4.9122 1.4913 S 0 0 0 0 0 0 4.9878 6.1043 0.9820 C 0 0 0 0 0 0 6.3390 6.1702 1.6130 C 0 0 0 0 0 0 6.2835 6.5215 3.1077 C 0 0 0 0 0 0 7.6625 6.7066 3.7110 C 0 0 0 0 0 0 8.1468 7.9864 4.0480 C 0 0 0 0 0 0 9.3642 8.1833 4.5839 N 0 0 0 0 0 0 10.1243 7.0840 4.7994 C 0 0 0 0 0 0 9.6161 5.7897 4.4470 C 0 0 0 0 0 0 8.3915 5.5955 3.9051 N 0 0 0 0 0 0 10.5002 4.7271 4.7174 C 0 0 0 0 0 0 11.7085 4.8643 5.2651 N 0 0 0 0 0 0 12.0462 6.1223 5.5376 C 0 0 0 0 0 0 11.3454 7.2332 5.3421 N 0 0 0 0 0 0 13.2451 6.2920 6.0795 N 0 0 0 0 0 0 10.1439 3.4680 4.4256 N 0 0 0 0 0 0 1.2832 4.9156 0.3334 C 0 0 0 0 0 0 0.5604 5.0974 -0.6472 O 0 0 0 0 0 0 0.9067 4.2509 1.4264 N 0 0 0 0 0 0 -0.4055 3.7526 1.7954 C 0 0 1 0 0 0 -1.1782 4.2378 1.1976 H 0 0 0 0 0 0 -0.4815 2.2151 1.6105 C 0 0 0 0 0 0 -0.3477 1.7377 0.1438 C 0 0 0 0 0 0 -0.4943 0.2240 -0.0305 C 0 0 0 0 0 0 0.2033 -0.5209 0.6939 O 0 0 0 0 0 0 -0.5772 4.2109 3.2577 C 0 0 0 0 0 0 0.4755 4.3948 3.9242 O 0 0 0 0 0 0 5.0167 7.6971 -0.5057 H 0 0 0 0 0 0 2.5783 7.0898 -1.1287 H 0 0 0 0 0 0 6.8447 5.2125 1.4822 H 0 0 0 0 0 0 6.9464 6.9081 1.0886 H 0 0 0 0 0 0 5.7027 7.4336 3.2500 H 0 0 0 0 0 0 5.7591 5.7394 3.6591 H 0 0 0 0 0 0 7.5485 8.8711 3.8863 H 0 0 0 0 0 0 13.5648 7.2139 6.3254 H 0 0 0 0 0 0 13.8346 5.4987 6.2690 H 0 0 0 0 0 0 10.6377 2.6975 4.8428 H 0 0 0 0 0 0 9.1763 3.3225 4.1658 H 0 0 0 0 0 0 1.4544 4.3177 2.2802 H 0 0 0 0 0 0 -1.4348 1.8633 2.0063 H 0 0 0 0 0 0 0.2841 1.7340 2.2205 H 0 0 0 0 0 0 0.6251 2.0185 -0.2556 H 0 0 0 0 0 0 -1.0940 2.2357 -0.4742 H 0 0 0 0 0 0 -1.2774 -0.1775 -0.9210 O 0 5 0 0 0 0 -1.7323 4.4439 3.6743 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC03943582 > 23_S_22_29_25_24 > -54.3165 > 9.9741e-05 > 1 > 23_S_22_29_25_24 > 23_S_22_29_25_24 > ZINC03943582-120 $$$$ ZINC03943582 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.9734 8.4304 0.6343 C 0 0 0 0 0 0 2.8186 7.7625 1.1461 C 0 0 0 0 0 0 2.9755 6.4050 1.2477 C 0 0 0 0 0 0 4.5353 5.9145 0.6262 S 0 0 0 0 0 0 5.0033 7.5752 0.3318 C 0 0 0 0 0 0 6.3717 7.9096 -0.1850 C 0 0 0 0 0 0 7.4336 8.2826 0.8795 C 0 0 0 0 0 0 7.4807 7.3586 2.0858 C 0 0 0 0 0 0 7.3362 7.8448 3.4023 C 0 0 0 0 0 0 7.3101 7.0376 4.4771 N 0 0 0 0 0 0 7.2941 5.7043 4.2359 C 0 0 0 0 0 0 7.4973 5.2360 2.8916 C 0 0 0 0 0 0 7.6662 6.0562 1.8274 N 0 0 0 0 0 0 7.4192 3.8386 2.7516 C 0 0 0 0 0 0 7.1463 2.9986 3.7397 N 0 3 0 0 0 0 6.8486 3.5814 4.9000 C 0 0 0 0 0 0 6.1787 2.8275 5.7712 N 0 0 0 0 0 0 7.5581 3.2813 1.5363 N 0 0 0 0 0 0 2.0665 5.3760 1.8071 C 0 0 0 0 0 0 0.8714 5.6252 1.9709 O 0 0 0 0 0 0 2.6443 4.2509 2.2392 N 0 0 0 0 0 0 2.4174 3.6953 3.5685 C 0 0 1 0 0 0 1.5176 4.0962 4.0379 H 0 0 0 0 0 0 2.3735 2.1367 3.5344 C 0 0 0 0 0 0 3.2622 1.3631 2.5184 C 0 0 0 0 0 0 4.7430 1.2542 2.8771 C 0 0 0 0 0 0 5.5769 1.3751 1.9531 O 0 0 0 0 0 0 3.6379 4.1762 4.3793 C 0 0 0 0 0 0 4.5687 4.7363 3.7503 O 0 0 0 0 0 0 4.0090 9.5039 0.5262 H 0 0 0 0 0 0 1.9271 8.2847 1.4600 H 0 0 0 0 0 0 6.7409 7.0410 -0.7319 H 0 0 0 0 0 0 6.3012 8.7072 -0.9243 H 0 0 0 0 0 0 8.4230 8.3222 0.4237 H 0 0 0 0 0 0 7.2214 9.2897 1.2384 H 0 0 0 0 0 0 7.2220 8.8990 3.6032 H 0 0 0 0 0 0 5.3229 3.3621 5.9881 H 0 0 0 0 0 0 5.7750 2.0358 5.2370 H 0 0 0 0 0 0 6.9007 2.4841 1.4722 H 0 0 0 0 0 0 7.3678 3.9684 0.8234 H 0 0 0 0 0 0 3.6551 4.2851 2.1369 H 0 0 0 0 0 0 1.3429 1.8618 3.3165 H 0 0 0 0 0 0 2.5527 1.7479 4.5385 H 0 0 0 0 0 0 3.1632 1.7807 1.5171 H 0 0 0 0 0 0 2.8984 0.3392 2.4483 H 0 0 0 0 0 0 5.0834 1.0980 4.0752 O 0 5 0 0 0 0 3.7289 3.9113 5.5988 O 0 5 0 0 0 0 7.1006 4.8519 5.2586 N 0 0 0 0 0 0 6.9159 2.0221 3.5449 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 48 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 49 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 M CHG 3 15 1 46 -1 47 -1 M END > ZINC03943582 > 22_S_21_28_24_23 > -190.701 > 0.000119032 > 1 > 22_S_21_28_24_23 > 22_S_21_28_24_23 > ZINC03943582-121 $$$$ ZINC03943582 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 3.6957 8.5086 0.4846 C 0 0 0 0 0 0 2.6002 7.8495 1.1238 C 0 0 0 0 0 0 2.7853 6.4989 1.2663 C 0 0 0 0 0 0 4.2911 6.0027 0.5224 S 0 0 0 0 0 0 4.7112 7.6536 0.1360 C 0 0 0 0 0 0 6.0437 7.9780 -0.4694 C 0 0 0 0 0 0 7.1386 8.3925 0.5403 C 0 0 0 0 0 0 7.2258 7.4944 1.7634 C 0 0 0 0 0 0 6.7159 7.9102 3.0099 C 0 0 0 0 0 0 6.6913 7.1101 4.0880 N 0 0 0 0 0 0 7.0847 5.8242 3.9051 C 0 0 0 0 0 0 7.6557 5.4398 2.6437 C 0 0 0 0 0 0 7.7676 6.2785 1.5834 N 0 0 0 0 0 0 8.0458 4.0890 2.5900 C 0 0 0 0 0 0 7.8531 3.2028 3.5595 N 0 0 0 0 0 0 7.1531 3.6719 4.6042 C 0 0 0 0 0 0 6.6102 2.7697 5.4187 N 0 0 0 0 0 0 8.6411 3.6033 1.4940 N 0 0 0 0 0 0 1.9495 5.4859 1.9592 C 0 0 0 0 0 0 0.8276 5.7854 2.3680 O 0 0 0 0 0 0 2.5248 4.3039 2.2010 N 0 0 0 0 0 0 2.5319 3.6339 3.4963 C 0 0 1 0 0 0 1.7560 4.0263 4.1557 H 0 0 0 0 0 0 2.3599 2.1007 3.2714 C 0 0 0 0 0 0 3.5841 1.2456 2.8255 C 0 0 0 0 0 0 4.4078 0.6386 3.9652 C 0 0 0 0 0 0 3.8096 -0.0394 4.8236 O 0 0 0 0 0 0 3.9268 4.0057 4.0320 C 0 0 0 0 0 0 4.7956 4.3420 3.1880 O 0 0 0 0 0 0 3.7071 9.5776 0.3337 H 0 0 0 0 0 0 1.7324 8.3746 1.4949 H 0 0 0 0 0 0 6.3957 7.0929 -1.0013 H 0 0 0 0 0 0 5.9300 8.7508 -1.2294 H 0 0 0 0 0 0 8.1103 8.4259 0.0469 H 0 0 0 0 0 0 6.9363 9.4080 0.8812 H 0 0 0 0 0 0 6.2883 8.8929 3.1415 H 0 0 0 0 0 0 5.6574 3.1072 5.6190 H 0 0 0 0 0 0 6.4002 1.9056 4.8730 H 0 0 0 0 0 0 8.4542 2.6189 1.3696 H 0 0 0 0 0 0 8.4376 4.1728 0.6856 H 0 0 0 0 0 0 3.5031 4.2861 1.9160 H 0 0 0 0 0 0 1.5499 1.9434 2.5606 H 0 0 0 0 0 0 1.9847 1.6820 4.2064 H 0 0 0 0 0 0 4.2330 1.8107 2.1566 H 0 0 0 0 0 0 3.2232 0.3980 2.2450 H 0 0 0 0 0 0 5.6422 0.8556 3.9758 O 0 5 0 0 0 0 4.1853 3.9763 5.2569 O 0 5 0 0 0 0 6.9330 4.9566 4.9130 N 0 3 0 0 0 0 6.4127 5.2259 5.7401 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 48 2 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 48 49 1 0 0 0 M CHG 3 46 -1 47 -1 48 1 M END > ZINC03943582 > 22_S_21_28_24_23 > -192.246 > 0.000125255 > 1 > 22_S_21_28_24_23 > 22_S_21_28_24_23 > ZINC03943582-122 $$$$ ZINC03943587 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.8126 6.4919 -2.0816 C 0 0 0 0 0 0 0.4886 7.8611 -2.0117 C 0 0 0 0 0 0 0.4215 8.4647 -0.7432 C 0 0 0 0 0 0 0.6581 7.8024 0.4034 N 0 0 0 0 0 0 0.9614 6.4836 0.3285 C 0 0 0 0 0 0 1.0371 5.7796 -0.8904 C 0 0 0 0 0 0 1.3903 4.3222 -0.9407 C 0 0 0 0 0 0 2.0179 3.8770 -1.9025 O 0 0 0 0 0 0 0.9037 3.5737 0.0486 N 0 0 0 0 0 0 0.8672 2.1268 0.1538 C 0 0 1 0 0 0 1.0194 1.6675 -0.8239 H 0 0 0 0 0 0 1.9426 1.6197 1.1478 C 0 0 0 0 0 0 3.4007 1.8733 0.6940 C 0 0 0 0 0 0 4.4516 1.3054 1.6502 C 0 0 0 0 0 0 4.3719 1.6178 2.8591 O 0 0 0 0 0 0 -0.5790 1.8324 0.5942 C 0 0 0 0 0 0 -1.1772 2.7462 1.2205 O 0 0 0 0 0 0 0.0402 9.9211 -0.5951 C 0 0 0 0 0 0 -1.3829 10.0731 -0.0416 C 0 0 0 0 0 0 -1.8303 11.5198 0.0117 C 0 0 0 0 0 0 -2.7885 12.0231 -0.8910 C 0 0 0 0 0 0 -3.2053 13.3012 -0.8674 N 0 0 0 0 0 0 -2.6643 14.1063 0.0768 C 0 0 0 0 0 0 -1.6882 13.5769 0.9851 C 0 0 0 0 0 0 -1.2699 12.2901 0.9583 N 0 0 0 0 0 0 -1.1989 14.5117 1.9182 C 0 0 0 0 0 0 -1.5894 15.7844 1.9959 N 0 0 0 0 0 0 -2.4991 16.1340 1.0895 C 0 0 0 0 0 0 -3.0574 15.3902 0.1417 N 0 0 0 0 0 0 -2.9053 17.3958 1.1382 N 0 0 0 0 0 0 -0.2761 14.1409 2.8173 N 0 0 0 0 0 0 0.8756 5.9918 -3.0375 H 0 0 0 0 0 0 0.2966 8.4186 -2.9151 H 0 0 0 0 0 0 1.1466 5.9892 1.2714 H 0 0 0 0 0 0 0.1872 3.9282 0.6780 H 0 0 0 0 0 0 1.7818 2.0719 2.1274 H 0 0 0 0 0 0 1.8043 0.5478 1.2941 H 0 0 0 0 0 0 3.5585 1.4441 -0.2950 H 0 0 0 0 0 0 3.5875 2.9418 0.6042 H 0 0 0 0 0 0 0.7566 10.4090 0.0671 H 0 0 0 0 0 0 0.1232 10.4153 -1.5628 H 0 0 0 0 0 0 -2.0777 9.4997 -0.6562 H 0 0 0 0 0 0 -1.4375 9.6430 0.9598 H 0 0 0 0 0 0 -3.2319 11.3917 -1.6472 H 0 0 0 0 0 0 -3.5842 17.7359 0.4776 H 0 0 0 0 0 0 -2.5207 18.0293 1.8190 H 0 0 0 0 0 0 -0.0798 14.7200 3.6159 H 0 0 0 0 0 0 -0.0631 13.1533 2.8776 H 0 0 0 0 0 0 5.3539 0.5941 1.1533 O 0 5 0 0 0 0 -1.0974 0.7522 0.2403 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC03943587 > 10_S_9_16_12_11 > -94.8104 > 5.53457e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC03943587-123 $$$$ ZINC03943587 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.5787 6.6865 -2.3746 C 0 0 0 0 0 0 -0.6503 7.7580 -3.2842 C 0 0 0 0 0 0 0.2400 8.8326 -3.1157 C 0 0 0 0 0 0 1.2008 8.8550 -2.1705 N 0 0 0 0 0 0 1.2545 7.8259 -1.2901 C 0 0 0 0 0 0 0.3625 6.7345 -1.3304 C 0 0 0 0 0 0 0.4083 5.6241 -0.3240 C 0 0 0 0 0 0 0.1641 4.4721 -0.6837 O 0 0 0 0 0 0 0.6441 5.9711 0.9452 N 0 0 0 0 0 0 0.4333 5.1004 2.1017 C 0 0 1 0 0 0 0.6236 4.0628 1.8222 H 0 0 0 0 0 0 1.3697 5.4962 3.2859 C 0 0 0 0 0 0 2.5093 6.5079 3.0035 C 0 0 0 0 0 0 1.9920 7.9380 3.0080 C 0 0 0 0 0 0 1.5924 8.4394 1.9347 O 0 0 0 0 0 0 -1.0324 5.2160 2.5646 C 0 0 0 0 0 0 -1.5791 6.3442 2.4927 O 0 0 0 0 0 0 0.0548 10.1138 -3.9094 C 0 0 0 0 0 0 -1.0381 11.0382 -3.3198 C 0 0 0 0 0 0 -0.9455 11.1999 -1.8109 C 0 0 0 0 0 0 -0.2177 12.2536 -1.2244 C 0 0 0 0 0 0 -0.0071 12.3360 0.1005 N 0 0 0 0 0 0 -0.4459 11.2998 0.8528 C 0 0 0 0 0 0 -1.2024 10.2468 0.2431 C 0 0 0 0 0 0 -1.5109 10.2311 -1.0737 N 0 0 0 0 0 0 -1.5687 9.2057 1.1214 C 0 0 0 0 0 0 -1.2458 9.1593 2.4113 N 0 3 0 0 0 0 -0.5147 10.1929 2.8367 C 0 0 0 0 0 0 -0.0901 10.1785 4.0952 N 0 0 0 0 0 0 -2.3045 8.1834 0.6595 N 0 0 0 0 0 0 -1.2691 5.8584 -2.4513 H 0 0 0 0 0 0 -1.4140 7.7732 -4.0463 H 0 0 0 0 0 0 2.0271 7.8884 -0.5387 H 0 0 0 0 0 0 0.8246 6.9439 1.1923 H 0 0 0 0 0 0 0.7841 5.8748 4.1275 H 0 0 0 0 0 0 1.8133 4.5782 3.6687 H 0 0 0 0 0 0 3.2598 6.4341 3.7898 H 0 0 0 0 0 0 3.0232 6.2898 2.0677 H 0 0 0 0 0 0 1.0082 10.6437 -3.9145 H 0 0 0 0 0 0 -0.1670 9.8734 -4.9488 H 0 0 0 0 0 0 -1.0108 12.0141 -3.8034 H 0 0 0 0 0 0 -2.0171 10.6123 -3.5429 H 0 0 0 0 0 0 0.2359 13.0264 -1.8262 H 0 0 0 0 0 0 0.5418 10.9460 4.2222 H 0 0 0 0 0 0 0.5416 9.3504 4.1832 H 0 0 0 0 0 0 -2.1646 7.3385 1.2503 H 0 0 0 0 0 0 -2.1553 8.0020 -0.3206 H 0 0 0 0 0 0 1.8606 8.5181 4.1080 O 0 5 0 0 0 0 -1.5818 4.1928 3.0185 O 0 5 0 0 0 0 -0.1844 11.3055 2.1684 N 0 0 0 0 0 0 -1.4599 8.3318 2.9721 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 50 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M CHG 3 27 1 48 -1 49 -1 M END > ZINC03943587 > 10_S_9_16_12_11 > -224.22 > 0.00015954 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC03943587-124 $$$$ ZINC03943587 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.0265 7.1538 -2.8071 C 0 0 0 0 0 0 0.1754 8.3513 -3.5186 C 0 0 0 0 0 0 1.1745 9.2345 -3.0690 C 0 0 0 0 0 0 2.0053 8.9497 -2.0507 N 0 0 0 0 0 0 1.7954 7.8021 -1.3633 C 0 0 0 0 0 0 0.7642 6.8913 -1.6748 C 0 0 0 0 0 0 0.4520 5.7058 -0.8085 C 0 0 0 0 0 0 -0.0908 4.7082 -1.2825 O 0 0 0 0 0 0 0.6174 5.9100 0.5004 N 0 0 0 0 0 0 -0.3933 5.5783 1.4945 C 0 0 1 0 0 0 -1.0446 4.7562 1.1934 H 0 0 0 0 0 0 0.2873 5.3227 2.8566 C 0 0 0 0 0 0 1.1720 4.0593 2.9080 C 0 0 0 0 0 0 1.8259 3.8288 4.2727 C 0 0 0 0 0 0 2.5380 2.8085 4.3831 O 0 0 0 0 0 0 -1.1802 6.8945 1.6365 C 0 0 0 0 0 0 -0.5949 7.9653 1.3378 O 0 0 0 0 0 0 1.2946 10.6274 -3.6616 C 0 0 0 0 0 0 0.8982 11.7665 -2.6874 C 0 0 0 0 0 0 -0.1499 11.4017 -1.6396 C 0 0 0 0 0 0 -1.3924 10.8335 -1.9897 C 0 0 0 0 0 0 -2.2626 10.3682 -1.0763 N 0 0 0 0 0 0 -1.8814 10.4292 0.2240 C 0 0 0 0 0 0 -0.6526 11.0865 0.5648 C 0 0 0 0 0 0 0.2038 11.5867 -0.3566 N 0 0 0 0 0 0 -0.3992 11.1497 1.9483 C 0 0 0 0 0 0 -1.1831 10.6296 2.8914 N 0 0 0 0 0 0 -2.2209 9.9341 2.4093 C 0 0 0 0 0 0 -2.8325 9.1575 3.2995 N 0 0 0 0 0 0 0.6906 11.7805 2.4011 N 0 0 0 0 0 0 -0.8211 6.4783 -3.0907 H 0 0 0 0 0 0 -0.4678 8.5954 -4.3501 H 0 0 0 0 0 0 2.4444 7.6403 -0.5148 H 0 0 0 0 0 0 0.9444 6.8377 0.7354 H 0 0 0 0 0 0 0.8870 6.1870 3.1488 H 0 0 0 0 0 0 -0.4825 5.2282 3.6246 H 0 0 0 0 0 0 0.5816 3.1774 2.6639 H 0 0 0 0 0 0 1.9675 4.1228 2.1669 H 0 0 0 0 0 0 2.3066 10.7814 -4.0370 H 0 0 0 0 0 0 0.6420 10.6722 -4.5332 H 0 0 0 0 0 0 1.8018 12.0542 -2.1474 H 0 0 0 0 0 0 0.5845 12.6527 -3.2378 H 0 0 0 0 0 0 -1.6710 10.6928 -3.0234 H 0 0 0 0 0 0 -2.8299 8.2087 2.8634 H 0 0 0 0 0 0 -2.2493 9.0745 4.1148 H 0 0 0 0 0 0 1.0622 11.4027 3.2591 H 0 0 0 0 0 0 1.3816 11.8913 1.6699 H 0 0 0 0 0 0 1.6143 4.6629 5.1821 O 0 5 0 0 0 0 -2.3544 6.9147 2.0740 O 0 5 0 0 0 0 -2.6887 9.9062 1.1557 N 0 3 0 0 0 0 -3.5014 9.3630 0.8887 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 2 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 50 51 1 0 0 0 M CHG 3 48 -1 49 -1 50 1 M END > ZINC03943587 > 10_S_9_16_12_11 > -206.882 > 0.000123363 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC03943587-125 $$$$ ZINC03963290 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.6191 -0.2540 5.8741 C 0 0 0 0 0 0 0.0252 0.4470 4.8269 C 0 0 0 0 0 0 1.4391 0.5396 4.8137 C 0 0 0 0 0 0 2.1897 -0.0895 5.8222 C 0 0 0 0 0 0 1.5421 -0.7941 6.8466 C 0 0 0 0 0 0 0.1418 -0.8770 6.8827 C 0 0 0 0 0 0 -0.4440 -1.5663 7.9071 O 0 0 0 0 0 0 2.2616 -1.4038 7.8266 O 0 0 0 0 0 0 3.5470 -0.0379 5.8446 O 0 0 0 0 0 0 -0.8010 1.1177 3.7712 C 0 0 0 0 0 0 -1.9409 1.5075 4.0135 O 0 0 0 0 0 0 -0.2401 1.1923 2.5572 N 0 0 0 0 0 0 -0.8728 1.7636 1.3752 C 0 0 0 0 0 0 -0.2904 1.1102 0.1072 C 0 0 0 0 0 0 -0.8854 1.7306 -1.1668 C 0 0 0 0 0 0 -0.6735 3.2533 -1.1961 C 0 0 0 0 0 0 -1.2673 3.9088 0.0645 C 0 0 0 0 0 0 -0.6764 3.2932 1.3424 C 0 0 0 0 0 0 -1.3078 3.7660 -2.3585 O 0 0 0 0 0 0 -0.8125 4.8478 -2.9957 C 0 0 0 0 0 0 0.1863 5.4648 -2.6222 O 0 0 0 0 0 0 -1.6019 5.2258 -4.1995 C 0 0 0 0 0 0 -2.7441 4.4873 -4.6018 C 0 0 0 0 0 0 -3.4632 4.8755 -5.7460 C 0 0 0 0 0 0 -3.0543 5.9909 -6.4896 C 0 0 0 0 0 0 -1.9271 6.7320 -6.1049 C 0 0 0 0 0 0 -1.1993 6.3512 -4.9604 C 0 0 0 0 0 0 -1.5681 7.8117 -6.8623 O 0 0 0 0 0 0 -3.7444 6.3734 -7.5978 O 0 0 0 0 0 0 -4.5626 4.1990 -6.1703 O 0 0 0 0 0 0 -1.6989 -0.3050 5.8901 H 0 0 0 0 0 0 1.9585 1.0954 4.0471 H 0 0 0 0 0 0 -1.3892 -1.5413 7.8755 H 0 0 0 0 0 0 1.6112 -1.7996 8.3966 H 0 0 0 0 0 0 3.8108 -0.5233 6.6193 H 0 0 0 0 0 0 0.6819 0.7983 2.4575 H 0 0 0 0 0 0 -1.9439 1.5479 1.4083 H 0 0 0 0 0 0 -0.4862 0.0369 0.1143 H 0 0 0 0 0 0 0.7942 1.2286 0.0882 H 0 0 0 0 0 0 -0.4313 1.2756 -2.0477 H 0 0 0 0 0 0 -1.9519 1.5056 -1.2183 H 0 0 0 0 0 0 0.4004 3.4458 -1.2332 H 0 0 0 0 0 0 -1.0778 4.9828 0.0536 H 0 0 0 0 0 0 -2.3514 3.7861 0.0692 H 0 0 0 0 0 0 0.3856 3.5361 1.4012 H 0 0 0 0 0 0 -1.1462 3.7503 2.2149 H 0 0 0 0 0 0 -3.0801 3.6239 -4.0457 H 0 0 0 0 0 0 -0.3296 6.9173 -4.6578 H 0 0 0 0 0 0 -0.8008 8.2569 -6.5341 H 0 0 0 0 0 0 -3.2824 7.1391 -7.9209 H 0 0 0 0 0 0 -4.8611 4.6547 -6.9499 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03963290 > -68.0139 > 4.79423e-05 > 1 > ZINC03963290-126 $$$$ ZINC03975165 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.5895 -0.0616 -4.4240 C 0 0 0 0 0 0 -1.4440 -1.2123 -3.6270 C 0 0 0 0 0 0 -0.2148 -1.9102 -3.5832 C 0 0 0 0 0 0 0.8565 -1.4438 -4.3766 C 0 0 0 0 0 0 0.7273 -0.2887 -5.1833 C 0 0 0 0 0 0 -0.5074 0.3995 -5.1967 C 0 0 0 0 0 0 1.8632 0.1883 -5.9983 N 0 3 0 0 0 0 2.9092 -0.4522 -5.9629 O 0 0 0 0 0 0 1.7074 1.2001 -6.6743 O 0 5 0 0 0 0 -0.0195 -3.1423 -2.7695 C 0 0 0 0 0 0 -0.4453 -3.4388 -1.6034 N 0 0 0 0 0 0 -1.1227 -2.4022 -0.8925 N 0 0 0 0 0 0 -1.9630 -2.8944 -0.0478 C 0 0 0 0 0 0 -2.2716 -4.2016 0.2694 N 0 0 0 0 0 0 -1.7841 -5.0093 -0.0873 H 0 0 0 0 0 0 -3.1837 -4.2516 1.2458 C 0 0 0 0 0 0 -3.7656 -5.3372 1.8941 C 0 0 0 0 0 0 -4.6491 -5.1466 2.8760 N 0 0 0 0 0 0 -4.9341 -3.8796 3.1940 C 0 0 0 0 0 0 -4.4328 -2.7725 2.6410 N 0 0 0 0 0 0 -3.5537 -2.9715 1.6438 C 0 0 0 0 0 0 -2.7993 -2.1158 0.8217 N 0 0 0 0 0 0 -2.8381 -0.6351 0.8623 C 0 0 2 0 0 0 -2.1570 -0.2280 0.1138 H 0 0 0 0 0 0 -2.4845 -0.0923 2.2595 C 0 0 2 0 0 0 -2.2023 -0.8746 2.9665 H 0 0 0 0 0 0 -3.7554 0.6212 2.7128 C 0 0 2 0 0 0 -4.3795 -0.0481 3.3071 H 0 0 0 0 0 0 -4.4433 0.9630 1.3869 C 0 0 1 0 0 0 -3.9969 1.8584 0.9490 H 0 0 0 0 0 0 -4.1460 -0.1550 0.5612 O 0 0 0 0 0 0 -5.9666 1.0887 1.4924 C 0 0 0 0 0 0 -6.4666 1.4547 0.2233 O 0 0 0 0 0 0 -3.3802 1.7636 3.4556 O 0 0 0 0 0 0 -1.4121 0.8447 2.1656 O 0 0 0 0 0 0 -3.4692 -6.5936 1.5621 N 0 0 0 0 0 0 -2.5329 0.4655 -4.4432 H 0 0 0 0 0 0 -2.2863 -1.5625 -3.0467 H 0 0 0 0 0 0 1.7982 -1.9741 -4.3601 H 0 0 0 0 0 0 -0.6282 1.2845 -5.8057 H 0 0 0 0 0 0 0.5961 -3.8948 -3.2697 H 0 0 0 0 0 0 -5.6457 -3.7342 3.9926 H 0 0 0 0 0 0 -6.4160 0.1492 1.8173 H 0 0 0 0 0 0 -6.2375 1.8545 2.2207 H 0 0 0 0 0 0 -6.0884 0.8530 -0.4035 H 0 0 0 0 0 0 -2.4910 1.9369 3.1479 H 0 0 0 0 0 0 -0.6624 0.3949 1.7987 H 0 0 0 0 0 0 -3.0947 -6.7659 0.6448 H 0 0 0 0 0 0 -4.0704 -7.3089 1.9393 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 10 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 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 35 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 34 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 43 1 0 0 0 32 44 1 0 0 0 33 45 1 0 0 0 34 46 1 0 0 0 35 47 1 0 0 0 36 48 1 0 0 0 36 49 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03975165 > 23_S_31_22_25_24 > 25_S_35_23_27_26 > 27_S_34_25_29_28 > 29_S_31_27_32_30 > -70.1701 > 0.000121358 > 1 > 23_S_31_22_25_24 > 25_S_35_23_27_26 > 27_S_34_25_29_28 > 29_S_31_27_32_30 > 23_S_31_22_25_24 > 25_S_35_23_27_26 > 27_S_34_25_29_28 > 29_S_31_27_32_30 > ZINC03975165-127 $$$$ ZINC03981575 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -4.1791 0.2653 -0.6969 C 0 0 0 0 0 0 -4.5914 -1.0451 -0.3894 C 0 0 0 0 0 0 -3.6310 -2.0600 -0.1774 C 0 0 0 0 0 0 -2.2581 -1.7457 -0.2625 C 0 0 0 0 0 0 -1.8382 -0.4340 -0.5864 C 0 0 0 0 0 0 -2.8081 0.5688 -0.7930 C 0 0 0 0 0 0 -0.4744 -0.0553 -0.6775 N 0 0 0 0 0 0 0.6220 -0.8646 -0.9167 C 0 0 0 0 0 0 0.6360 -2.0783 -1.1116 O 0 0 0 0 0 0 1.7094 -0.0865 -0.9222 O 0 0 0 0 0 0 2.9771 -0.6780 -1.1513 C 0 0 0 0 0 0 4.0616 0.4047 -1.0806 C 0 0 0 0 0 0 5.4695 -0.1592 -1.3233 C 0 0 0 0 0 0 6.5606 0.9192 -1.2480 C 0 0 0 0 0 0 7.9636 0.3510 -1.4970 C 0 0 0 0 0 0 8.9152 1.3979 -1.4088 O 0 0 0 0 0 0 10.2063 1.1204 -1.6185 C 0 0 0 0 0 0 10.6426 0.0003 -1.8759 O 0 0 0 0 0 0 10.9195 2.2972 -1.4741 N 0 0 0 0 0 0 12.3185 2.4935 -1.6005 C 0 0 0 0 0 0 12.8756 3.6309 -0.9800 C 0 0 0 0 0 0 14.2537 3.8967 -1.0840 C 0 0 0 0 0 0 15.0865 3.0273 -1.8137 C 0 0 0 0 0 0 14.5422 1.8850 -2.4433 C 0 0 0 0 0 0 13.1575 1.6319 -2.3458 C 0 0 0 0 0 0 15.4079 0.9646 -3.2484 C 0 0 0 0 0 0 15.0116 0.4166 -4.2692 O 0 0 0 0 0 0 16.6165 0.7268 -2.7562 N 0 0 0 0 0 0 -4.0505 -3.4535 0.1793 C 0 0 0 0 0 0 -3.4142 -4.1510 0.9591 O 0 0 0 0 0 0 -5.1239 -3.9147 -0.4488 N 0 0 0 0 0 0 -4.9142 1.0416 -0.8518 H 0 0 0 0 0 0 -5.6461 -1.2598 -0.2966 H 0 0 0 0 0 0 -1.5404 -2.5304 -0.0681 H 0 0 0 0 0 0 -2.5083 1.5794 -1.0284 H 0 0 0 0 0 0 -0.2542 0.9251 -0.6213 H 0 0 0 0 0 0 3.1641 -1.4501 -0.4031 H 0 0 0 0 0 0 2.9857 -1.1608 -2.1298 H 0 0 0 0 0 0 3.8447 1.1789 -1.8176 H 0 0 0 0 0 0 4.0232 0.8872 -0.1030 H 0 0 0 0 0 0 5.6795 -0.9390 -0.5894 H 0 0 0 0 0 0 5.5031 -0.6415 -2.3015 H 0 0 0 0 0 0 6.3552 1.7007 -1.9807 H 0 0 0 0 0 0 6.5358 1.3981 -0.2682 H 0 0 0 0 0 0 8.1970 -0.4204 -0.7613 H 0 0 0 0 0 0 8.0148 -0.1113 -2.4842 H 0 0 0 0 0 0 10.3586 3.0825 -1.1884 H 0 0 0 0 0 0 12.2501 4.3085 -0.4176 H 0 0 0 0 0 0 14.6701 4.7732 -0.6093 H 0 0 0 0 0 0 16.1387 3.2548 -1.9046 H 0 0 0 0 0 0 12.7576 0.7687 -2.8592 H 0 0 0 0 0 0 16.8846 1.1340 -1.8771 H 0 0 0 0 0 0 17.2075 0.0835 -3.2559 H 0 0 0 0 0 0 -5.5805 -3.3434 -1.1385 H 0 0 0 0 0 0 -5.4083 -4.8608 -0.2571 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03981575 > -76.5159 > 9.96589e-05 > 1 > ZINC03981575-128 $$$$ ZINC03981588 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 4.2511 4.8533 2.4042 C 0 0 0 0 0 0 2.9707 4.0149 2.4807 C 0 0 0 0 0 0 2.6472 3.3145 1.1529 C 0 0 0 0 0 0 1.3677 2.4765 1.2284 C 0 0 0 0 0 0 1.0235 1.6705 -0.3755 S 0 0 0 0 0 0 2.1407 0.7736 -0.6996 O 0 0 0 0 0 0 0.6278 2.7016 -1.3452 O 0 0 0 0 0 0 -0.3361 0.6981 -0.0852 N 0 0 2 0 0 0 -1.5846 1.3753 0.2481 C 0 0 1 0 0 0 -1.4951 2.4466 0.0661 H 0 0 0 0 0 0 -2.7557 0.8090 -0.5777 C 0 0 0 0 0 0 -2.2817 0.5160 -1.9243 N 0 0 0 0 0 0 -2.9897 0.5497 -3.0522 C 0 0 0 0 0 0 -4.2084 0.7149 -3.0888 O 0 0 0 0 0 0 -2.1970 0.3039 -4.3048 C 0 0 0 0 0 0 -0.8531 0.7347 -4.4118 C 0 0 0 0 0 0 -0.1232 0.5056 -5.5944 C 0 0 0 0 0 0 -0.7298 -0.1465 -6.6867 C 0 0 0 0 0 0 -2.0743 -0.5615 -6.5923 C 0 0 0 0 0 0 -2.8043 -0.3324 -5.4091 C 0 0 0 0 0 0 0.0566 -0.3969 -7.9560 C 0 0 0 0 0 0 -0.5759 0.1810 -9.1265 N 0 0 0 0 0 0 -0.1566 0.1295 -10.3957 C 0 0 0 0 0 0 0.9878 -0.5782 -10.7816 C 0 0 0 0 0 0 1.3036 -0.5349 -12.1464 C 0 0 0 0 0 0 0.5553 0.1463 -13.0314 N 0 0 0 0 0 0 -0.4994 0.7624 -12.5373 C 0 0 0 0 0 0 -0.9007 0.8050 -11.2802 N 0 0 0 0 0 0 -1.2558 1.4485 -13.4313 N 0 0 0 0 0 0 -1.7800 1.1574 1.7467 C 0 0 0 0 0 0 -0.8660 0.5051 2.3110 O 0 0 0 0 0 0 5.1126 4.2336 2.1537 H 0 0 0 0 0 0 4.1660 5.6330 1.6467 H 0 0 0 0 0 0 4.4554 5.3376 3.3593 H 0 0 0 0 0 0 2.1363 4.6556 2.7697 H 0 0 0 0 0 0 3.0733 3.2703 3.2715 H 0 0 0 0 0 0 3.4776 2.6699 0.8607 H 0 0 0 0 0 0 2.5399 4.0543 0.3583 H 0 0 0 0 0 0 0.4997 3.0785 1.4923 H 0 0 0 0 0 0 1.4408 1.6862 1.9768 H 0 0 0 0 0 0 -0.2133 0.2602 0.8532 H 0 0 0 0 0 0 -3.1378 -0.1102 -0.1308 H 0 0 0 0 0 0 -3.5818 1.5222 -0.5899 H 0 0 0 0 0 0 -1.2864 0.3469 -1.9729 H 0 0 0 0 0 0 -0.3727 1.2502 -3.5903 H 0 0 0 0 0 0 0.9027 0.8391 -5.6545 H 0 0 0 0 0 0 -2.5485 -1.0579 -7.4266 H 0 0 0 0 0 0 -3.8358 -0.6487 -5.3412 H 0 0 0 0 0 0 1.0633 0.0112 -7.8555 H 0 0 0 0 0 0 0.1594 -1.4739 -8.0949 H 0 0 0 0 0 0 -1.3914 0.7507 -8.9554 H 0 0 0 0 0 0 1.6005 -1.1283 -10.0852 H 0 0 0 0 0 0 2.1700 -1.0507 -12.5331 H 0 0 0 0 0 0 -0.8251 1.6457 -14.3178 H 0 0 0 0 0 0 -1.8959 2.1205 -13.0433 H 0 0 0 0 0 0 -2.7798 1.6577 2.2919 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 30 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 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 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 27 28 1 0 0 0 27 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03981588 > 9_S_8_30_11_10 > -271.085 > 0.000124167 > 1 > 8_S_5_9_41 > 9_S_8_30_11_10 > 8_S_5_9_41 > 9_S_8_30_11_10 > ZINC03981588-129 $$$$ ZINC03981870 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.9886 0.9507 -4.8647 C 0 0 0 0 0 0 3.2259 0.1182 -5.9031 C 0 0 1 0 0 0 3.8191 0.0814 -6.8185 H 0 0 0 0 0 0 2.9195 -1.3143 -5.4358 C 0 0 2 0 0 0 3.8515 -1.8501 -5.2480 H 0 0 0 0 0 0 2.1056 -2.0590 -6.4955 C 0 0 2 0 0 0 2.7362 -2.2386 -7.3688 H 0 0 0 0 0 0 0.8500 -1.2740 -6.8989 C 0 0 1 0 0 0 0.1115 -1.3272 -6.0976 H 0 0 0 0 0 0 1.1753 0.2090 -7.2119 C 0 0 2 0 0 0 1.7902 0.2645 -8.1060 H 0 0 0 0 0 0 1.9987 0.7733 -6.1817 O 0 0 0 0 0 0 -0.1107 1.0356 -7.3574 C 0 0 0 0 0 0 -0.6098 1.4450 -8.6317 C 0 0 0 0 0 0 -0.0072 1.0589 -9.8570 C 0 0 0 0 0 0 -0.5156 1.5088 -11.0920 C 0 0 0 0 0 0 -1.6447 2.3497 -11.1444 C 0 0 0 0 0 0 -2.2672 2.7195 -9.9354 C 0 0 0 0 0 0 -1.7650 2.2699 -8.6953 C 0 0 0 0 0 0 -2.4325 2.6473 -7.5179 C 0 0 0 0 0 0 -1.9741 2.2005 -6.2692 C 0 0 0 0 0 0 -0.8172 1.3913 -6.1732 C 0 0 0 0 0 0 -0.3525 0.9086 -4.9621 O 0 0 0 0 0 0 -0.8532 1.4727 -3.7567 C 0 0 0 0 0 0 -0.0186 0.9298 -2.5902 C 0 0 0 0 0 0 -0.4764 1.4713 -1.2258 C 0 0 0 0 0 0 0.3688 0.9308 -0.0531 C 0 0 0 0 0 0 -0.0795 1.4655 1.3105 C 0 0 0 0 0 0 -1.0712 2.2262 1.3572 O 0 0 0 0 0 0 -2.1805 2.8355 -12.4651 C 0 0 0 0 0 0 -3.1920 3.5733 -12.4711 O 0 0 0 0 0 0 0.3660 -1.9704 -8.0271 O 0 0 0 0 0 0 1.7120 -3.2891 -5.9207 O 0 0 0 0 0 0 2.1784 -1.2771 -4.2290 O 0 0 0 0 0 0 4.9363 0.4814 -4.6017 H 0 0 0 0 0 0 4.2024 1.9471 -5.2511 H 0 0 0 0 0 0 3.4116 1.0741 -3.9475 H 0 0 0 0 0 0 0.8392 0.3958 -9.9004 H 0 0 0 0 0 0 -0.0466 1.2081 -12.0180 H 0 0 0 0 0 0 -3.1412 3.3536 -9.9812 H 0 0 0 0 0 0 -3.3139 3.2688 -7.5735 H 0 0 0 0 0 0 -2.5352 2.4918 -5.3955 H 0 0 0 0 0 0 -1.9009 1.2009 -3.6201 H 0 0 0 0 0 0 -0.7811 2.5614 -3.7847 H 0 0 0 0 0 0 1.0289 1.1886 -2.7469 H 0 0 0 0 0 0 -0.0733 -0.1591 -2.5819 H 0 0 0 0 0 0 -1.5235 1.2142 -1.0589 H 0 0 0 0 0 0 -0.4295 2.5613 -1.2253 H 0 0 0 0 0 0 0.3166 -0.1566 -0.0164 H 0 0 0 0 0 0 1.4167 1.1969 -0.1862 H 0 0 0 0 0 0 0.3325 -2.8802 -7.7606 H 0 0 0 0 0 0 1.5769 -3.0704 -5.0011 H 0 0 0 0 0 0 1.6183 -0.5064 -4.2818 H 0 0 0 0 0 0 0.5925 1.0925 2.2955 O 0 5 0 0 0 0 -1.5956 2.4890 -13.5167 O 0 5 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 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03981870 > 2_S_12_4_1_3 > 4_R_34_6_2_5 > 6_R_33_8_4_7 > 8_R_32_6_10_9 > 10_R_12_8_13_11 > 37.849 > 7.38363e-05 > 1 > 2_S_12_4_1_3 > 4_R_34_6_2_5 > 6_R_33_8_4_7 > 8_R_32_6_10_9 > 10_R_12_8_13_11 > 2_S_12_4_1_3 > 4_R_34_6_2_5 > 6_R_33_8_4_7 > 8_R_32_6_10_9 > 10_R_12_8_13_11 > ZINC03981870-130 $$$$ ZINC03992998 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.0509 0.3156 -7.8696 C 0 0 0 0 0 0 -8.4878 -0.0681 -6.4969 C 0 0 0 0 0 0 -7.2764 -1.0055 -6.5981 C 0 0 0 0 0 0 -6.7351 -1.4055 -5.2572 C 0 0 0 0 0 0 -5.8013 -0.8140 -4.4418 C 0 0 0 0 0 0 -5.6557 -1.6047 -3.2998 N 0 0 0 0 0 0 -6.4504 -2.6189 -3.3714 N 0 0 0 0 0 0 -7.1162 -2.5408 -4.5485 N 0 0 0 0 0 0 -8.0633 -3.5410 -4.8891 C 0 0 0 0 0 0 -7.9393 -4.9221 -4.5298 C 0 0 0 0 0 0 -8.9624 -5.6020 -4.9748 N 0 0 0 0 0 0 -9.7598 -4.6536 -5.6339 O 0 0 0 0 0 0 -9.1749 -3.3785 -5.5675 N 0 0 0 0 0 0 -6.9066 -5.5615 -3.8269 N 0 0 0 0 0 0 -5.0452 0.4566 -4.6815 C 0 0 0 0 0 0 -5.2812 1.2102 -5.6283 O 0 0 0 0 0 0 -4.0751 0.6769 -3.7868 N 0 0 0 0 0 0 -3.2362 1.7489 -3.7891 N 0 0 0 0 0 0 -2.2977 1.8145 -2.9011 C 0 0 0 0 0 0 -1.3287 2.8862 -2.7741 C 0 0 0 0 0 0 -1.1543 4.0621 -3.5271 C 0 0 0 0 0 0 -0.0955 4.9269 -3.1665 C 0 0 0 0 0 0 0.7558 4.6078 -2.0794 C 0 0 0 0 0 0 0.5650 3.4204 -1.3369 C 0 0 0 0 0 0 -0.4947 2.5716 -1.7097 C 0 0 0 0 0 0 -0.9009 1.3436 -1.1387 N 0 0 0 0 0 0 -1.9414 0.8354 -1.8308 C 0 0 0 0 0 0 -2.4856 -0.2647 -1.6762 O 0 0 0 0 0 0 -0.2493 0.7053 0.0065 C 0 0 0 0 0 0 -0.3799 1.5476 1.2709 C 0 0 0 0 0 0 -1.5340 1.8016 1.6757 O 0 0 0 0 0 0 -9.9045 0.9856 -7.7650 H 0 0 0 0 0 0 -8.2998 0.8271 -8.4725 H 0 0 0 0 0 0 -9.3838 -0.5648 -8.4200 H 0 0 0 0 0 0 -9.2731 -0.5392 -5.9050 H 0 0 0 0 0 0 -8.1999 0.8374 -5.9601 H 0 0 0 0 0 0 -6.4905 -0.5174 -7.1757 H 0 0 0 0 0 0 -7.5408 -1.8921 -7.1745 H 0 0 0 0 0 0 -6.1636 -5.0296 -3.3930 H 0 0 0 0 0 0 -6.9975 -6.5293 -3.5602 H 0 0 0 0 0 0 -3.9273 -0.0027 -3.0401 H 0 0 0 0 0 0 -1.8136 4.2921 -4.3512 H 0 0 0 0 0 0 0.0625 5.8414 -3.7188 H 0 0 0 0 0 0 1.5553 5.2793 -1.8023 H 0 0 0 0 0 0 1.2010 3.1798 -0.4946 H 0 0 0 0 0 0 -0.6819 -0.2740 0.2118 H 0 0 0 0 0 0 0.8047 0.5459 -0.2179 H 0 0 0 0 0 0 0.6840 1.9551 1.7855 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 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 46 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 48 1 0 0 0 M CHG 1 48 -1 M END > ZINC03992998 > 53.3687 > 0.000115958 > 1 > ZINC03992998-131 $$$$ ZINC04026073 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.6141 8.1227 5.0768 C 0 0 0 0 0 0 -2.3385 7.4460 5.4331 C 0 0 0 0 0 0 -1.5738 6.5170 4.7951 C 0 0 0 0 0 0 -0.4856 6.3043 5.6823 C 0 0 0 0 0 0 -0.5925 7.0464 6.7747 N 0 0 0 0 0 0 -1.7746 7.7817 6.6228 O 0 0 0 0 0 0 0.6799 5.3727 5.5016 C 0 0 0 0 0 0 0.3387 4.2407 4.6584 N 0 0 0 0 0 0 1.1898 3.5222 3.9010 C 0 0 0 0 0 0 2.4187 3.1260 4.4722 C 0 0 0 0 0 0 3.3358 2.3592 3.7367 C 0 0 0 0 0 0 3.0110 1.9534 2.4324 C 0 0 0 0 0 0 1.7844 2.3349 1.8469 C 0 0 0 0 0 0 0.8719 3.1710 2.5511 C 0 0 0 0 0 0 -0.3604 3.7235 1.8668 C 0 0 0 0 0 0 -1.4022 3.9031 2.5385 O 0 0 0 0 0 0 1.4303 1.6313 0.2212 S 0 0 0 0 0 0 0.0537 1.1160 0.1725 O 0 0 0 0 0 0 2.5387 0.7429 -0.1702 O 0 0 0 0 0 0 1.4992 2.9681 -0.8514 N 0 0 0 0 0 0 2.5810 3.7199 -1.1211 C 0 0 0 0 0 0 3.7168 3.1338 -1.7180 C 0 0 0 0 0 0 4.8531 3.9129 -2.0096 C 0 0 0 0 0 0 4.8714 5.2933 -1.7170 C 0 0 0 0 0 0 3.7285 5.8796 -1.1281 C 0 0 0 0 0 0 2.5878 5.1052 -0.8288 C 0 0 0 0 0 0 1.5074 5.7206 -0.2547 O 0 0 0 0 0 0 6.0894 6.1210 -2.0315 C 0 0 0 0 0 0 6.0814 7.3440 -1.7658 O 0 0 0 0 0 0 -4.3656 7.9551 5.8475 H 0 0 0 0 0 0 -3.4614 9.1963 4.9719 H 0 0 0 0 0 0 -4.0018 7.7396 4.1328 H 0 0 0 0 0 0 -1.7516 6.0490 3.8342 H 0 0 0 0 0 0 1.0193 5.0030 6.4691 H 0 0 0 0 0 0 1.5155 5.9130 5.0551 H 0 0 0 0 0 0 -0.5465 4.3590 4.1409 H 0 0 0 0 0 0 2.6629 3.4058 5.4857 H 0 0 0 0 0 0 4.2763 2.0655 4.1771 H 0 0 0 0 0 0 3.7021 1.3375 1.8766 H 0 0 0 0 0 0 0.7071 3.5409 -0.5268 H 0 0 0 0 0 0 3.7224 2.0822 -1.9600 H 0 0 0 0 0 0 5.7223 3.4605 -2.4642 H 0 0 0 0 0 0 3.7387 6.9364 -0.9052 H 0 0 0 0 0 0 0.8044 5.1367 0.0782 H 0 0 0 0 0 0 -0.2730 4.1245 0.6823 O 0 5 0 0 0 0 7.0807 5.5585 -2.5519 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 M CHG 2 45 -1 46 -1 M END > ZINC04026073 > -43.8591 > 7.88514e-05 > 1 > ZINC04026073-132 $$$$ ZINC04043084 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.6576 3.6720 -10.4223 C 0 0 0 0 0 0 -3.3502 3.4557 -9.1540 N 0 0 0 0 0 0 -4.7779 3.7656 -9.1894 C 0 0 0 0 0 0 -2.7212 3.0102 -8.0352 C 0 0 0 0 0 0 -1.4305 2.4344 -8.1071 C 0 0 0 0 0 0 -0.7773 1.9709 -6.9483 C 0 0 0 0 0 0 -1.3979 2.0722 -5.6864 C 0 0 0 0 0 0 -2.6855 2.6464 -5.6054 C 0 0 0 0 0 0 -3.3375 3.1083 -6.7653 C 0 0 0 0 0 0 -0.6925 1.5799 -4.4924 C 0 0 0 0 0 0 -1.2106 1.6426 -3.3179 N 0 0 0 0 0 0 -0.4786 1.1616 -2.2847 N 0 0 0 0 0 0 -0.8833 1.1909 -1.0061 C 0 0 0 0 0 0 -1.9672 1.6551 -0.6488 O 0 0 0 0 0 0 0.0758 0.5874 0.0298 C 0 0 0 0 0 0 -0.0124 1.1772 1.3632 N 0 0 0 0 0 0 0.5167 2.4477 1.7144 C 0 0 0 0 0 0 0.7881 2.9502 3.0254 C 0 0 0 0 0 0 1.3228 4.1394 2.9543 N 0 0 0 0 0 0 1.4207 4.4004 1.5772 O 0 0 0 0 0 0 0.9310 3.3177 0.8262 N 0 0 0 0 0 0 0.5777 2.3086 4.2537 N 0 0 0 0 0 0 -0.9883 0.6203 2.1791 N 0 0 0 0 0 0 -1.9552 1.3119 2.5563 N 0 0 0 0 0 0 -2.8914 0.6784 3.4001 C 0 0 0 0 0 0 -4.2112 1.1612 3.5960 C 0 0 0 0 0 0 -4.8474 0.3982 4.4443 N 0 0 0 0 0 0 -3.9141 -0.5939 4.7976 O 0 0 0 0 0 0 -2.6925 -0.3939 4.1296 N 0 0 0 0 0 0 -4.8043 2.2763 2.9929 N 0 0 0 0 0 0 -2.4755 2.7212 -10.9246 H 0 0 0 0 0 0 -3.2318 4.3055 -11.0996 H 0 0 0 0 0 0 -1.6989 4.1670 -10.2615 H 0 0 0 0 0 0 -4.9715 4.7272 -8.7125 H 0 0 0 0 0 0 -5.1622 3.8125 -10.2091 H 0 0 0 0 0 0 -5.3543 3.0001 -8.6680 H 0 0 0 0 0 0 -0.9235 2.3284 -9.0536 H 0 0 0 0 0 0 0.2063 1.5345 -7.0407 H 0 0 0 0 0 0 -3.1840 2.7397 -4.6507 H 0 0 0 0 0 0 -4.3162 3.5487 -6.6540 H 0 0 0 0 0 0 0.3016 1.1520 -4.6319 H 0 0 0 0 0 0 0.4232 0.7781 -2.5193 H 0 0 0 0 0 0 -0.1187 -0.4844 0.0882 H 0 0 0 0 0 0 1.1025 0.6935 -0.3225 H 0 0 0 0 0 0 0.1856 1.3790 4.2928 H 0 0 0 0 0 0 0.8230 2.7583 5.1217 H 0 0 0 0 0 0 -4.3704 2.6669 2.1679 H 0 0 0 0 0 0 -5.8048 2.3771 3.0620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04043084 > 17.8367 > 6.19935e-05 > 1 > ZINC04043084-133 $$$$ ZINC04048512 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 4.0872 -1.0369 1.3280 C 0 0 0 0 0 0 3.5109 -1.3036 0.0763 C 0 0 0 0 0 0 2.4503 -0.5038 -0.4162 C 0 0 0 0 0 0 1.9632 0.5971 0.3604 C 0 0 0 0 0 0 2.5192 0.8083 1.6547 C 0 0 0 0 0 0 3.5847 0.0083 2.1182 C 0 0 0 0 0 0 1.8774 2.0238 2.8283 S 0 0 0 0 0 0 0.4090 1.9715 2.8814 O 0 0 0 0 0 0 2.6315 1.9355 4.0901 O 0 0 0 0 0 0 2.3055 3.5435 2.1591 N 0 0 0 0 0 0 3.5483 4.0067 1.9170 C 0 0 0 0 0 0 3.9738 4.1843 0.5843 C 0 0 0 0 0 0 5.2601 4.6933 0.3089 C 0 0 0 0 0 0 6.1371 5.0445 1.3594 C 0 0 0 0 0 0 5.7035 4.8772 2.6926 C 0 0 0 0 0 0 4.4227 4.3618 2.9712 C 0 0 0 0 0 0 4.0265 4.2073 4.2665 O 0 0 0 0 0 0 7.5091 5.5907 1.0645 C 0 0 0 0 0 0 8.2639 5.8836 2.0198 O 0 0 0 0 0 0 0.9099 1.5328 -0.1990 C 0 0 0 0 0 0 0.9850 2.7575 0.0375 O 0 0 0 0 0 0 1.8335 -0.7601 -1.6747 N 0 0 0 0 0 0 2.0768 -1.6489 -2.6476 C 0 0 0 0 0 0 2.9664 -2.5023 -2.6279 O 0 0 0 0 0 0 1.1338 -1.5554 -3.8557 C 0 0 0 0 0 0 0.5350 -2.8980 -4.3119 C 0 0 0 0 0 0 0.8187 -2.4850 -5.7604 C 0 0 0 0 0 0 1.8456 -1.4848 -5.2182 C 0 0 0 0 0 0 4.9036 -1.6442 1.6885 H 0 0 0 0 0 0 3.9080 -2.1284 -0.4936 H 0 0 0 0 0 0 4.0113 0.1932 3.0928 H 0 0 0 0 0 0 1.7520 3.5205 1.2822 H 0 0 0 0 0 0 3.3169 3.9306 -0.2360 H 0 0 0 0 0 0 5.5861 4.8241 -0.7129 H 0 0 0 0 0 0 6.3687 5.1480 3.4991 H 0 0 0 0 0 0 3.3076 3.5787 4.2697 H 0 0 0 0 0 0 1.0339 -0.1282 -1.8114 H 0 0 0 0 0 0 0.3717 -0.7797 -3.7499 H 0 0 0 0 0 0 1.1134 -3.7681 -3.9951 H 0 0 0 0 0 0 -0.5225 -3.0158 -4.0754 H 0 0 0 0 0 0 -0.0340 -1.9975 -6.2355 H 0 0 0 0 0 0 1.2383 -3.2737 -6.3855 H 0 0 0 0 0 0 1.8102 -0.5014 -5.6875 H 0 0 0 0 0 0 2.8629 -1.8815 -5.2032 H 0 0 0 0 0 0 7.8577 5.7361 -0.1294 O 0 5 0 0 0 0 0.0546 1.0733 -0.9942 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 28 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M CHG 2 45 -1 46 -1 M END > ZINC04048512 > -29.5362 > 0.000118321 > 1 > ZINC04048512-134 $$$$ ZINC04068723 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.2172 8.0576 6.0209 C 0 0 0 0 0 0 -0.1371 7.0801 5.5038 C 0 0 0 0 0 0 1.2396 7.5506 6.0185 C 0 0 0 0 0 0 -0.1541 7.1083 3.9622 C 0 0 0 0 0 0 -0.4227 5.6461 6.0201 C 0 0 0 0 0 0 -1.3050 5.4275 6.8534 O 0 0 0 0 0 0 0.4720 4.4971 5.5374 C 0 0 0 0 0 0 -0.2119 3.5797 4.6366 N 0 0 0 0 0 0 0.4764 2.9132 3.6902 C 0 0 0 0 0 0 1.4399 1.9797 4.1265 C 0 0 0 0 0 0 2.2237 1.2733 3.2012 C 0 0 0 0 0 0 2.0344 1.4888 1.8268 C 0 0 0 0 0 0 1.0717 2.4157 1.3713 C 0 0 0 0 0 0 0.2914 3.1665 2.2959 C 0 0 0 0 0 0 -0.6565 4.2435 1.8215 C 0 0 0 0 0 0 -1.7256 4.4208 2.4471 O 0 0 0 0 0 0 0.8865 2.5490 -0.4192 S 0 0 0 0 0 0 -0.5345 2.5293 -0.7975 O 0 0 0 0 0 0 1.8134 1.6081 -1.0723 O 0 0 0 0 0 0 1.4805 4.1186 -0.7812 N 0 0 0 0 0 0 2.7301 4.5642 -0.5571 C 0 0 0 0 0 0 3.8232 3.9531 -1.2067 C 0 0 0 0 0 0 5.1367 4.4062 -0.9760 C 0 0 0 0 0 0 5.3806 5.4834 -0.0976 C 0 0 0 0 0 0 4.2833 6.1021 0.5417 C 0 0 0 0 0 0 2.9653 5.6518 0.3196 C 0 0 0 0 0 0 1.9403 6.2841 0.9709 O 0 0 0 0 0 0 6.7870 5.9610 0.1498 C 0 0 0 0 0 0 6.9771 6.9149 0.9376 O 0 0 0 0 0 0 -1.2340 8.0986 7.1106 H 0 0 0 0 0 0 -1.0466 9.0697 5.6543 H 0 0 0 0 0 0 -2.2115 7.7539 5.6889 H 0 0 0 0 0 0 2.0545 6.9574 5.6018 H 0 0 0 0 0 0 1.4298 8.5867 5.7378 H 0 0 0 0 0 0 1.3041 7.4863 7.1053 H 0 0 0 0 0 0 -1.1107 6.7629 3.5662 H 0 0 0 0 0 0 0.0109 8.1130 3.5739 H 0 0 0 0 0 0 0.6175 6.4727 3.5257 H 0 0 0 0 0 0 0.8221 3.9460 6.4093 H 0 0 0 0 0 0 1.3536 4.9016 5.0404 H 0 0 0 0 0 0 -0.9978 4.0447 4.1527 H 0 0 0 0 0 0 1.5817 1.8078 5.1831 H 0 0 0 0 0 0 2.9654 0.5679 3.5432 H 0 0 0 0 0 0 2.6318 0.9411 1.1134 H 0 0 0 0 0 0 0.7768 4.7180 -0.3277 H 0 0 0 0 0 0 3.6610 3.1322 -1.8881 H 0 0 0 0 0 0 5.9718 3.9328 -1.4714 H 0 0 0 0 0 0 4.4668 6.9290 1.2119 H 0 0 0 0 0 0 1.0718 5.8461 0.9293 H 0 0 0 0 0 0 -0.2866 5.0320 0.9198 O 0 5 0 0 0 0 7.7303 5.3854 -0.4406 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 50 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04068723 > -11.9332 > 0.000102798 > 1 > ZINC04068723-135 $$$$ ZINC04068857 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 4.1147 -1.6010 5.0220 C 0 0 0 0 0 0 3.3252 -0.8406 3.9394 C 0 0 0 0 0 0 4.3126 -0.2125 2.9316 C 0 0 0 0 0 0 2.2504 -1.7327 3.2496 C 0 0 1 0 0 0 2.7607 -2.6059 2.8437 H 0 0 0 0 0 0 1.1688 -2.2575 4.2276 C 0 0 0 0 0 0 0.6245 -1.4419 5.0072 O 0 0 0 0 0 0 1.6648 -0.9990 2.1232 N 0 0 0 0 0 0 1.2114 -1.4495 0.9318 C 0 0 0 0 0 0 0.9163 -2.8264 0.8029 C 0 0 0 0 0 0 0.4282 -3.3562 -0.4007 C 0 0 0 0 0 0 0.1896 -2.5013 -1.4868 C 0 0 0 0 0 0 0.4658 -1.1215 -1.3831 C 0 0 0 0 0 0 1.0336 -0.5793 -0.1942 C 0 0 0 0 0 0 1.4848 0.8627 -0.1693 C 0 0 0 0 0 0 1.2392 1.5812 0.8240 O 0 0 0 0 0 0 -0.0808 -0.1043 -2.7795 S 0 0 0 0 0 0 -0.6520 -0.9828 -3.8164 O 0 0 0 0 0 0 -0.8824 1.0321 -2.3005 O 0 0 0 0 0 0 1.3391 0.5732 -3.4711 N 0 0 0 0 0 0 2.2486 -0.0125 -4.2703 C 0 0 0 0 0 0 1.8559 -0.5864 -5.4981 C 0 0 0 0 0 0 2.8148 -1.1353 -6.3719 C 0 0 0 0 0 0 4.1863 -1.1134 -6.0401 C 0 0 0 0 0 0 4.5765 -0.5445 -4.8058 C 0 0 0 0 0 0 3.6210 0.0059 -3.9231 C 0 0 0 0 0 0 4.0506 0.5644 -2.7478 O 0 0 0 0 0 0 5.2083 -1.6738 -6.9959 C 0 0 0 0 0 0 6.4223 -1.6283 -6.6937 O 0 0 0 0 0 0 4.6286 -2.4626 4.5964 H 0 0 0 0 0 0 4.8559 -0.9587 5.4953 H 0 0 0 0 0 0 3.4516 -1.9653 5.8075 H 0 0 0 0 0 0 2.8015 -0.0204 4.4338 H 0 0 0 0 0 0 3.8082 0.4711 2.2465 H 0 0 0 0 0 0 5.0865 0.3629 3.4371 H 0 0 0 0 0 0 4.7965 -0.9798 2.3277 H 0 0 0 0 0 0 1.5633 0.0074 2.2510 H 0 0 0 0 0 0 1.0496 -3.4921 1.6436 H 0 0 0 0 0 0 0.2075 -4.4097 -0.4713 H 0 0 0 0 0 0 -0.2320 -2.9001 -2.3963 H 0 0 0 0 0 0 1.7721 1.0538 -2.6638 H 0 0 0 0 0 0 0.8169 -0.5907 -5.7879 H 0 0 0 0 0 0 2.5087 -1.5659 -7.3138 H 0 0 0 0 0 0 5.6245 -0.5251 -4.5464 H 0 0 0 0 0 0 3.3594 0.8466 -2.1234 H 0 0 0 0 0 0 0.9375 -3.4893 4.2121 O 0 5 0 0 0 0 2.1645 1.2948 -1.1348 O 0 5 0 0 0 0 4.8151 -2.1634 -8.0812 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 M CHG 3 46 -1 47 -1 48 -1 M END > ZINC04068857 > 4_S_8_6_2_5 > 35.7495 > 0.000172416 > 1 > 4_S_8_6_2_5 > 4_S_8_6_2_5 > ZINC04068857-136 $$$$ ZINC04096928 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.0043 -2.2530 3.2586 C 0 0 0 0 0 0 7.8184 -1.3545 3.9747 C 0 0 0 0 0 0 7.2437 -0.5133 4.9453 C 0 0 0 0 0 0 5.8607 -0.5799 5.1850 C 0 0 0 0 0 0 5.0096 -1.4725 4.4715 C 0 0 0 0 0 0 5.6174 -2.3103 3.5071 C 0 0 0 0 0 0 3.6576 -1.2584 4.9208 C 0 0 0 0 0 0 3.7173 -0.2896 5.8910 C 0 0 0 0 0 0 5.0334 0.1155 6.0413 N 0 0 0 0 0 0 5.3330 0.8486 6.6696 H 0 0 0 0 0 0 2.4134 -1.9300 4.4073 C 0 0 0 0 0 0 2.1885 -1.6755 2.9294 C 0 0 0 0 0 0 2.2570 -2.6189 2.0854 N 0 0 0 0 0 0 1.9468 -2.1753 0.7888 O 0 0 0 0 0 0 0.3620 -2.4400 0.2478 S 0 0 0 0 0 0 0.3117 -1.5799 -0.9413 O 0 0 0 0 0 0 0.3277 -3.8856 -0.0096 O 0 0 0 0 0 0 1.9002 0.0465 2.4649 S 0 0 0 0 0 0 3.5485 0.5524 1.9088 C 0 0 1 0 0 0 4.2417 -0.2695 2.0860 H 0 0 0 0 0 0 3.5620 0.8778 0.3934 C 0 0 1 0 0 0 2.7820 1.6074 0.1683 H 0 0 0 0 0 0 4.9443 1.4109 0.0044 C 0 0 2 0 0 0 5.6832 0.6146 0.1273 H 0 0 0 0 0 0 5.3226 2.5994 0.8803 C 0 0 1 0 0 0 4.6094 3.4132 0.7371 H 0 0 0 0 0 0 5.3274 2.1404 2.3525 C 0 0 2 0 0 0 6.0560 1.3407 2.5042 H 0 0 0 0 0 0 4.0161 1.6755 2.6659 O 0 0 0 0 0 0 5.5914 3.2933 3.3300 C 0 0 0 0 0 0 5.5873 2.7637 4.6406 O 0 0 0 0 0 0 6.5889 3.0087 0.4162 O 0 0 0 0 0 0 4.9234 1.7963 -1.3559 O 0 0 0 0 0 0 3.4070 -0.2570 -0.4405 O 0 0 0 0 0 0 7.4395 -2.8978 2.5075 H 0 0 0 0 0 0 8.8796 -1.3082 3.7744 H 0 0 0 0 0 0 7.8567 0.1886 5.4896 H 0 0 0 0 0 0 4.9988 -2.9920 2.9389 H 0 0 0 0 0 0 2.9183 0.1568 6.4683 H 0 0 0 0 0 0 1.5321 -1.5845 4.9474 H 0 0 0 0 0 0 2.4696 -3.0056 4.5788 H 0 0 0 0 0 0 6.5559 3.7612 3.1278 H 0 0 0 0 0 0 4.8248 4.0633 3.2370 H 0 0 0 0 0 0 4.9159 2.0891 4.6376 H 0 0 0 0 0 0 6.5273 2.8815 -0.5272 H 0 0 0 0 0 0 4.4137 1.0996 -1.7656 H 0 0 0 0 0 0 2.7035 -0.8194 -0.1008 H 0 0 0 0 0 0 -0.4670 -1.9823 1.3734 O 0 5 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 9 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 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 34 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 31 44 1 0 0 0 32 45 1 0 0 0 33 46 1 0 0 0 34 47 1 0 0 0 M CHG 1 48 -1 M END > ZINC04096928 > 19_S_18_29_21_20 > 21_R_34_19_23_22 > 23_S_33_21_25_24 > 25_R_32_23_27_26 > 27_R_29_25_30_28 > 4.99739 > 0.000169329 > 1 > 19_S_18_29_21_20 > 21_R_34_19_23_22 > 23_S_33_21_25_24 > 25_R_32_23_27_26 > 27_R_29_25_30_28 > 19_S_18_29_21_20 > 21_R_34_19_23_22 > 23_S_33_21_25_24 > 25_R_32_23_27_26 > 27_R_29_25_30_28 > ZINC04096928-137 $$$$ ZINC04097706 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.8698 4.4504 -1.7712 C 0 0 0 0 0 0 7.8548 3.5595 -1.2950 C 0 0 0 0 0 0 8.0599 3.4228 0.0910 C 0 0 0 0 0 0 7.2897 4.1796 0.9859 C 0 0 0 0 0 0 6.3204 5.0790 0.5138 C 0 0 0 0 0 0 6.0883 5.2150 -0.8716 C 0 0 0 0 0 0 5.0300 6.1279 -1.3342 C 0 0 0 0 0 0 3.9459 5.6317 -2.1028 C 0 0 0 0 0 0 2.9244 6.4996 -2.5186 C 0 0 0 0 0 0 2.9620 7.8543 -2.1481 C 0 0 0 0 0 0 1.9323 8.7428 -2.5442 C 0 0 0 0 0 0 1.9886 10.0968 -2.1576 C 0 0 0 0 0 0 3.0692 10.5554 -1.3803 C 0 0 0 0 0 0 4.0873 9.6657 -0.9914 C 0 0 0 0 0 0 4.0518 8.3067 -1.3661 C 0 0 0 0 0 0 5.0789 7.4565 -0.9617 O 0 3 0 0 0 0 3.1532 11.8588 -0.9923 O 0 0 0 0 0 0 0.8835 8.2934 -3.3008 O 0 0 0 0 0 0 3.8637 4.2949 -2.4130 O 0 0 0 0 0 0 3.0803 3.5581 -1.5238 C 0 0 1 0 0 0 2.0257 3.8211 -1.6466 H 0 0 0 0 0 0 3.3268 2.0568 -1.7933 C 0 0 1 0 0 0 4.3962 1.8474 -1.7202 H 0 0 0 0 0 0 2.5328 1.2636 -0.7419 C 0 0 2 0 0 0 1.4622 1.4341 -0.8801 H 0 0 0 0 0 0 2.9517 1.6813 0.6704 C 0 0 1 0 0 0 3.9959 1.4184 0.8520 H 0 0 0 0 0 0 2.7459 3.2040 0.8174 C 0 0 2 0 0 0 1.6873 3.4555 0.7246 H 0 0 0 0 0 0 3.4904 3.8327 -0.2212 O 0 0 0 0 0 0 3.2997 3.7689 2.1338 C 0 0 0 0 0 0 3.0357 5.1641 2.1928 O 0 0 0 0 0 0 2.1250 0.9553 1.5476 O 0 0 0 0 0 0 2.7999 -0.1132 -0.9125 O 0 0 0 0 0 0 2.8195 1.6585 -3.0531 O 0 0 0 0 0 0 7.5030 4.0068 2.3149 O 0 0 0 0 0 0 8.9891 2.5654 0.6054 O 0 0 0 0 0 0 6.7183 4.5379 -2.8377 H 0 0 0 0 0 0 8.4413 2.9840 -1.9968 H 0 0 0 0 0 0 5.7327 5.6390 1.2278 H 0 0 0 0 0 0 2.1026 6.1160 -3.1060 H 0 0 0 0 0 0 1.2079 10.7829 -2.4549 H 0 0 0 0 0 0 4.9094 10.0346 -0.3930 H 0 0 0 0 0 0 2.4455 12.4331 -1.2521 H 0 0 0 0 0 0 0.2232 8.9405 -3.5148 H 0 0 0 0 0 0 2.8118 3.2780 2.9779 H 0 0 0 0 0 0 4.3703 3.5804 2.2295 H 0 0 0 0 0 0 3.1858 5.4452 3.0859 H 0 0 0 0 0 0 2.1345 0.0617 1.2175 H 0 0 0 0 0 0 2.6446 -0.2944 -1.8327 H 0 0 0 0 0 0 3.3936 1.9882 -3.7298 H 0 0 0 0 0 0 8.2090 3.3729 2.3949 H 0 0 0 0 0 0 9.5074 2.1097 -0.0420 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 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 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 35 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 34 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 36 52 1 0 0 0 37 53 1 0 0 0 M CHG 1 16 1 M END > ZINC04097706 > 20_S_19_30_22_21 > 22_R_35_20_24_23 > 24_S_34_22_26_25 > 26_R_33_24_28_27 > 28_R_30_26_31_29 > 47.7567 > 0.000103687 > 1 > 20_S_19_30_22_21 > 22_R_35_20_24_23 > 24_S_34_22_26_25 > 26_R_33_24_28_27 > 28_R_30_26_31_29 > 20_S_19_30_22_21 > 22_R_35_20_24_23 > 24_S_34_22_26_25 > 26_R_33_24_28_27 > 28_R_30_26_31_29 > ZINC04097706-138 $$$$ ZINC04118327 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -1.4929 2.3888 -0.3288 C 0 0 0 0 0 0 -2.4979 3.3198 -0.0051 C 0 0 0 0 0 0 -3.3155 3.8526 -1.0191 C 0 0 0 0 0 0 -3.1219 3.4663 -2.3591 C 0 0 0 0 0 0 -2.1159 2.5328 -2.6831 C 0 0 0 0 0 0 -1.3030 1.9787 -1.6641 C 0 0 0 0 0 0 -0.2680 1.0397 -1.9011 N 0 0 0 0 0 0 -0.0615 0.2110 -2.9323 C 0 0 0 0 0 0 -0.7641 0.1556 -3.9429 O 0 0 0 0 0 0 1.1699 -0.6914 -2.8203 C 0 0 0 0 0 0 1.0523 -1.7725 -1.7181 C 0 0 0 0 0 0 1.3257 -1.2542 -0.3033 C 0 0 0 0 0 0 1.3809 -0.0160 -0.1214 O 0 0 0 0 0 0 -4.5925 4.9893 -0.5930 S 0 0 0 0 0 0 -3.9187 6.8253 -1.1799 S 0 0 0 0 0 0 -4.5058 7.0663 -2.8271 C 0 0 0 0 0 0 -5.8395 6.7562 -3.1560 C 0 0 0 0 0 0 -6.3229 7.0005 -4.4564 C 0 0 0 0 0 0 -5.4759 7.5720 -5.4369 C 0 0 0 0 0 0 -4.1369 7.8642 -5.1016 C 0 0 0 0 0 0 -3.6511 7.6116 -3.8032 C 0 0 0 0 0 0 -5.8844 7.8748 -6.7623 N 0 0 0 0 0 0 -7.0959 7.8712 -7.3361 C 0 0 0 0 0 0 -8.1443 7.5477 -6.7749 O 0 0 0 0 0 0 -7.1314 8.2651 -8.8147 C 0 0 0 0 0 0 -6.8133 9.7582 -9.0692 C 0 0 0 0 0 0 -5.3205 10.0935 -9.0175 C 0 0 0 0 0 0 -4.5272 9.2172 -8.6027 O 0 0 0 0 0 0 -0.8679 1.9760 0.4525 H 0 0 0 0 0 0 -2.6429 3.6189 1.0217 H 0 0 0 0 0 0 -3.7433 3.8824 -3.1383 H 0 0 0 0 0 0 -1.9796 2.2537 -3.7170 H 0 0 0 0 0 0 0.3657 0.8232 -1.1120 H 0 0 0 0 0 0 1.3193 -1.1801 -3.7822 H 0 0 0 0 0 0 2.0529 -0.0722 -2.6568 H 0 0 0 0 0 0 0.0628 -2.2291 -1.7300 H 0 0 0 0 0 0 1.7658 -2.5714 -1.9150 H 0 0 0 0 0 0 -6.4993 6.3401 -2.4101 H 0 0 0 0 0 0 -7.3491 6.7515 -4.6756 H 0 0 0 0 0 0 -3.4816 8.2991 -5.8450 H 0 0 0 0 0 0 -2.6284 7.8530 -3.5554 H 0 0 0 0 0 0 -5.1737 8.2865 -7.3916 H 0 0 0 0 0 0 -6.4446 7.6263 -9.3717 H 0 0 0 0 0 0 -8.1258 8.0441 -9.2003 H 0 0 0 0 0 0 -7.1765 10.0455 -10.0549 H 0 0 0 0 0 0 -7.3315 10.3911 -8.3491 H 0 0 0 0 0 0 1.4646 -2.1179 0.5847 O 0 5 0 0 0 0 -4.9996 11.2393 -9.3888 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04118327 > -86.9906 > 9.93159e-05 > 1 > ZINC04118327-139 $$$$ ZINC04256794 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.7081 3.5858 0.7346 C 0 0 0 0 0 0 1.4677 4.7337 1.0411 C 0 0 0 0 0 0 0.8285 5.9120 1.4954 C 0 0 0 0 0 0 -0.5723 5.9121 1.6596 C 0 0 0 0 0 0 -1.3298 4.7672 1.3455 C 0 0 0 0 0 0 -0.6955 3.5963 0.8768 C 0 0 0 0 0 0 -1.4884 2.4219 0.5188 C 0 0 0 0 0 0 -2.7484 2.5126 0.0529 N 0 0 0 0 0 0 -3.2161 3.3860 -0.1102 H 0 0 0 0 0 0 -3.2058 1.2317 -0.1850 C 0 0 0 0 0 0 -4.4134 0.7028 -0.6678 C 0 0 0 0 0 0 -4.5428 -0.6939 -0.7851 C 0 0 0 0 0 0 -3.4803 -1.5523 -0.4191 C 0 0 0 0 0 0 -2.2648 -0.9941 0.0574 C 0 0 0 0 0 0 -2.1090 0.4031 0.1829 C 0 0 0 0 0 0 -1.0367 1.1694 0.6143 N 0 0 0 0 0 0 -3.7094 -2.9473 -0.5833 N 0 0 0 0 0 0 -3.0202 -4.0125 -0.1409 C 0 0 0 0 0 0 -1.9872 -3.9493 0.5267 O 0 0 0 0 0 0 -3.6890 -5.2260 -0.5625 C 0 0 0 0 0 0 -3.2703 -6.4438 -0.1780 C 0 0 0 0 0 0 -3.9674 -7.7494 -0.6040 C 0 0 0 0 0 0 -5.1557 -7.6343 -0.9794 O 0 0 0 0 0 0 1.5231 7.1025 1.8383 N 0 0 0 0 0 0 2.7195 7.5465 1.4226 C 0 0 0 0 0 0 3.4529 6.9382 0.6426 O 0 0 0 0 0 0 2.9878 8.8410 2.0126 C 0 0 0 0 0 0 4.0546 9.5775 1.6587 C 0 0 0 0 0 0 4.3576 10.9627 2.2577 C 0 0 0 0 0 0 3.3752 11.5747 2.7334 O 0 0 0 0 0 0 1.2032 2.6916 0.3834 H 0 0 0 0 0 0 2.5412 4.6908 0.9260 H 0 0 0 0 0 0 -1.0774 6.7967 2.0192 H 0 0 0 0 0 0 -2.4001 4.7897 1.4795 H 0 0 0 0 0 0 -5.2306 1.3497 -0.9438 H 0 0 0 0 0 0 -5.4720 -1.1064 -1.1536 H 0 0 0 0 0 0 -1.4314 -1.6209 0.3361 H 0 0 0 0 0 0 -4.5491 -3.2081 -1.0725 H 0 0 0 0 0 0 -4.5576 -5.1853 -1.2043 H 0 0 0 0 0 0 -2.4065 -6.5441 0.4614 H 0 0 0 0 0 0 1.0304 7.7645 2.4138 H 0 0 0 0 0 0 2.3274 9.2583 2.7595 H 0 0 0 0 0 0 4.7496 9.2086 0.9199 H 0 0 0 0 0 0 -3.2645 -8.7799 -0.5704 O 0 5 0 0 0 0 5.5549 11.3136 2.2436 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 45 1 0 0 0 M CHG 2 44 -1 45 -1 M END > ZINC04256794 > -54.4534 > 0.000110615 > 1 > ZINC04256794-140 $$$$ ZINC04256794 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.5397 3.5752 1.2251 C 0 0 0 0 0 0 1.3175 4.7276 1.4576 C 0 0 0 0 0 0 0.7612 6.0168 1.2772 C 0 0 0 0 0 0 -0.5863 6.1261 0.8752 C 0 0 0 0 0 0 -1.3617 4.9734 0.6438 C 0 0 0 0 0 0 -0.8079 3.6861 0.8154 C 0 0 0 0 0 0 -1.6223 2.4933 0.5653 C 0 0 0 0 0 0 -2.9508 2.5413 0.4193 N 0 0 0 0 0 0 -0.1326 1.0333 0.5226 H 0 0 0 0 0 0 -3.3004 1.2212 0.2061 C 0 0 0 0 0 0 -4.5615 0.6342 -0.0153 C 0 0 0 0 0 0 -4.6752 -0.7580 -0.2134 C 0 0 0 0 0 0 -3.5334 -1.5926 -0.1933 C 0 0 0 0 0 0 -2.2589 -1.0124 0.0247 C 0 0 0 0 0 0 -2.1589 0.3760 0.2223 C 0 0 0 0 0 0 -1.1120 1.2501 0.4557 N 0 0 0 0 0 0 -3.7526 -2.9818 -0.4100 N 0 0 0 0 0 0 -2.9102 -4.0283 -0.3580 C 0 0 0 0 0 0 -1.7110 -3.9489 -0.0867 O 0 0 0 0 0 0 -3.6319 -5.2461 -0.6631 C 0 0 0 0 0 0 -3.0379 -6.4516 -0.6355 C 0 0 0 0 0 0 -3.7745 -7.7664 -0.9518 C 0 0 0 0 0 0 -5.0226 -7.7243 -0.8727 O 0 0 0 0 0 0 1.4686 7.2294 1.5050 N 0 0 0 0 0 0 2.7830 7.4542 1.6647 C 0 0 0 0 0 0 3.6491 6.5796 1.6286 O 0 0 0 0 0 0 3.0129 8.8690 1.8692 C 0 0 0 0 0 0 4.2458 9.3678 2.0638 C 0 0 0 0 0 0 4.5312 10.8652 2.2845 C 0 0 0 0 0 0 3.5420 11.5707 2.5835 O 0 0 0 0 0 0 0.9911 2.6077 1.3780 H 0 0 0 0 0 0 2.3385 4.5974 1.7834 H 0 0 0 0 0 0 -1.0383 7.0973 0.7362 H 0 0 0 0 0 0 -2.3909 5.0775 0.3320 H 0 0 0 0 0 0 -5.4341 1.2662 -0.0298 H 0 0 0 0 0 0 -5.6553 -1.1822 -0.3799 H 0 0 0 0 0 0 -1.3643 -1.6155 0.0417 H 0 0 0 0 0 0 -4.6974 -3.2560 -0.6225 H 0 0 0 0 0 0 -4.6808 -5.2194 -0.9225 H 0 0 0 0 0 0 -1.9920 -6.5354 -0.3829 H 0 0 0 0 0 0 0.9182 8.0715 1.5215 H 0 0 0 0 0 0 2.1904 9.5702 1.8729 H 0 0 0 0 0 0 5.1019 8.7105 2.0699 H 0 0 0 0 0 0 -3.0538 -8.7256 -1.2950 O 0 5 0 0 0 0 5.7122 11.2264 2.1053 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 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 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 45 1 0 0 0 M CHG 2 44 -1 45 -1 M END > ZINC04256794 > -60.8755 > 0.000124588 > 1 > ZINC04256794-141 $$$$ ZINC04353322 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -7.3320 7.5032 -0.7734 C 0 0 0 0 0 0 -6.0897 6.8494 -0.6479 C 0 0 0 0 0 0 -6.0273 5.5080 -0.2198 C 0 0 0 0 0 0 -7.2317 4.8276 0.0885 C 0 0 0 0 0 0 -8.4724 5.4827 -0.0400 C 0 0 0 0 0 0 -8.5341 6.8296 -0.4659 C 0 0 0 0 0 0 -9.8557 7.5296 -0.6429 C 0 0 0 0 0 0 -9.9643 8.4649 -1.4380 O 0 0 0 0 0 0 -10.8336 7.1063 0.1566 N 0 0 0 0 0 0 -12.1700 7.6428 0.3380 C 0 0 1 0 0 0 -12.2095 8.6795 0.0009 H 0 0 0 0 0 0 -13.2146 6.7977 -0.4362 C 0 0 0 0 0 0 -13.0519 6.8177 -1.9751 C 0 0 0 0 0 0 -14.1173 6.0014 -2.7092 C 0 0 0 0 0 0 -14.1664 4.7719 -2.4815 O 0 0 0 0 0 0 -12.3719 7.6339 1.8640 C 0 0 0 0 0 0 -11.7321 6.7668 2.5138 O 0 0 0 0 0 0 -4.7484 4.9042 -0.1390 N 0 0 0 0 0 0 -4.6972 3.7157 0.2350 N 0 0 0 0 0 0 -3.4592 3.0494 0.2567 C 0 0 0 0 0 0 -3.4898 1.7126 0.0040 C 0 0 0 0 0 0 -2.3352 0.9262 0.0006 N 0 0 0 0 0 0 -0.2163 3.2749 0.7377 H 0 0 0 0 0 0 -1.1981 1.4858 0.2550 C 0 0 0 0 0 0 -1.1011 2.8484 0.5325 N 0 0 0 0 0 0 -2.1592 3.6877 0.5605 C 0 0 0 0 0 0 -1.9697 4.8737 0.8329 O 0 0 0 0 0 0 0.0035 0.8162 0.2794 N 0 0 0 0 0 0 -4.6206 0.9709 -0.2833 N 0 0 0 0 0 0 -7.3723 8.5287 -1.1121 H 0 0 0 0 0 0 -5.1818 7.3815 -0.8889 H 0 0 0 0 0 0 -7.2279 3.8003 0.4191 H 0 0 0 0 0 0 -9.3827 4.9428 0.1833 H 0 0 0 0 0 0 -10.6271 6.5054 0.9488 H 0 0 0 0 0 0 -13.1851 5.7661 -0.0827 H 0 0 0 0 0 0 -14.2113 7.1637 -0.1870 H 0 0 0 0 0 0 -13.0804 7.8447 -2.3378 H 0 0 0 0 0 0 -12.0823 6.4127 -2.2588 H 0 0 0 0 0 0 0.0421 -0.1752 0.0943 H 0 0 0 0 0 0 0.9041 1.2212 0.4749 H 0 0 0 0 0 0 -4.5714 0.0001 -0.5492 H 0 0 0 0 0 0 -5.5205 1.4231 -0.3887 H 0 0 0 0 0 0 -14.8488 6.6085 -3.5235 O 0 5 0 0 0 0 -13.0951 8.5180 2.3711 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 39 1 0 0 0 28 40 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 M CHG 2 43 -1 44 -1 M END > ZINC04353322 > 10_S_9_16_12_11 > 6.91295 > 0.00010388 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC04353322-142 $$$$ ZINC04353322 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -5.9434 7.0364 -0.7741 C 0 0 0 0 0 0 -4.8215 6.4781 -1.4159 C 0 0 0 0 0 0 -5.0117 5.6024 -2.5073 C 0 0 0 0 0 0 -6.2854 5.4795 -3.0979 C 0 0 0 0 0 0 -7.4050 6.0383 -2.4542 C 0 0 0 0 0 0 -7.2423 6.7346 -1.2349 C 0 0 0 0 0 0 -8.4235 7.0305 -0.3599 C 0 0 0 0 0 0 -8.4740 8.0429 0.3390 O 0 0 0 0 0 0 -9.2841 6.0125 -0.2978 N 0 0 0 0 0 0 -9.9123 5.5231 0.9164 C 0 0 1 0 0 0 -9.9369 6.2700 1.7115 H 0 0 0 0 0 0 -11.3250 4.9907 0.5769 C 0 0 0 0 0 0 -12.3181 6.1036 0.1735 C 0 0 0 0 0 0 -13.6969 5.5647 -0.2041 C 0 0 0 0 0 0 -14.6646 5.9187 0.5053 O 0 0 0 0 0 0 -8.9989 4.3413 1.3043 C 0 0 0 0 0 0 -8.5796 3.5969 0.3808 O 0 0 0 0 0 0 -3.9865 4.7129 -2.9165 N 0 0 0 0 0 0 -3.7064 3.7085 -2.1971 N 0 0 0 0 0 0 -4.2063 3.5461 -0.8779 C 0 0 0 0 0 0 -5.4813 3.1046 -0.6784 C 0 0 0 0 0 0 -5.9972 3.1515 0.6036 N 0 0 0 0 0 0 -7.0405 3.1843 0.6715 H 0 0 0 0 0 0 -5.2426 3.6672 1.6411 C 0 0 0 0 0 0 -3.9920 3.9973 1.5446 N 0 0 0 0 0 0 -3.3742 3.9380 0.2857 C 0 0 0 0 0 0 -2.1812 4.2336 0.1617 O 0 0 0 0 0 0 -5.9251 3.8220 2.8157 N 0 0 0 0 0 0 -6.2975 2.6854 -1.7208 N 0 0 0 0 0 0 -5.8171 7.5850 0.1489 H 0 0 0 0 0 0 -3.8419 6.5977 -0.9749 H 0 0 0 0 0 0 -6.4304 4.8441 -3.9586 H 0 0 0 0 0 0 -8.3968 5.8350 -2.8342 H 0 0 0 0 0 0 -8.9975 5.2008 -0.8289 H 0 0 0 0 0 0 -11.2701 4.2448 -0.2183 H 0 0 0 0 0 0 -11.7282 4.4668 1.4446 H 0 0 0 0 0 0 -12.4273 6.8204 0.9866 H 0 0 0 0 0 0 -11.9382 6.6570 -0.6839 H 0 0 0 0 0 0 -6.9617 3.9062 2.7882 H 0 0 0 0 0 0 -5.5434 4.3653 3.5664 H 0 0 0 0 0 0 -7.2940 2.7248 -1.5146 H 0 0 0 0 0 0 -6.0708 3.0486 -2.6333 H 0 0 0 0 0 0 -13.7721 4.8294 -1.2131 O 0 5 0 0 0 0 -8.5586 4.2611 2.4701 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 39 1 0 0 0 28 40 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 M CHG 2 43 -1 44 -1 M END > ZINC04353322 > 10_S_9_16_12_11 > -8.03247 > 0.00015479 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC04353322-143 $$$$ ZINC04353322 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -7.3826 7.4341 -0.0244 C 0 0 0 0 0 0 -6.1506 6.7534 0.0370 C 0 0 0 0 0 0 -6.0912 5.3628 -0.1865 C 0 0 0 0 0 0 -7.2846 4.6595 -0.4846 C 0 0 0 0 0 0 -8.5145 5.3432 -0.5455 C 0 0 0 0 0 0 -8.5762 6.7345 -0.3025 C 0 0 0 0 0 0 -9.8831 7.4769 -0.3754 C 0 0 0 0 0 0 -9.9076 8.6696 -0.6837 O 0 0 0 0 0 0 -10.9504 6.7689 -0.0116 N 0 0 0 0 0 0 -12.3163 7.2074 0.2021 C 0 0 1 0 0 0 -12.3508 8.2879 0.3479 H 0 0 0 0 0 0 -13.2140 6.8059 -0.9961 C 0 0 0 0 0 0 -12.8468 7.4920 -2.3336 C 0 0 0 0 0 0 -13.7499 7.0758 -3.4952 C 0 0 0 0 0 0 -14.4382 7.9687 -4.0387 O 0 0 0 0 0 0 -12.7135 6.5340 1.5286 C 0 0 0 0 0 0 -12.1253 5.4588 1.8158 O 0 0 0 0 0 0 -4.8221 4.7418 -0.1041 N 0 0 0 0 0 0 -4.7765 3.5020 -0.2234 N 0 0 0 0 0 0 -3.4893 2.9226 -0.1333 C 0 0 0 0 0 0 -3.2347 1.8649 0.7594 C 0 0 0 0 0 0 -2.0309 1.2854 0.8617 N 0 0 0 0 0 0 -3.4152 4.6449 -1.8473 H 0 0 0 0 0 0 -1.0912 1.7648 0.0661 C 0 0 0 0 0 0 -1.1925 2.7297 -0.8264 N 0 0 0 0 0 0 -2.3964 3.3187 -0.9357 C 0 0 0 0 0 0 -2.5347 4.3006 -1.8720 O 0 0 0 0 0 0 0.1298 1.1773 0.1665 N 0 0 0 0 0 0 -4.1809 1.3731 1.5663 N 0 0 0 0 0 0 -7.4235 8.5006 0.1474 H 0 0 0 0 0 0 -5.2517 7.3077 0.2612 H 0 0 0 0 0 0 -7.2832 3.5959 -0.6710 H 0 0 0 0 0 0 -9.4172 4.7952 -0.7816 H 0 0 0 0 0 0 -10.8361 5.8768 0.4608 H 0 0 0 0 0 0 -13.1893 5.7229 -1.1256 H 0 0 0 0 0 0 -14.2492 7.0482 -0.7530 H 0 0 0 0 0 0 -12.8902 8.5747 -2.2202 H 0 0 0 0 0 0 -11.8247 7.2479 -2.6171 H 0 0 0 0 0 0 0.1470 0.2789 0.6172 H 0 0 0 0 0 0 0.7551 1.3436 -0.6035 H 0 0 0 0 0 0 -3.9253 0.7289 2.2960 H 0 0 0 0 0 0 -5.0671 1.8498 1.6516 H 0 0 0 0 0 0 -13.7148 5.8781 -3.8561 O 0 5 0 0 0 0 -13.5306 7.1212 2.2693 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 26 2 0 0 0 20 21 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 27 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 39 1 0 0 0 28 40 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 M CHG 2 43 -1 44 -1 M END > ZINC04353322 > 10_S_9_16_12_11 > -121.965 > 5.98929e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC04353322-144 $$$$ ZINC04517673 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.9416 -7.3531 2.3209 C 0 0 0 0 0 0 -1.9971 -8.6015 1.6628 C 0 0 0 0 0 0 -1.6661 -8.7189 0.2939 C 0 0 0 0 0 0 -1.2769 -7.5576 -0.4112 C 0 0 0 0 0 0 -1.2216 -6.3160 0.2501 C 0 0 0 0 0 0 -1.5521 -6.1819 1.6305 C 0 0 0 0 0 0 -1.3960 -4.8005 1.9967 C 0 0 0 0 0 0 -0.9786 -4.1283 0.8750 C 0 0 0 0 0 0 -0.8840 -5.0408 -0.1665 N 0 0 0 0 0 0 -0.6196 -4.7616 -1.0974 H 0 0 0 0 0 0 -0.6669 -2.7077 0.6841 C 0 0 0 0 0 0 0.1425 -2.2707 -0.3841 C 0 0 0 0 0 0 0.4352 -0.9045 -0.5421 C 0 0 0 0 0 0 -0.0667 0.0586 0.3534 C 0 0 0 0 0 0 -0.8900 -0.3486 1.4455 C 0 0 0 0 0 0 -1.1710 -1.7388 1.5810 C 0 0 0 0 0 0 -1.3892 0.6033 2.3337 O 0 0 0 0 0 0 -2.2021 0.1393 3.4231 C 0 0 0 0 0 0 -2.7044 1.2479 4.3705 C 0 0 0 0 0 0 -3.8092 1.7847 4.1158 O 0 0 0 0 0 0 0.2647 1.3488 0.1283 N 0 0 0 0 0 0 1.3364 1.9701 0.9359 C 0 0 0 0 0 0 2.8157 1.6197 0.6369 C 0 0 0 0 0 0 3.1922 0.4276 0.7412 O 0 0 0 0 0 0 -0.7011 2.2310 -0.5615 C 0 0 0 0 0 0 -0.9120 2.0859 -2.0899 C 0 0 0 0 0 0 -0.7632 3.1147 -2.7953 O 0 0 0 0 0 0 -1.7267 -10.0597 -0.3989 C 0 0 0 0 0 0 -1.4252 -10.1301 -1.6127 O 0 0 0 0 0 0 -2.1985 -7.2866 3.3650 H 0 0 0 0 0 0 -2.2941 -9.4952 2.1930 H 0 0 0 0 0 0 -1.0262 -7.6552 -1.4565 H 0 0 0 0 0 0 -1.5674 -4.3784 2.9746 H 0 0 0 0 0 0 0.5631 -2.9686 -1.0881 H 0 0 0 0 0 0 1.0576 -0.5696 -1.3585 H 0 0 0 0 0 0 -1.7915 -2.0947 2.3839 H 0 0 0 0 0 0 -3.0810 -0.3746 3.0323 H 0 0 0 0 0 0 -1.6369 -0.5721 4.0263 H 0 0 0 0 0 0 1.2558 3.0553 0.9015 H 0 0 0 0 0 0 1.1632 1.7102 1.9802 H 0 0 0 0 0 0 -1.6772 2.0830 -0.0996 H 0 0 0 0 0 0 -0.4588 3.2759 -0.3750 H 0 0 0 0 0 0 -2.0637 1.4464 5.4310 O 0 5 0 0 0 0 3.5999 2.5717 0.3982 O 0 5 0 0 0 0 -1.3149 0.9898 -2.5482 O 0 5 0 0 0 0 -2.0763 -11.0677 0.2599 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 M CHG 4 43 -1 44 -1 45 -1 46 -1 M END > ZINC04517673 > 233.079 > 6.3221e-05 > 1 > ZINC04517673-145 $$$$ ZINC04522265 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -3.3787 -0.5242 1.1295 C 0 0 0 0 0 0 -3.1025 0.7665 0.6051 O 0 0 0 0 0 0 -4.1655 1.6096 0.3489 C 0 0 0 0 0 0 -5.5149 1.2714 0.6227 C 0 0 0 0 0 0 -6.5625 2.1695 0.3320 C 0 0 0 0 0 0 -6.2593 3.4232 -0.2218 C 0 0 0 0 0 0 -4.9335 3.7511 -0.5517 C 0 0 0 0 0 0 -3.8760 2.8573 -0.2536 C 0 0 0 0 0 0 -2.5786 3.1533 -0.5872 O 0 0 0 0 0 0 -1.8007 3.6053 0.5096 C 0 0 0 0 0 0 -4.6843 5.2923 -1.4416 S 0 0 0 0 0 0 -3.2955 5.7615 -1.3281 O 0 0 0 0 0 0 -5.8006 6.2068 -1.1567 O 0 0 0 0 0 0 -4.8718 4.8578 -3.1037 N 0 0 0 0 0 0 -6.0223 4.6388 -3.7655 C 0 0 0 0 0 0 -6.3940 5.5370 -4.7855 C 0 0 0 0 0 0 -7.5976 5.3600 -5.4965 C 0 0 0 0 0 0 -8.4227 4.2540 -5.1923 C 0 0 0 0 0 0 -8.0699 3.3466 -4.1711 C 0 0 0 0 0 0 -6.8516 3.5315 -3.4768 C 0 0 0 0 0 0 -8.9860 2.1931 -3.8693 C 0 0 0 0 0 0 -9.7142 1.7235 -4.7387 O 0 0 0 0 0 0 -9.0269 1.7947 -2.6058 N 0 0 0 0 0 0 -7.9719 6.3285 -6.5768 C 0 0 0 0 0 0 -7.1328 6.9479 -7.2211 O 0 0 0 0 0 0 -9.2710 6.5357 -6.7468 N 0 0 0 0 0 0 -7.9713 1.7779 0.4209 C 0 0 0 0 0 0 -8.4253 0.5167 0.3417 C 0 0 0 0 0 0 -9.9177 0.1545 0.3316 C 0 0 0 0 0 0 -10.4740 0.3122 -0.7781 O 0 0 0 0 0 0 -2.4432 -1.0687 1.2551 H 0 0 0 0 0 0 -3.8583 -0.4636 2.1074 H 0 0 0 0 0 0 -4.0082 -1.1038 0.4526 H 0 0 0 0 0 0 -5.7762 0.3125 1.0423 H 0 0 0 0 0 0 -7.0527 4.1081 -0.4851 H 0 0 0 0 0 0 -0.8173 3.9117 0.1540 H 0 0 0 0 0 0 -2.2631 4.4665 0.9942 H 0 0 0 0 0 0 -1.6582 2.8217 1.2541 H 0 0 0 0 0 0 -4.1857 5.3578 -3.6434 H 0 0 0 0 0 0 -5.7664 6.3848 -5.0222 H 0 0 0 0 0 0 -9.3374 4.0820 -5.7420 H 0 0 0 0 0 0 -6.5511 2.8048 -2.7389 H 0 0 0 0 0 0 -9.7025 1.0964 -2.2628 H 0 0 0 0 0 0 -8.4402 2.2013 -1.9017 H 0 0 0 0 0 0 -9.9271 6.0433 -6.1627 H 0 0 0 0 0 0 -9.5625 7.1993 -7.4433 H 0 0 0 0 0 0 -8.7017 2.5671 0.5407 H 0 0 0 0 0 0 -7.7475 -0.3140 0.2410 H 0 0 0 0 0 0 -10.3972 -0.2418 1.4111 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC04522265 > -91.7507 > 8.36004e-05 > 1 > ZINC04522265-146 $$$$ ZINC04621338 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.8499 -4.2942 2.9977 C 0 0 0 0 0 0 -4.3614 -5.5842 2.6645 C 0 0 0 0 0 0 -4.8029 -5.6742 1.3708 C 0 0 0 0 0 0 -4.6317 -4.1422 0.5435 S 0 0 0 0 0 0 -3.9145 -3.4042 1.9555 C 0 0 0 0 0 0 -3.4580 -1.9847 1.9221 C 0 0 0 0 0 0 -2.1974 -1.7953 1.0666 C 0 0 0 0 0 0 -1.7302 -0.3334 1.0028 C 0 0 0 0 0 0 -0.4874 -0.1441 0.1109 C 0 0 1 0 0 0 0.2790 -0.8726 0.3806 H 0 0 0 0 0 0 -0.8153 -0.2389 -1.4090 C 0 0 0 0 0 0 -0.7186 1.1856 -2.0134 C 0 0 0 0 0 0 -0.0321 1.9705 -0.9351 C 0 0 0 0 0 0 0.0996 1.2415 0.2314 C 0 0 0 0 0 0 0.7636 1.8654 1.2905 C 0 0 0 0 0 0 1.2275 3.1198 1.1668 N 0 0 0 0 0 0 1.0261 3.7085 -0.0089 C 0 0 0 0 0 0 0.4230 3.2251 -1.0840 N 0 0 0 0 0 0 1.4872 4.9796 -0.1240 N 0 0 0 0 0 0 0.9752 1.2545 2.4560 N 0 0 0 0 0 0 -5.3880 -6.8226 0.6445 C 0 0 0 0 0 0 -5.7564 -7.8142 1.2756 O 0 0 0 0 0 0 -5.4134 -6.7338 -0.6863 N 0 0 0 0 0 0 -5.7149 -7.7532 -1.6749 C 0 0 1 0 0 0 -5.6180 -8.7464 -1.2347 H 0 0 0 0 0 0 -7.1457 -7.5657 -2.2428 C 0 0 0 0 0 0 -8.2809 -7.7634 -1.2086 C 0 0 0 0 0 0 -9.6870 -7.6464 -1.8027 C 0 0 0 0 0 0 -9.9507 -6.6367 -2.4936 O 0 0 0 0 0 0 -4.6015 -7.5911 -2.7290 C 0 0 0 0 0 0 -4.0760 -6.4514 -2.8316 O 0 0 0 0 0 0 -3.4537 -4.0729 3.9769 H 0 0 0 0 0 0 -4.3887 -6.4090 3.3609 H 0 0 0 0 0 0 -3.2729 -1.6354 2.9381 H 0 0 0 0 0 0 -4.2642 -1.3641 1.5287 H 0 0 0 0 0 0 -2.3974 -2.1636 0.0597 H 0 0 0 0 0 0 -1.3964 -2.4213 1.4618 H 0 0 0 0 0 0 -1.5086 -0.0054 2.0186 H 0 0 0 0 0 0 -2.5419 0.3046 0.6499 H 0 0 0 0 0 0 -0.0505 -0.8579 -1.8799 H 0 0 0 0 0 0 -1.7705 -0.7167 -1.6291 H 0 0 0 0 0 0 -0.1532 1.2049 -2.9451 H 0 0 0 0 0 0 -1.7072 1.6087 -2.1917 H 0 0 0 0 0 0 1.6609 5.4507 0.7461 H 0 0 0 0 0 0 1.0890 5.5061 -0.8820 H 0 0 0 0 0 0 0.8106 0.2642 2.5361 H 0 0 0 0 0 0 1.6088 1.6803 3.1116 H 0 0 0 0 0 0 -4.9101 -5.9894 -1.1613 H 0 0 0 0 0 0 -7.2339 -6.5764 -2.6937 H 0 0 0 0 0 0 -7.2913 -8.2733 -3.0596 H 0 0 0 0 0 0 -8.1805 -8.7394 -0.7350 H 0 0 0 0 0 0 -8.2002 -7.0224 -0.4155 H 0 0 0 0 0 0 -10.5043 -8.5533 -1.5251 O 0 5 0 0 0 0 -4.2357 -8.6027 -3.3657 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 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 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04621338 > 9_S_14_11_8_10 > 24_S_23_30_26_25 > -117.743 > 6.83143e-05 > 1 > 9_S_14_11_8_10 > 24_S_23_30_26_25 > 9_S_14_11_8_10 > 24_S_23_30_26_25 > ZINC04621338-147 $$$$ ZINC04621341 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.6220 -3.5115 1.1516 C 0 0 0 0 0 0 5.0790 -4.7053 1.7429 C 0 0 0 0 0 0 4.5472 -5.9536 1.3436 C 0 0 0 0 0 0 3.5681 -5.9864 0.3267 C 0 0 0 0 0 0 3.1105 -4.7936 -0.2673 C 0 0 0 0 0 0 3.6354 -3.5516 0.1450 C 0 0 0 0 0 0 3.1379 -2.2679 -0.4862 C 0 0 0 0 0 0 1.8281 -1.7849 0.1570 C 0 0 0 0 0 0 1.3344 -0.4392 -0.4099 C 0 0 1 0 0 0 2.1442 0.2922 -0.3855 H 0 0 0 0 0 0 0.7531 -0.5660 -1.8495 C 0 0 0 0 0 0 -0.7870 -0.4078 -1.7627 C 0 0 0 0 0 0 -0.9993 0.1364 -0.3818 C 0 0 0 0 0 0 0.1640 0.1203 0.3629 C 0 0 0 0 0 0 0.0875 0.6450 1.6568 C 0 0 0 0 0 0 -1.0740 1.1230 2.1329 N 0 0 0 0 0 0 -2.1171 1.0731 1.3103 C 0 0 0 0 0 0 -2.1712 0.6089 0.0704 N 0 0 0 0 0 0 -3.2884 1.5460 1.8056 N 0 0 0 0 0 0 1.1453 0.7075 2.4641 N 0 0 0 0 0 0 5.0380 -7.2384 1.9552 C 0 0 0 0 0 0 4.9830 -8.2934 1.3206 O 0 0 0 0 0 0 5.4441 -7.1414 3.2200 N 0 0 0 0 0 0 5.8118 -8.1918 4.1510 C 0 0 1 0 0 0 5.4012 -9.1480 3.8241 H 0 0 0 0 0 0 7.3531 -8.2976 4.2826 C 0 0 0 0 0 0 8.0827 -8.7299 2.9880 C 0 0 0 0 0 0 9.5975 -8.8609 3.1571 C 0 0 0 0 0 0 10.1124 -9.9707 2.8923 O 0 0 0 0 0 0 5.1015 -7.7929 5.4575 C 0 0 0 0 0 0 4.8809 -6.5658 5.6300 O 0 0 0 0 0 0 5.0381 -2.5706 1.4797 H 0 0 0 0 0 0 5.8439 -4.6622 2.5068 H 0 0 0 0 0 0 3.1689 -6.9393 0.0091 H 0 0 0 0 0 0 2.3554 -4.8409 -1.0372 H 0 0 0 0 0 0 3.0081 -2.4354 -1.5552 H 0 0 0 0 0 0 3.9088 -1.5025 -0.3885 H 0 0 0 0 0 0 2.0028 -1.6886 1.2288 H 0 0 0 0 0 0 1.0554 -2.5478 0.0498 H 0 0 0 0 0 0 1.0460 -1.4790 -2.3679 H 0 0 0 0 0 0 1.1425 0.2637 -2.4406 H 0 0 0 0 0 0 -1.1821 0.2662 -2.5226 H 0 0 0 0 0 0 -1.2913 -1.3705 -1.8464 H 0 0 0 0 0 0 -4.1095 1.2266 1.3228 H 0 0 0 0 0 0 -3.3243 1.6111 2.8083 H 0 0 0 0 0 0 1.9104 0.0795 2.2761 H 0 0 0 0 0 0 0.9432 0.8610 3.4389 H 0 0 0 0 0 0 5.2433 -6.3045 3.7594 H 0 0 0 0 0 0 7.7578 -7.3445 4.6258 H 0 0 0 0 0 0 7.5866 -9.0150 5.0701 H 0 0 0 0 0 0 7.6826 -9.6806 2.6372 H 0 0 0 0 0 0 7.9078 -8.0053 2.1950 H 0 0 0 0 0 0 10.2338 -7.8426 3.5094 O 0 5 0 0 0 0 4.7246 -8.7016 6.2279 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 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 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04621341 > 9_S_14_11_8_10 > 24_S_23_30_26_25 > -118.735 > 5.81831e-05 > 1 > 9_S_14_11_8_10 > 24_S_23_30_26_25 > 9_S_14_11_8_10 > 24_S_23_30_26_25 > ZINC04621341-148 $$$$ ZINC04627872 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.2351 5.1096 1.2697 C 0 0 0 0 0 0 5.0732 3.9142 0.4441 N 0 0 0 0 0 0 6.3200 3.4000 -0.1338 C 0 0 0 0 0 0 6.3072 3.2349 -1.6477 C 0 0 0 0 0 0 5.9360 4.2980 -2.4949 C 0 0 0 0 0 0 5.9083 4.1848 -3.8344 N 0 0 0 0 0 0 6.2456 2.9822 -4.3551 C 0 0 0 0 0 0 6.6208 1.9099 -3.4766 C 0 0 0 0 0 0 6.6553 2.0290 -2.1271 N 0 0 0 0 0 0 6.9504 0.7116 -4.1402 C 0 0 0 0 0 0 6.9221 0.5392 -5.4608 N 0 0 0 0 0 0 6.5581 1.6199 -6.1479 C 0 0 0 0 0 0 6.2235 2.8200 -5.6883 N 0 0 0 0 0 0 6.5240 1.4821 -7.4662 N 0 0 0 0 0 0 7.3211 -0.3669 -3.4343 N 0 0 0 0 0 0 3.8551 3.3583 0.2067 C 0 0 0 0 0 0 2.6723 4.1237 0.3385 C 0 0 0 0 0 0 1.4090 3.5527 0.0889 C 0 0 0 0 0 0 1.2945 2.1988 -0.2873 C 0 0 0 0 0 0 2.4709 1.4308 -0.4347 C 0 0 0 0 0 0 3.7331 2.0035 -0.1842 C 0 0 0 0 0 0 -0.0589 1.6111 -0.5669 C 0 0 0 0 0 0 -0.9828 2.3045 -0.9885 O 0 0 0 0 0 0 -0.2000 0.3196 -0.2525 N 0 0 0 0 0 0 -1.4346 -0.4448 -0.3746 C 0 0 1 0 0 0 -2.0134 -0.0477 -1.2120 H 0 0 0 0 0 0 -1.1312 -1.9259 -0.6816 C 0 0 0 0 0 0 -0.3405 -2.1377 -1.9844 C 0 0 0 0 0 0 -0.0983 -3.6206 -2.2876 C 0 0 0 0 0 0 0.6482 -3.7258 -3.4797 O 0 0 0 0 0 0 -2.2694 -0.2594 0.9053 C 0 0 0 0 0 0 -1.5517 -0.7600 2.0200 O 0 0 0 0 0 0 4.5282 5.1080 2.1008 H 0 0 0 0 0 0 6.2327 5.1732 1.7060 H 0 0 0 0 0 0 5.0653 6.0097 0.6775 H 0 0 0 0 0 0 7.1562 4.0577 0.1052 H 0 0 0 0 0 0 6.5557 2.4431 0.3343 H 0 0 0 0 0 0 5.6451 5.2547 -2.0869 H 0 0 0 0 0 0 6.2384 2.2508 -8.0506 H 0 0 0 0 0 0 6.7463 0.5995 -7.8962 H 0 0 0 0 0 0 7.3528 -1.2687 -3.8808 H 0 0 0 0 0 0 7.2089 -0.3289 -2.4318 H 0 0 0 0 0 0 2.7125 5.1661 0.6149 H 0 0 0 0 0 0 0.5195 4.1598 0.1829 H 0 0 0 0 0 0 2.4193 0.3997 -0.7526 H 0 0 0 0 0 0 4.6058 1.3790 -0.3005 H 0 0 0 0 0 0 0.5680 -0.1320 0.2161 H 0 0 0 0 0 0 -0.5815 -2.3708 0.1491 H 0 0 0 0 0 0 -2.0734 -2.4717 -0.7434 H 0 0 0 0 0 0 -0.8784 -1.6800 -2.8160 H 0 0 0 0 0 0 0.6204 -1.6254 -1.9246 H 0 0 0 0 0 0 0.4504 -4.0970 -1.4736 H 0 0 0 0 0 0 -1.0446 -4.1513 -2.4029 H 0 0 0 0 0 0 0.7881 -4.6399 -3.6801 H 0 0 0 0 0 0 -2.5023 0.7956 1.0623 H 0 0 0 0 0 0 -3.2222 -0.7840 0.8200 H 0 0 0 0 0 0 -2.0272 -0.5419 2.8081 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 16 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC04627872 > 25_S_24_31_27_26 > -62.2776 > 0.000119681 > 1 > 25_S_24_31_27_26 > 25_S_24_31_27_26 > ZINC04627872-149 $$$$ ZINC04627875 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.7789 2.1231 1.1598 C 0 0 0 0 0 0 0.2391 1.4128 0.3880 N 0 0 0 0 0 0 1.3296 2.2573 -0.1110 C 0 0 0 0 0 0 1.5378 2.2136 -1.6187 C 0 0 0 0 0 0 0.4698 2.4390 -2.5100 C 0 0 0 0 0 0 0.6196 2.4155 -3.8461 N 0 0 0 0 0 0 1.8577 2.1413 -4.3186 C 0 0 0 0 0 0 2.9338 1.9113 -3.3958 C 0 0 0 0 0 0 2.7827 1.9499 -2.0499 N 0 0 0 0 0 0 4.1708 1.6361 -4.0113 C 0 0 0 0 0 0 4.3703 1.5765 -5.3273 N 0 0 0 0 0 0 3.2839 1.8159 -6.0584 C 0 0 0 0 0 0 2.0529 2.0964 -5.6471 N 0 0 0 0 0 0 3.4507 1.7681 -7.3730 N 0 0 0 0 0 0 5.2571 1.4029 -3.2603 N 0 0 0 0 0 0 0.1572 0.0771 0.1416 C 0 0 0 0 0 0 1.3052 -0.6761 -0.2030 C 0 0 0 0 0 0 1.2187 -2.0602 -0.4501 C 0 0 0 0 0 0 -0.0208 -2.7298 -0.3478 C 0 0 0 0 0 0 -1.1717 -1.9829 -0.0245 C 0 0 0 0 0 0 -1.0835 -0.5990 0.2229 C 0 0 0 0 0 0 -0.1358 -4.2045 -0.6151 C 0 0 0 0 0 0 -1.1622 -4.6791 -1.0973 O 0 0 0 0 0 0 0.9175 -4.9337 -0.2283 N 0 0 0 0 0 0 1.0262 -6.3867 -0.3528 C 0 0 0 0 0 0 2.3859 -6.8784 0.1636 C 0 0 0 0 0 0 2.5204 -8.6780 0.0167 S 0 0 0 0 0 0 1.4077 -9.1542 0.8473 O 0 0 0 0 0 0 2.3636 -8.8973 -1.4261 O 0 0 0 0 0 0 -1.1461 1.5038 1.9798 H 0 0 0 0 0 0 -0.3916 3.0391 1.6073 H 0 0 0 0 0 0 -1.6254 2.3865 0.5245 H 0 0 0 0 0 0 1.1629 3.3015 0.1547 H 0 0 0 0 0 0 2.2544 1.9718 0.3926 H 0 0 0 0 0 0 -0.5261 2.6347 -2.1409 H 0 0 0 0 0 0 2.6484 1.8249 -7.9786 H 0 0 0 0 0 0 4.3253 1.4501 -7.7566 H 0 0 0 0 0 0 6.0299 0.9181 -3.6863 H 0 0 0 0 0 0 5.0819 1.2264 -2.2813 H 0 0 0 0 0 0 2.2751 -0.2095 -0.2814 H 0 0 0 0 0 0 2.1123 -2.6009 -0.7265 H 0 0 0 0 0 0 -2.1298 -2.4801 0.0350 H 0 0 0 0 0 0 -1.9925 -0.0698 0.4626 H 0 0 0 0 0 0 1.6803 -4.4475 0.2092 H 0 0 0 0 0 0 0.2211 -6.8676 0.2059 H 0 0 0 0 0 0 0.8971 -6.6814 -1.3960 H 0 0 0 0 0 0 3.2230 -6.4957 -0.4110 H 0 0 0 0 0 0 2.5372 -6.6806 1.2198 H 0 0 0 0 0 0 3.8632 -8.9320 0.5527 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC04627875 > -98.5954 > 6.82231e-05 > 1 > ZINC04627875-150 $$$$ ZINC04627877 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.3559 -1.0025 -1.0894 C 0 0 0 0 0 0 -6.1239 -1.4777 -0.4651 N 0 0 0 0 0 0 -6.1685 -2.8603 0.0216 C 0 0 0 0 0 0 -5.8818 -3.0152 1.5085 C 0 0 0 0 0 0 -6.7079 -2.4062 2.4734 C 0 0 0 0 0 0 -6.4868 -2.5156 3.7951 N 0 0 0 0 0 0 -5.3970 -3.2230 4.1760 C 0 0 0 0 0 0 -4.5625 -3.8321 3.1787 C 0 0 0 0 0 0 -4.8049 -3.7425 1.8486 N 0 0 0 0 0 0 -3.4567 -4.5308 3.7023 C 0 0 0 0 0 0 -3.1761 -4.6477 4.9998 N 0 0 0 0 0 0 -4.0411 -4.0380 5.8064 C 0 0 0 0 0 0 -5.1280 -3.3447 5.4867 N 0 0 0 0 0 0 -3.7860 -4.1352 7.1040 N 0 0 0 0 0 0 -2.5902 -5.1333 2.8754 N 0 0 0 0 0 0 -5.0421 -0.6718 -0.2915 C 0 0 0 0 0 0 -5.1850 0.7353 -0.2485 C 0 0 0 0 0 0 -4.0660 1.5702 -0.0576 C 0 0 0 0 0 0 -2.7761 1.0210 0.0981 C 0 0 0 0 0 0 -2.6243 -0.3829 0.0372 C 0 0 0 0 0 0 -3.7436 -1.2155 -0.1510 C 0 0 0 0 0 0 -1.5901 1.9271 0.2883 C 0 0 0 0 0 0 -1.6159 3.1022 -0.0784 O 0 0 0 0 0 0 -0.5490 1.3872 0.9087 N 0 0 0 0 0 0 0.7292 1.9963 1.2028 C 0 0 0 0 0 0 1.6080 0.7454 2.1595 S 0 0 0 0 0 0 1.2449 1.0848 3.5392 O 0 0 0 0 0 0 0.9889 -0.4959 1.6610 O 0 0 0 0 0 0 -7.1364 -0.2938 -1.8895 H 0 0 0 0 0 0 -7.9267 -1.8173 -1.5359 H 0 0 0 0 0 0 -7.9889 -0.5038 -0.3545 H 0 0 0 0 0 0 -7.1475 -3.3027 -0.1641 H 0 0 0 0 0 0 -5.4623 -3.4632 -0.5510 H 0 0 0 0 0 0 -7.5588 -1.8119 2.1760 H 0 0 0 0 0 0 -4.2697 -3.5049 7.7218 H 0 0 0 0 0 0 -2.8656 -4.4422 7.3734 H 0 0 0 0 0 0 -1.6544 -5.2350 3.2349 H 0 0 0 0 0 0 -2.6512 -4.7988 1.9239 H 0 0 0 0 0 0 -6.1541 1.1991 -0.3444 H 0 0 0 0 0 0 -4.1951 2.6426 -0.0235 H 0 0 0 0 0 0 -1.6470 -0.8365 0.1355 H 0 0 0 0 0 0 -3.5767 -2.2807 -0.1890 H 0 0 0 0 0 0 -0.5330 0.4096 1.2075 H 0 0 0 0 0 0 1.2995 2.1606 0.2936 H 0 0 0 0 0 0 0.6774 2.9073 1.7920 H 0 0 0 0 0 0 3.0114 0.9582 1.7910 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 46 1 0 0 0 M CHG 1 46 -1 M END > ZINC04627877 > -129.004 > 0.000174229 > 1 > ZINC04627877-151 $$$$ ZINC04628105 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.3220 -0.0428 0.4180 C 0 0 0 0 0 0 0.1342 0.7144 0.4082 C 0 0 0 0 0 0 0.1500 2.0565 -0.0209 C 0 0 0 0 0 0 1.3652 2.6314 -0.4522 C 0 0 0 0 0 0 2.5524 1.8729 -0.4405 C 0 0 0 0 0 0 2.5440 0.5321 0.0083 C 0 0 0 0 0 0 3.8026 -0.2929 0.0183 C 0 0 0 0 0 0 3.7468 -1.5174 -0.1071 O 0 0 0 0 0 0 4.9207 0.3915 0.2513 N 0 0 0 0 0 0 6.2585 -0.1022 0.5186 C 0 0 1 0 0 0 6.2239 -1.1477 0.8280 H 0 0 0 0 0 0 7.1596 0.0487 -0.7335 C 0 0 0 0 0 0 6.7246 -0.8103 -1.9449 C 0 0 0 0 0 0 7.6464 -0.6634 -3.1565 C 0 0 0 0 0 0 8.2018 -1.6995 -3.5862 O 0 0 0 0 0 0 6.7245 0.7352 1.7238 C 0 0 0 0 0 0 6.2139 1.8788 1.8495 O 0 0 0 0 0 0 -0.9969 2.7579 -0.0040 N 0 0 0 0 0 0 -1.2053 4.1653 -0.3128 C 0 0 0 0 0 0 -2.6282 4.6326 -0.0200 C 0 0 0 0 0 0 -3.4263 3.7871 0.6455 N 0 0 0 0 0 0 -4.6790 4.2404 0.8921 C 0 0 0 0 0 0 -5.6366 3.4869 1.5898 C 0 0 0 0 0 0 -6.8671 3.9336 1.8697 N 0 0 0 0 0 0 -7.1416 5.1399 1.4126 C 0 0 0 0 0 0 -6.3567 5.9583 0.7473 N 0 0 0 0 0 0 -5.1076 5.5336 0.4687 C 0 0 0 0 0 0 -4.2074 6.2990 -0.2032 N 0 0 0 0 0 0 -2.9642 5.8541 -0.4502 N 0 0 0 0 0 0 -8.3869 5.6057 1.6774 N 0 0 0 0 0 0 -5.3324 2.2628 2.0354 N 0 0 0 0 0 0 1.3064 -1.0721 0.7468 H 0 0 0 0 0 0 -0.7831 0.2496 0.7351 H 0 0 0 0 0 0 1.4135 3.6532 -0.7952 H 0 0 0 0 0 0 3.4755 2.3240 -0.7786 H 0 0 0 0 0 0 4.8735 1.3498 0.5854 H 0 0 0 0 0 0 7.2039 1.0977 -1.0296 H 0 0 0 0 0 0 8.1807 -0.2225 -0.4627 H 0 0 0 0 0 0 6.6816 -1.8606 -1.6583 H 0 0 0 0 0 0 5.7223 -0.5325 -2.2658 H 0 0 0 0 0 0 -1.8371 2.3430 0.3803 H 0 0 0 0 0 0 -0.5138 4.7741 0.2707 H 0 0 0 0 0 0 -0.9847 4.3411 -1.3663 H 0 0 0 0 0 0 -8.5421 6.5910 1.5434 H 0 0 0 0 0 0 -8.9233 5.1125 2.3709 H 0 0 0 0 0 0 -4.3463 2.0424 1.9917 H 0 0 0 0 0 0 -5.8630 1.8834 2.7998 H 0 0 0 0 0 0 7.7571 0.4733 -3.6677 O 0 5 0 0 0 0 7.5140 0.2118 2.5386 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC04628105 > 10_S_9_16_12_11 > -99.5187 > 7.30974e-05 > 1 > 10_S_9_16_12_11 > 10_S_9_16_12_11 > ZINC04628105-152 $$$$ ZINC04633271 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5384 7.9871 1.7367 C 0 0 0 0 0 0 -1.8367 6.6202 1.8224 C 0 0 0 0 0 0 -1.1419 5.7063 1.0010 C 0 0 0 0 0 0 -0.1820 6.1221 0.1397 N 0 0 0 0 0 0 0.0997 7.4299 0.0606 C 0 0 0 0 0 0 -0.5459 8.4201 0.8366 C 0 0 0 0 0 0 -0.2489 9.7343 0.7395 N 0 0 0 0 0 0 0.7074 10.3599 -0.1605 C 0 0 0 0 0 0 0.7636 11.8778 -0.0357 C 0 0 0 0 0 0 1.7522 12.6136 -0.7188 C 0 0 0 0 0 0 1.8436 13.9536 -0.6460 N 0 0 0 0 0 0 0.9290 14.5896 0.1227 C 0 0 0 0 0 0 -0.0724 13.8277 0.8128 C 0 0 0 0 0 0 -0.1621 12.4785 0.7391 N 0 0 0 0 0 0 -0.9663 14.6057 1.5748 C 0 0 0 0 0 0 -0.9297 15.9351 1.6680 N 0 0 0 0 0 0 0.0546 16.5054 0.9773 C 0 0 0 0 0 0 0.9792 15.9295 0.2182 N 0 0 0 0 0 0 0.1208 17.8280 1.0532 N 0 0 0 0 0 0 -1.9504 14.0140 2.2672 N 0 0 0 0 0 0 -1.4612 4.2316 1.0815 C 0 0 0 0 0 0 -2.1709 3.7889 1.9896 O 0 0 0 0 0 0 -0.9347 3.4909 0.1079 N 0 0 0 0 0 0 -0.9852 2.0478 -0.0643 C 0 0 1 0 0 0 -1.2446 1.5739 0.8835 H 0 0 0 0 0 0 -2.0390 1.6502 -1.1319 C 0 0 0 0 0 0 -3.4828 2.1249 -0.8246 C 0 0 0 0 0 0 -4.5284 1.6887 -1.8546 C 0 0 0 0 0 0 -4.4643 0.5258 -2.3111 O 0 0 0 0 0 0 0.4530 1.6265 -0.4087 C 0 0 0 0 0 0 1.1299 2.4321 -1.0945 O 0 0 0 0 0 0 -2.0708 8.6919 2.3575 H 0 0 0 0 0 0 -2.5970 6.2565 2.4984 H 0 0 0 0 0 0 0.8710 7.6919 -0.6485 H 0 0 0 0 0 0 -0.7688 10.4047 1.2914 H 0 0 0 0 0 0 1.7018 9.9554 0.0349 H 0 0 0 0 0 0 0.4522 10.1065 -1.1908 H 0 0 0 0 0 0 2.4858 12.1174 -1.3372 H 0 0 0 0 0 0 0.8471 18.3278 0.5677 H 0 0 0 0 0 0 -0.5333 18.3400 1.6213 H 0 0 0 0 0 0 -2.7266 14.5654 2.5924 H 0 0 0 0 0 0 -2.1158 13.0367 2.0698 H 0 0 0 0 0 0 -0.2351 3.9217 -0.4880 H 0 0 0 0 0 0 -1.7355 2.0375 -2.1050 H 0 0 0 0 0 0 -2.0343 0.5643 -1.2356 H 0 0 0 0 0 0 -3.7967 1.7464 0.1468 H 0 0 0 0 0 0 -3.5143 3.2114 -0.7626 H 0 0 0 0 0 0 -5.4154 2.5221 -2.1485 O 0 5 0 0 0 0 0.8885 0.5609 0.0791 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC04633271 > 24_S_23_30_26_25 > -58.0856 > 6.80005e-05 > 1 > 24_S_23_30_26_25 > 24_S_23_30_26_25 > ZINC04633271-153 $$$$ ZINC04633784 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1744 1.2818 -0.5379 C 0 0 0 0 0 0 0.9719 2.0967 -0.4538 C 0 0 0 0 0 0 2.2516 1.5172 -0.2648 C 0 0 0 0 0 0 2.3522 0.1150 -0.1703 C 0 0 0 0 0 0 1.2057 -0.6996 -0.2539 C 0 0 0 0 0 0 -0.0718 -0.1208 -0.4275 C 0 0 0 0 0 0 -1.3065 -0.9744 -0.5383 C 0 0 0 0 0 0 -2.2841 -0.5752 -1.1734 O 0 0 0 0 0 0 -1.2712 -2.1113 0.1541 N 0 0 0 0 0 0 -2.3393 -3.0592 0.4121 C 0 0 1 0 0 0 -3.3104 -2.5903 0.2482 H 0 0 0 0 0 0 -2.1985 -4.3084 -0.4950 C 0 0 0 0 0 0 -2.3631 -4.0259 -2.0078 C 0 0 0 0 0 0 -2.2631 -5.2804 -2.8775 C 0 0 0 0 0 0 -1.2071 -5.9489 -2.8156 O 0 0 0 0 0 0 -2.2090 -3.3629 1.9159 C 0 0 0 0 0 0 -1.0632 -3.2379 2.4212 O 0 0 0 0 0 0 3.4238 2.2371 -0.1704 O 0 0 0 0 0 0 3.3421 3.6528 -0.2000 C 0 0 0 0 0 0 4.7599 4.2161 -0.0384 C 0 0 0 0 0 0 4.8064 5.7562 -0.0864 C 0 0 1 0 0 0 4.3466 6.1233 -1.0053 H 0 0 0 0 0 0 4.1438 6.4214 1.1538 C 0 0 0 0 0 0 5.1188 7.3785 1.6745 N 0 0 0 0 0 0 6.2814 7.2546 1.0344 C 0 0 0 0 0 0 6.1937 6.3475 -0.0005 C 0 0 0 0 0 0 7.3476 6.1596 -0.7683 C 0 0 0 0 0 0 8.4823 6.8128 -0.4634 N 0 0 0 0 0 0 8.4296 7.6371 0.5803 C 0 0 0 0 0 0 7.3993 7.9046 1.3726 N 0 0 0 0 0 0 9.5898 8.2783 0.8858 N 0 0 0 0 0 0 7.3905 5.3445 -1.8246 N 0 0 0 0 0 0 -1.1473 1.7285 -0.6863 H 0 0 0 0 0 0 0.8355 3.1623 -0.5406 H 0 0 0 0 0 0 3.3184 -0.3461 -0.0317 H 0 0 0 0 0 0 1.3094 -1.7742 -0.1867 H 0 0 0 0 0 0 -0.5422 -2.2697 0.8436 H 0 0 0 0 0 0 -1.2330 -4.7840 -0.3175 H 0 0 0 0 0 0 -2.9463 -5.0432 -0.1943 H 0 0 0 0 0 0 -3.3229 -3.5443 -2.1920 H 0 0 0 0 0 0 -1.5955 -3.3341 -2.3492 H 0 0 0 0 0 0 2.9175 3.9852 -1.1486 H 0 0 0 0 0 0 2.7002 4.0083 0.6075 H 0 0 0 0 0 0 5.1885 3.8574 0.8984 H 0 0 0 0 0 0 5.3756 3.7964 -0.8323 H 0 0 0 0 0 0 3.2100 6.9193 0.8884 H 0 0 0 0 0 0 3.9221 5.6884 1.9313 H 0 0 0 0 0 0 5.1140 7.6995 2.6298 H 0 0 0 0 0 0 9.6407 8.6777 1.8070 H 0 0 0 0 0 0 10.4240 7.8904 0.4802 H 0 0 0 0 0 0 8.2833 5.1413 -2.2438 H 0 0 0 0 0 0 6.6369 4.7007 -2.0049 H 0 0 0 0 0 0 -3.2302 -5.5375 -3.6295 O 0 5 0 0 0 0 -3.2460 -3.6387 2.5561 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 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 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04633784 > 10_S_9_16_12_11 > 21_R_23_26_20_22 > -111.641 > 0.000113034 > 1 > 10_S_9_16_12_11 > 21_R_23_26_20_22 > 10_S_9_16_12_11 > 21_R_23_26_20_22 > ZINC04633784-154 $$$$