ZINC04642455 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.2125 3.3640 1.6937 C 0 0 0 0 0 0 -2.9517 2.6222 1.2345 C 0 0 0 0 0 0 -3.2560 1.2267 0.6787 C 0 0 0 0 0 0 -2.0248 0.6357 0.2868 O 0 0 0 0 0 0 -2.0185 -0.6380 -0.2532 C 0 0 0 0 0 0 -3.2155 -1.3813 -0.4301 C 0 0 0 0 0 0 -3.1942 -2.6747 -0.9801 C 0 0 0 0 0 0 -1.9752 -3.2521 -1.3649 C 0 0 0 0 0 0 -0.7792 -2.5330 -1.1982 C 0 0 0 0 0 0 -0.7767 -1.2267 -0.6454 C 0 0 0 0 0 0 0.5515 -0.5131 -0.4963 C 0 0 0 0 0 0 0.6000 0.7873 0.0487 N 0 0 0 0 0 0 1.6975 1.5387 0.2404 C 0 0 0 0 0 0 1.6458 2.6682 0.7245 O 0 0 0 0 0 0 2.9475 0.8688 -0.1871 C 0 0 0 0 0 0 2.8666 -0.4264 -0.7261 C 0 0 0 0 0 0 1.6547 -1.1070 -0.8747 N 0 0 0 0 0 0 4.0489 -0.8761 -1.0526 N 0 0 0 0 0 0 4.8444 0.1713 -0.7008 N 0 0 3 0 0 0 4.2016 1.2496 -0.1703 N 0 0 0 0 0 0 -4.9130 3.5013 0.8693 H 0 0 0 0 0 0 -4.7270 2.8174 2.4847 H 0 0 0 0 0 0 -3.9616 4.3513 2.0828 H 0 0 0 0 0 0 -2.2577 2.5370 2.0718 H 0 0 0 0 0 0 -2.4418 3.2139 0.4730 H 0 0 0 0 0 0 -3.9287 1.3080 -0.1768 H 0 0 0 0 0 0 -3.7419 0.6211 1.4457 H 0 0 0 0 0 0 -4.1786 -0.9832 -0.1506 H 0 0 0 0 0 0 -4.1160 -3.2244 -1.1067 H 0 0 0 0 0 0 -1.9545 -4.2465 -1.7883 H 0 0 0 0 0 0 0.1431 -3.0063 -1.5047 H 0 0 0 0 0 0 -0.2817 1.1968 0.3236 H 0 0 0 0 0 0 5.8480 0.1500 -0.8254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC04642455 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 11.2229 > 0.00014202 > 1 $$$$ ZINC03977827 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.8576 3.8953 0.3767 C 0 0 0 0 0 0 -2.6764 2.9178 0.3986 C 0 0 0 0 0 0 -3.1122 1.4570 0.2435 C 0 0 0 0 0 0 -1.9475 0.6466 0.2762 O 0 0 0 0 0 0 -2.0662 -0.6972 -0.0147 C 0 0 0 0 0 0 -3.3132 -1.3710 -0.0696 C 0 0 0 0 0 0 -3.3732 -2.7518 -0.3404 C 0 0 0 0 0 0 -2.1914 -3.4826 -0.5569 C 0 0 0 0 0 0 -0.9466 -2.8290 -0.5045 C 0 0 0 0 0 0 -0.8818 -1.4438 -0.2406 C 0 0 0 0 0 0 0.4592 -0.7990 -0.1968 C 0 0 0 0 0 0 1.3670 -1.1866 0.8283 N 0 0 0 0 0 0 2.6060 -0.6800 0.9839 C 0 0 0 0 0 0 3.3960 -1.0060 1.8661 O 0 0 0 0 0 0 2.9105 0.3092 -0.0282 C 0 0 0 0 0 0 2.0570 0.6754 -0.9974 C 0 0 0 0 0 0 0.7816 0.1040 -1.0942 N 0 0 0 0 0 0 2.6530 1.6403 -1.8039 N 0 0 0 0 0 0 3.8550 1.8675 -1.3353 N 0 0 0 0 0 0 4.0318 1.0633 -0.2499 N 0 0 0 0 0 0 -4.5557 3.6900 1.1888 H 0 0 0 0 0 0 -3.5120 4.9234 0.4875 H 0 0 0 0 0 0 -4.4060 3.8296 -0.5635 H 0 0 0 0 0 0 -2.1253 3.0339 1.3325 H 0 0 0 0 0 0 -1.9793 3.1719 -0.4012 H 0 0 0 0 0 0 -3.6413 1.3272 -0.7023 H 0 0 0 0 0 0 -3.7861 1.1820 1.0562 H 0 0 0 0 0 0 -4.2428 -0.8502 0.1011 H 0 0 0 0 0 0 -4.3307 -3.2511 -0.3802 H 0 0 0 0 0 0 -2.2404 -4.5418 -0.7670 H 0 0 0 0 0 0 -0.0413 -3.3922 -0.6822 H 0 0 0 0 0 0 1.0709 -1.8701 1.5045 H 0 0 0 0 0 0 4.8789 1.0464 0.2981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC03977827 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -8.80027 > 7.30078e-05 > 1 $$$$ ZINC04199922 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.8278 -4.4964 0.5945 C 0 0 0 0 0 0 -2.1289 -3.0964 0.0444 C 0 0 0 0 0 0 -2.2935 -2.0423 1.1492 C 0 0 0 0 0 0 -2.5397 -0.6762 0.5938 C 0 0 0 0 0 0 -3.7395 -0.2012 0.2660 N 0 0 0 0 0 0 -3.4966 1.0743 -0.2504 C 0 0 0 0 0 0 -2.1431 1.3237 -0.2253 C 0 0 0 0 0 0 -1.5541 0.1934 0.3199 N 0 0 0 0 0 0 -0.1750 0.0284 0.5170 N 0 0 0 0 0 0 0.5964 1.0112 0.1404 C 0 0 0 0 0 0 0.0637 2.1830 -0.4226 N 0 0 0 0 0 0 -1.2409 2.4122 -0.6227 C 0 0 0 0 0 0 -1.6529 3.4614 -1.1107 O 0 0 0 0 0 0 2.0789 0.9077 0.3047 C 0 0 0 0 0 0 2.7555 1.9982 0.8971 C 0 0 0 0 0 0 4.1493 1.9586 1.0809 C 0 0 0 0 0 0 4.8749 0.8273 0.6703 C 0 0 0 0 0 0 4.2099 -0.2629 0.0781 C 0 0 0 0 0 0 2.8039 -0.2415 -0.1122 C 0 0 0 0 0 0 2.1148 -1.2789 -0.7088 O 0 0 0 0 0 0 2.7879 -2.5066 -0.9443 C 0 0 0 0 0 0 1.7562 -3.5295 -1.4223 C 0 0 0 0 0 0 -4.6107 1.9439 -0.7402 C 0 0 0 0 0 0 -0.9045 -4.5023 1.1745 H 0 0 0 0 0 0 -2.6333 -4.8475 1.2403 H 0 0 0 0 0 0 -1.7151 -5.2160 -0.2168 H 0 0 0 0 0 0 -3.0358 -3.1269 -0.5612 H 0 0 0 0 0 0 -1.3243 -2.7903 -0.6254 H 0 0 0 0 0 0 -3.1315 -2.3042 1.7955 H 0 0 0 0 0 0 -1.4088 -2.0152 1.7858 H 0 0 0 0 0 0 0.6922 2.9104 -0.7178 H 0 0 0 0 0 0 2.2062 2.8681 1.2283 H 0 0 0 0 0 0 4.6611 2.7933 1.5391 H 0 0 0 0 0 0 5.9462 0.7942 0.8085 H 0 0 0 0 0 0 4.8082 -1.1064 -0.2301 H 0 0 0 0 0 0 3.5588 -2.3758 -1.7050 H 0 0 0 0 0 0 3.2624 -2.8686 -0.0307 H 0 0 0 0 0 0 0.9909 -3.6915 -0.6634 H 0 0 0 0 0 0 1.2595 -3.1887 -2.3310 H 0 0 0 0 0 0 2.2257 -4.4899 -1.6349 H 0 0 0 0 0 0 -4.4880 2.9708 -0.3958 H 0 0 0 0 0 0 -4.6404 1.9627 -1.8293 H 0 0 0 0 0 0 -5.5787 1.5889 -0.3865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC04199922 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 1.76741 > 5.82293e-05 > 1 $$$$ ZINC04199920 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.4112 -2.3546 0.7036 C 0 0 0 0 0 0 -4.7557 -1.0894 0.1349 C 0 0 0 0 0 0 -3.9599 -0.3032 1.1877 C 0 0 0 0 0 0 -3.2677 0.8853 0.5860 C 0 0 0 0 0 0 -1.9151 1.0128 0.1750 C 0 0 0 0 0 0 -1.8223 2.2627 -0.3291 C 0 0 0 0 0 0 -0.5349 2.7198 -0.8755 C 0 0 0 0 0 0 -0.3638 3.8424 -1.3481 O 0 0 0 0 0 0 0.4437 1.7942 -0.8176 N 0 0 0 0 0 0 0.2922 0.4893 -0.2880 C 0 0 0 0 0 0 -0.8532 0.0995 0.2115 N 0 0 0 0 0 0 1.4601 -0.4437 -0.3079 C 0 0 0 0 0 0 2.7204 0.0649 0.0727 C 0 0 0 0 0 0 3.8652 -0.7645 0.0752 C 0 0 0 0 0 0 3.7273 -2.1228 -0.2728 C 0 0 0 0 0 0 2.4735 -2.6388 -0.6500 C 0 0 0 0 0 0 1.3292 -1.8081 -0.6748 C 0 0 0 0 0 0 0.1085 -2.2870 -1.0911 O 0 0 0 0 0 0 -0.2570 -3.5879 -0.6578 C 0 0 0 0 0 0 -1.7877 -3.6622 -0.6611 C 0 0 0 0 0 0 -2.3220 -5.0247 -0.2050 C 0 0 0 0 0 0 5.1561 -0.3033 0.4504 N 0 0 0 0 0 0 5.6448 0.9473 0.3872 C 0 0 0 0 0 0 5.0210 1.9169 -0.0368 O 0 0 0 0 0 0 7.0793 1.1300 0.8627 C 0 0 0 0 0 0 -3.0508 2.8756 -0.2231 N 0 0 0 0 0 0 -3.9421 2.0137 0.3443 N 0 0 0 0 0 0 -3.4682 4.2051 -0.6173 C 0 0 0 0 0 0 -4.6646 -3.0370 1.1108 H 0 0 0 0 0 0 -6.1138 -2.1097 1.5008 H 0 0 0 0 0 0 -5.9613 -2.8884 -0.0717 H 0 0 0 0 0 0 -5.5197 -0.4413 -0.2970 H 0 0 0 0 0 0 -4.0911 -1.3655 -0.6847 H 0 0 0 0 0 0 -4.6237 0.0224 1.9891 H 0 0 0 0 0 0 -3.2191 -0.9554 1.6509 H 0 0 0 0 0 0 1.3377 2.0663 -1.1905 H 0 0 0 0 0 0 2.7940 1.0975 0.3805 H 0 0 0 0 0 0 4.5846 -2.7803 -0.2730 H 0 0 0 0 0 0 2.4039 -3.6759 -0.9416 H 0 0 0 0 0 0 0.1639 -4.3360 -1.3306 H 0 0 0 0 0 0 0.1179 -3.7869 0.3482 H 0 0 0 0 0 0 -2.1824 -2.8815 -0.0095 H 0 0 0 0 0 0 -2.1597 -3.4405 -1.6620 H 0 0 0 0 0 0 -3.4122 -5.0375 -0.2204 H 0 0 0 0 0 0 -1.9711 -5.8249 -0.8571 H 0 0 0 0 0 0 -2.0019 -5.2533 0.8120 H 0 0 0 0 0 0 5.8114 -1.0117 0.7401 H 0 0 0 0 0 0 7.7660 0.5569 0.2399 H 0 0 0 0 0 0 7.3663 2.1806 0.8049 H 0 0 0 0 0 0 7.1857 0.8070 1.8983 H 0 0 0 0 0 0 -2.8571 4.9473 -0.1037 H 0 0 0 0 0 0 -3.3416 4.3234 -1.6934 H 0 0 0 0 0 0 -4.5158 4.3674 -0.3614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 27 2 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04199920 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 4.01674 > 0.000118942 > 1 $$$$ ZINC01659942 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.6007 -5.4868 -0.1195 C 0 0 0 0 0 0 2.5573 -4.5086 -0.6722 C 0 0 0 0 0 0 2.3616 -3.2829 0.2303 C 0 0 0 0 0 0 1.3156 -2.3126 -0.3303 C 0 0 0 0 0 0 1.1883 -1.1782 0.5735 N 0 0 2 0 0 0 0.1500 -0.2437 0.1168 C 0 0 1 0 0 0 -1.1894 -0.4907 0.8343 C 0 0 2 0 0 0 -1.9794 -1.7418 0.6489 C 0 0 0 0 0 0 -3.2448 -1.5085 0.5710 N 0 0 0 0 0 0 -3.4668 -0.1599 0.6032 N 0 0 1 0 0 0 -2.2046 0.4701 0.2661 C 0 0 1 0 0 0 -0.6834 2.2319 0.2630 C 0 0 0 0 0 0 0.5127 1.2404 0.4821 C 0 0 2 0 0 0 1.7748 1.7786 -0.2229 C 0 0 0 0 0 0 2.3842 1.1270 -1.0725 O 0 0 0 0 0 0 2.1306 2.9989 0.2106 O 0 0 0 0 0 0 3.2762 3.6243 -0.3417 C 0 0 0 0 0 0 3.4544 5.0023 0.3007 C 0 0 0 0 0 0 -4.7972 0.2609 0.1647 C 0 0 0 0 0 0 -5.0209 0.1464 -1.3494 C 0 0 0 0 0 0 -1.9655 1.7831 0.8338 N 0 0 2 0 0 0 4.5766 -5.0104 -0.0212 H 0 0 0 0 0 0 3.3100 -5.8611 0.8626 H 0 0 0 0 0 0 3.7168 -6.3464 -0.7803 H 0 0 0 0 0 0 1.6060 -5.0286 -0.7934 H 0 0 0 0 0 0 2.8602 -4.1846 -1.6688 H 0 0 0 0 0 0 3.3161 -2.7687 0.3520 H 0 0 0 0 0 0 2.0566 -3.6115 1.2253 H 0 0 0 0 0 0 0.3646 -2.8286 -0.4542 H 0 0 0 0 0 0 1.6222 -1.9622 -1.3180 H 0 0 0 0 0 0 2.0826 -0.7022 0.5406 H 0 0 0 0 0 0 0.0229 -0.3143 -0.9658 H 0 0 0 0 0 0 -1.0580 -0.3542 1.9096 H 0 0 0 0 0 0 -1.5358 -2.7361 0.6285 H 0 0 0 0 0 0 -2.1490 0.5159 -0.8249 H 0 0 0 0 0 0 -0.8202 2.4064 -0.8061 H 0 0 0 0 0 0 -0.4425 3.2041 0.6955 H 0 0 0 0 0 0 0.7456 1.2596 1.5473 H 0 0 0 0 0 0 4.1582 3.0075 -0.1623 H 0 0 0 0 0 0 3.1598 3.7248 -1.4219 H 0 0 0 0 0 0 3.5873 4.9178 1.3795 H 0 0 0 0 0 0 4.3299 5.5088 -0.1054 H 0 0 0 0 0 0 2.5863 5.6357 0.1169 H 0 0 0 0 0 0 -5.5415 -0.3319 0.6978 H 0 0 0 0 0 0 -4.9416 1.2951 0.4790 H 0 0 0 0 0 0 -6.0293 0.4626 -1.6154 H 0 0 0 0 0 0 -4.3201 0.7728 -1.9009 H 0 0 0 0 0 0 -4.8944 -0.8820 -1.6886 H 0 0 0 0 0 0 -1.9119 1.6895 1.8389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 21 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 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 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 M END > ZINC01659942 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 6_S_5_13_7_32 > 7_R_11_8_6_33 > 11_R_10_21_7_35 > 13_S_14_6_12_38 > 64.4397 > 4.52398e-05 > 1 $$$$ ZINC04199955 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.4312 0.1048 1.5124 C 0 0 0 0 0 0 -5.6678 0.1400 0.1798 C 0 0 0 0 0 0 -6.0689 1.3839 -0.6308 C 0 0 0 0 0 0 -4.1468 0.0607 0.4223 C 0 0 0 0 0 0 -3.3167 -0.1487 -0.8547 C 0 0 0 0 0 0 -1.8632 -0.3224 -0.5587 C 0 0 0 0 0 0 -1.2875 -1.5365 -0.4496 N 0 0 0 0 0 0 0.0378 -1.3070 -0.1451 C 0 0 0 0 0 0 0.1938 0.0311 -0.0760 C 0 0 0 0 0 0 -1.0041 0.6831 -0.3363 N 0 0 0 0 0 0 1.4561 0.5222 0.2197 N 0 0 0 0 0 0 1.9396 1.8779 0.3123 C 0 0 2 0 0 0 1.9336 2.6409 -1.0231 C 0 0 0 0 0 0 3.2612 3.3964 -1.0263 C 0 0 0 0 0 0 4.2479 2.4357 -0.3592 C 0 0 0 0 0 0 3.4199 1.6966 0.7060 C 0 0 2 0 0 0 2.5420 -0.3091 0.4416 C 0 3 0 0 0 0 2.3375 -1.7199 0.3598 N 0 0 0 0 0 0 1.1191 -2.2728 0.0754 C 0 0 0 0 0 0 0.8950 -3.4774 -0.0030 O 0 0 0 0 0 0 3.5088 -2.5801 0.5983 C 0 0 0 0 0 0 3.6689 0.2627 0.7038 N 0 0 0 0 0 0 -6.1810 0.9616 2.1393 H 0 0 0 0 0 0 -7.5097 0.1201 1.3497 H 0 0 0 0 0 0 -6.2038 -0.7990 2.0786 H 0 0 0 0 0 0 -5.9715 -0.7415 -0.3876 H 0 0 0 0 0 0 -5.7558 2.3029 -0.1338 H 0 0 0 0 0 0 -5.6328 1.3787 -1.6294 H 0 0 0 0 0 0 -7.1509 1.4344 -0.7599 H 0 0 0 0 0 0 -3.9441 -0.7678 1.1025 H 0 0 0 0 0 0 -3.8056 0.9611 0.9359 H 0 0 0 0 0 0 -3.4255 0.7056 -1.5234 H 0 0 0 0 0 0 -3.6784 -1.0197 -1.4026 H 0 0 0 0 0 0 -1.7290 -2.4417 -0.5617 H 0 0 0 0 0 0 1.3968 2.4330 1.0806 H 0 0 0 0 0 0 1.0744 3.3080 -1.1170 H 0 0 0 0 0 0 1.9067 1.9586 -1.8747 H 0 0 0 0 0 0 3.1697 4.3071 -0.4312 H 0 0 0 0 0 0 3.5745 3.6924 -2.0289 H 0 0 0 0 0 0 4.6426 1.7476 -1.1093 H 0 0 0 0 0 0 5.1015 2.9632 0.0710 H 0 0 0 0 0 0 3.6044 2.1209 1.6960 H 0 0 0 0 0 0 3.2917 -3.6470 0.5178 H 0 0 0 0 0 0 4.2999 -2.3661 -0.1225 H 0 0 0 0 0 0 3.9119 -2.4165 1.5992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 16 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 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 22 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 22 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 M CHG 1 17 1 M END > ZINC04199955 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 12_R_11_16_13_35 > 16_S_22_12_15_42 > 9.89337 > 8.99273e-05 > 1 $$$$ ZINC04199929 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.0546 4.9494 -0.9045 C 0 0 0 0 0 0 2.3303 3.6000 -0.8282 C 0 0 0 0 0 0 3.2516 2.4562 -0.3911 C 0 0 0 0 0 0 2.4818 1.2644 -0.3525 O 0 0 0 0 0 0 3.0676 0.1055 0.1164 C 0 0 0 0 0 0 4.4532 -0.0019 0.4020 C 0 0 0 0 0 0 5.0039 -1.2177 0.8507 C 0 0 0 0 0 0 4.1831 -2.3467 1.0194 C 0 0 0 0 0 0 2.8072 -2.2571 0.7404 C 0 0 0 0 0 0 2.2480 -1.0389 0.2962 C 0 0 0 0 0 0 0.7844 -1.0016 0.0168 C 0 0 0 0 0 0 0.2622 -1.8606 -0.9591 N 0 0 0 0 0 0 -1.0278 -1.9309 -1.3101 C 0 0 0 0 0 0 -1.4307 -2.7052 -2.1753 O 0 0 0 0 0 0 -1.9402 -1.0033 -0.5730 C 0 0 0 0 0 0 -3.3262 -0.9705 -0.8407 C 0 0 0 0 0 0 -4.1646 -0.0842 -0.1331 C 0 0 0 0 0 0 -3.5719 0.7663 0.8482 C 0 0 0 0 0 0 -2.1923 0.7379 1.1192 C 0 0 0 0 0 0 -1.3671 -0.1542 0.4040 C 0 0 0 0 0 0 0.0105 -0.1843 0.6742 N 0 0 0 0 0 0 -4.6393 1.4958 1.3482 N 0 0 0 0 0 0 -5.7299 1.0736 0.6883 C 0 0 0 0 0 0 -5.5325 0.1241 -0.2204 N 0 0 0 0 0 0 2.3711 5.7393 -1.2173 H 0 0 0 0 0 0 3.4663 5.2316 0.0649 H 0 0 0 0 0 0 3.8750 4.9171 -1.6221 H 0 0 0 0 0 0 1.8977 3.3638 -1.8011 H 0 0 0 0 0 0 1.4940 3.6747 -0.1319 H 0 0 0 0 0 0 3.6683 2.6722 0.5941 H 0 0 0 0 0 0 4.0749 2.3517 -1.0994 H 0 0 0 0 0 0 5.1218 0.8361 0.2783 H 0 0 0 0 0 0 6.0613 -1.2833 1.0644 H 0 0 0 0 0 0 4.6077 -3.2785 1.3658 H 0 0 0 0 0 0 2.1789 -3.1251 0.8821 H 0 0 0 0 0 0 0.8907 -2.4648 -1.4596 H 0 0 0 0 0 0 -3.7527 -1.6226 -1.5888 H 0 0 0 0 0 0 -1.7676 1.3918 1.8660 H 0 0 0 0 0 0 -4.6350 2.2071 2.0617 H 0 0 0 0 0 0 -6.7151 1.4772 0.8792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 M END > ZINC04199929 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -3.86741 > 8.10114e-05 > 1 $$$$ ZINC04199948 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -6.8602 0.6500 1.7271 C 0 0 0 0 0 0 -6.0485 0.7077 0.5640 O 0 0 0 0 0 0 -4.8033 0.1148 0.6010 C 0 0 0 0 0 0 -4.2724 -0.5317 1.7465 C 0 0 0 0 0 0 -2.9896 -1.1131 1.7120 C 0 0 0 0 0 0 -2.2195 -1.0605 0.5345 C 0 0 0 0 0 0 -2.7392 -0.4202 -0.6071 C 0 0 0 0 0 0 -4.0200 0.1631 -0.5750 C 0 0 0 0 0 0 -4.6190 0.9439 -1.9943 Cl 0 0 0 0 0 0 -0.8355 -1.6707 0.4936 C 0 0 0 0 0 0 0.1899 -0.6609 0.3025 N 0 0 0 0 0 0 1.5135 -0.8727 0.1940 C 0 0 0 0 0 0 2.4194 0.2048 0.0219 C 0 0 0 0 0 0 2.0018 1.5581 -0.0488 C 0 0 0 0 0 0 2.9536 2.5857 -0.2204 C 0 0 0 0 0 0 4.3235 2.2657 -0.3225 C 0 0 0 0 0 0 4.7472 0.9221 -0.2540 C 0 0 0 0 0 0 3.7970 -0.1149 -0.0816 C 0 0 0 0 0 0 4.1565 -1.4842 -0.0052 C 0 0 0 0 0 0 3.2318 -2.4574 0.1600 N 0 0 0 0 0 0 1.9329 -2.1570 0.2573 N 0 0 0 0 0 0 5.8115 -1.9700 -0.1205 Cl 0 0 0 0 0 0 2.5238 3.9750 -0.2912 C 0 0 0 0 0 0 2.1804 5.0774 -0.3468 N 0 0 0 0 0 0 -7.0849 -0.3802 2.0064 H 0 0 0 0 0 0 -6.3888 1.1599 2.5683 H 0 0 0 0 0 0 -7.8076 1.1508 1.5283 H 0 0 0 0 0 0 -4.8298 -0.5944 2.6680 H 0 0 0 0 0 0 -2.5987 -1.5986 2.5950 H 0 0 0 0 0 0 -2.1559 -0.3762 -1.5153 H 0 0 0 0 0 0 -0.6381 -2.2194 1.4163 H 0 0 0 0 0 0 -0.7896 -2.3971 -0.3200 H 0 0 0 0 0 0 -0.1366 0.2898 0.2920 H 0 0 0 0 0 0 0.9586 1.8227 0.0251 H 0 0 0 0 0 0 5.0528 3.0545 -0.4544 H 0 0 0 0 0 0 5.8005 0.6925 -0.3345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 23 24 3 0 0 0 M END > ZINC04199948 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 33.1336 > 0.000115778 > 1 $$$$ ZINC04199947 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.1338 1.8523 0.2483 C 0 0 0 0 0 0 5.0431 2.6944 0.9257 C 0 0 0 0 0 0 3.6827 2.3618 0.4956 N 0 0 2 0 0 0 2.9138 1.1568 0.7937 C 0 0 1 0 0 0 2.7619 0.5204 -0.5562 C 0 0 2 0 0 0 2.7753 1.7503 -1.3903 C 0 0 0 0 0 0 3.3729 2.7268 -0.7911 N 0 0 0 0 0 0 1.5885 -0.4724 -0.5798 C 0 0 1 0 0 0 1.8859 -1.5171 0.5576 C 0 0 2 0 0 0 2.4651 -0.8669 1.8733 C 0 0 0 0 0 0 2.7707 -2.6971 0.0785 C 0 0 0 0 0 0 2.9681 -3.6121 0.9099 O 0 0 0 0 0 0 0.2698 0.1658 -0.4109 N 0 0 1 0 0 0 -0.7654 -0.6751 -0.9924 C 0 0 0 0 0 0 -2.1571 -0.1572 -0.5917 C 0 0 2 0 0 0 -2.4102 -0.3244 0.9231 C 0 0 0 0 0 0 -3.8291 0.1097 1.3267 C 0 0 0 0 0 0 -4.8964 -0.6597 0.5227 C 0 0 2 0 0 0 -4.6747 -0.4816 -0.9933 C 0 0 2 0 0 0 -3.2473 -0.8911 -1.4001 C 0 0 0 0 0 0 -4.9932 1.2046 -1.4993 Cl 0 0 0 0 0 0 -6.2153 -0.2282 0.8400 O 0 0 0 0 0 0 -6.7091 -0.6973 2.0852 C 0 0 0 0 0 0 3.4909 0.1860 1.7057 N 0 0 2 0 0 0 3.1603 -2.7221 -1.1109 O 0 5 0 0 0 0 7.1231 2.1238 0.6139 H 0 0 0 0 0 0 5.9839 0.7894 0.4434 H 0 0 0 0 0 0 6.1238 1.9922 -0.8326 H 0 0 0 0 0 0 5.2171 3.7531 0.7323 H 0 0 0 0 0 0 5.0979 2.5614 2.0058 H 0 0 0 0 0 0 1.9490 1.4922 1.1802 H 0 0 0 0 0 0 3.6673 -0.0348 -0.8141 H 0 0 0 0 0 0 2.3626 1.7921 -2.3974 H 0 0 0 0 0 0 1.6014 -0.9564 -1.5582 H 0 0 0 0 0 0 0.9597 -2.0201 0.8309 H 0 0 0 0 0 0 1.6346 -0.4515 2.4434 H 0 0 0 0 0 0 2.8887 -1.6494 2.5052 H 0 0 0 0 0 0 0.1099 0.2650 0.5794 H 0 0 0 0 0 0 -0.6523 -0.6621 -2.0779 H 0 0 0 0 0 0 -0.6494 -1.7141 -0.6788 H 0 0 0 0 0 0 -2.2111 0.9046 -0.8401 H 0 0 0 0 0 0 -2.2524 -1.3657 1.2080 H 0 0 0 0 0 0 -1.6859 0.2591 1.4917 H 0 0 0 0 0 0 -3.9448 1.1822 1.1659 H 0 0 0 0 0 0 -3.9559 -0.0556 2.3955 H 0 0 0 0 0 0 -4.8079 -1.7249 0.7451 H 0 0 0 0 0 0 -5.3939 -1.0981 -1.5328 H 0 0 0 0 0 0 -3.1040 -0.7116 -2.4662 H 0 0 0 0 0 0 -3.1341 -1.9665 -1.2563 H 0 0 0 0 0 0 -6.7011 -1.7870 2.1313 H 0 0 0 0 0 0 -6.1359 -0.3060 2.9252 H 0 0 0 0 0 0 -7.7402 -0.3672 2.2106 H 0 0 0 0 0 0 3.7078 0.6133 2.5907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 35 1 0 0 0 10 24 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 M CHG 1 25 -1 M END > ZINC04199947 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_24_5_31 > 5_S_4_6_8_32 > 8_S_13_9_5_34 > 9_S_11_8_10_35 > 15_R_14_20_16_41 > 18_R_22_19_17_46 > 19_S_21_18_20_47 > 86.8825 > 4.95044e-05 > 1 $$$$ ZINC03802172 3D Structure written by MMmdl. 46 50 0 0 1 0 999 V2000 1.8078 -3.2160 -0.4603 C 0 0 0 0 0 0 0.9193 -2.0147 -0.4178 C 0 0 0 0 0 0 -0.3245 -2.0598 0.0721 N 0 0 0 0 0 0 -0.7641 -0.7577 -0.0584 C 0 0 0 0 0 0 0.1816 0.0227 -0.6271 C 0 0 0 0 0 0 1.2983 -0.7856 -0.8585 N 0 0 0 0 0 0 2.5937 -0.4091 -1.4233 C 0 0 0 0 0 0 3.6014 -0.0965 -0.3295 C 0 0 0 0 0 0 3.5944 1.1625 0.3091 C 0 0 0 0 0 0 4.5257 1.4484 1.3261 C 0 0 0 0 0 0 5.4724 0.4790 1.7074 C 0 0 0 0 0 0 5.4927 -0.7735 1.0656 C 0 0 0 0 0 0 4.5629 -1.0593 0.0474 C 0 0 0 0 0 0 -0.0409 1.4610 -0.9009 C 0 0 0 0 0 0 0.8188 2.1439 -1.4494 O 0 0 0 0 0 0 -1.2559 1.9558 -0.5106 N 0 0 0 0 0 0 -2.2579 1.1480 0.0986 C 0 3 0 0 0 0 -4.1045 0.4185 1.0573 C 0 0 1 0 0 0 -5.4010 0.0717 0.3055 C 0 0 0 0 0 0 -5.3644 -1.4493 0.1425 C 0 0 0 0 0 0 -3.8847 -1.7757 -0.0506 C 0 0 0 0 0 0 -3.1580 -0.7852 0.8749 C 0 0 1 0 0 0 -1.9787 -0.1910 0.2939 N 0 0 0 0 0 0 -1.5884 3.3761 -0.7225 C 0 0 0 0 0 0 -3.4189 1.5642 0.4792 N 0 0 0 0 0 0 2.5944 -3.1281 0.2887 H 0 0 0 0 0 0 1.2336 -4.1169 -0.2415 H 0 0 0 0 0 0 2.2588 -3.3353 -1.4451 H 0 0 0 0 0 0 2.9639 -1.2190 -2.0522 H 0 0 0 0 0 0 2.4881 0.4461 -2.0892 H 0 0 0 0 0 0 2.8875 1.9236 0.0160 H 0 0 0 0 0 0 4.5228 2.4154 1.8086 H 0 0 0 0 0 0 6.1914 0.7001 2.4838 H 0 0 0 0 0 0 6.2288 -1.5121 1.3506 H 0 0 0 0 0 0 4.6022 -2.0207 -0.4438 H 0 0 0 0 0 0 -4.3098 0.5835 2.1179 H 0 0 0 0 0 0 -5.4300 0.5385 -0.6809 H 0 0 0 0 0 0 -6.2927 0.4021 0.8418 H 0 0 0 0 0 0 -5.7333 -1.9291 1.0512 H 0 0 0 0 0 0 -5.9840 -1.7990 -0.6850 H 0 0 0 0 0 0 -3.6529 -2.8154 0.1892 H 0 0 0 0 0 0 -3.6160 -1.6183 -1.0967 H 0 0 0 0 0 0 -2.9267 -1.2484 1.8366 H 0 0 0 0 0 0 -0.7731 3.9616 -1.1514 H 0 0 0 0 0 0 -2.4375 3.4758 -1.4009 H 0 0 0 0 0 0 -1.8529 3.8588 0.2201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 23 1 0 0 0 17 25 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M CHG 1 17 1 M END > ZINC03802172 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 18_S_25_22_19_36 > 22_R_23_18_21_43 > 21.7012 > 7.77386e-05 > 1 $$$$ ZINC04199949 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -3.5231 1.3245 -1.6838 C 0 0 0 0 0 0 -4.7992 0.7175 -1.7336 C 0 0 0 0 0 0 -5.2806 0.1088 -0.5638 C 0 0 0 0 0 0 -4.5435 0.0963 0.6023 C 0 0 0 0 0 0 -3.2749 0.6923 0.6788 C 0 0 0 0 0 0 -2.7641 1.3152 -0.4851 C 0 0 0 0 0 0 -1.3928 1.9530 -0.4493 C 0 0 0 0 0 0 -0.3491 0.9595 -0.2738 N 0 0 0 0 0 0 0.9724 1.1886 -0.1829 C 0 0 0 0 0 0 1.8938 0.1226 -0.0228 C 0 0 0 0 0 0 1.4931 -1.2345 0.0532 C 0 0 0 0 0 0 2.4506 -2.2647 0.2133 C 0 0 0 0 0 0 3.8195 -1.9162 0.2966 C 0 0 0 0 0 0 4.2297 -0.5677 0.2226 C 0 0 0 0 0 0 3.2676 0.4589 0.0626 C 0 0 0 0 0 0 3.6103 1.8323 -0.0182 C 0 0 0 0 0 0 2.6719 2.7943 -0.1706 N 0 0 0 0 0 0 1.3755 2.4780 -0.2512 N 0 0 0 0 0 0 5.2610 2.3367 0.0762 Cl 0 0 0 0 0 0 2.0277 -3.6806 0.2923 N 0 3 0 0 0 0 0.8280 -3.9264 0.2133 O 0 0 0 0 0 0 2.8937 -4.5375 0.4323 O 0 5 0 0 0 0 -5.2352 -0.5546 1.5712 O 0 0 0 0 0 0 -6.4450 -0.9514 0.9775 C 0 0 0 0 0 0 -6.4591 -0.5333 -0.3635 O 0 0 0 0 0 0 -3.1260 1.7966 -2.5709 H 0 0 0 0 0 0 -5.3870 0.7184 -2.6395 H 0 0 0 0 0 0 -2.7105 0.6751 1.5994 H 0 0 0 0 0 0 -1.2134 2.5125 -1.3691 H 0 0 0 0 0 0 -1.3546 2.6733 0.3700 H 0 0 0 0 0 0 -0.6689 0.0062 -0.2529 H 0 0 0 0 0 0 0.4516 -1.5079 -0.0083 H 0 0 0 0 0 0 4.5626 -2.6929 0.4191 H 0 0 0 0 0 0 5.2818 -0.3280 0.2893 H 0 0 0 0 0 0 -7.2804 -0.4962 1.5108 H 0 0 0 0 0 0 -6.5366 -2.0372 1.0233 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04199949 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 42.4043 > 0.000178695 > 1 $$$$ ZINC03824369 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.8576 4.5721 0.3905 C 0 0 0 0 0 0 -2.2380 4.1332 -0.9432 C 0 0 0 0 0 0 -1.2466 3.0636 -0.8115 N 0 0 2 0 0 0 -1.4592 1.6455 -0.5494 C 0 0 1 0 0 0 -0.6875 1.4159 0.7213 C 0 0 2 0 0 0 0.3392 2.4855 0.5658 C 0 0 0 0 0 0 -0.0603 3.4212 -0.2270 N 0 0 0 0 0 0 -0.3361 -0.0835 0.8764 C 0 0 1 0 0 0 -1.5357 -0.9054 0.3005 C 0 0 1 0 0 0 -1.7147 -2.2391 1.0510 C 0 0 0 0 0 0 -2.8615 -3.0809 0.4598 C 0 0 1 0 0 0 -4.1771 -2.2796 0.4711 C 0 0 0 0 0 0 -4.0413 -0.9403 -0.2726 C 0 0 0 0 0 0 -2.8894 -0.1057 0.3113 C 0 0 2 0 0 0 -2.5300 -3.5747 -0.8879 C 0 0 0 0 0 0 -2.2671 -3.9595 -1.9454 N 0 0 0 0 0 0 0.8875 -0.4788 0.1732 N 0 0 1 0 0 0 2.0756 -0.4850 1.0171 C 0 0 1 0 0 0 2.1322 -1.7979 1.8207 C 0 0 0 0 0 0 3.3067 -0.2261 0.1143 C 0 0 0 0 0 0 3.6211 -1.3747 -0.8724 C 0 0 0 0 0 0 4.8086 -1.0228 -1.7840 C 0 0 0 0 0 0 6.0546 -0.6604 -0.9612 C 0 0 0 0 0 0 5.7531 0.4783 0.0255 C 0 0 0 0 0 0 4.5642 0.1269 0.9356 C 0 0 0 0 0 0 -2.8369 1.1914 -0.3853 N 0 0 2 0 0 0 -3.5955 5.3587 0.2361 H 0 0 0 0 0 0 -3.3553 3.7371 0.8840 H 0 0 0 0 0 0 -2.0960 4.9565 1.0691 H 0 0 0 0 0 0 -3.0226 3.7875 -1.6162 H 0 0 0 0 0 0 -1.7638 4.9853 -1.4315 H 0 0 0 0 0 0 -0.9962 1.0986 -1.3746 H 0 0 0 0 0 0 -1.2969 1.7063 1.5796 H 0 0 0 0 0 0 1.2908 2.4885 1.0956 H 0 0 0 0 0 0 -0.2393 -0.2926 1.9424 H 0 0 0 0 0 0 -1.3249 -1.1390 -0.7456 H 0 0 0 0 0 0 -0.7874 -2.8122 1.0147 H 0 0 0 0 0 0 -1.9128 -2.0433 2.1053 H 0 0 0 0 0 0 -2.9909 -3.9755 1.0693 H 0 0 0 0 0 0 -4.9746 -2.8722 0.0211 H 0 0 0 0 0 0 -4.4801 -2.0920 1.5019 H 0 0 0 0 0 0 -4.9803 -0.3891 -0.1989 H 0 0 0 0 0 0 -3.8726 -1.1260 -1.3347 H 0 0 0 0 0 0 -3.1276 0.1194 1.3527 H 0 0 0 0 0 0 0.7896 -1.3716 -0.2908 H 0 0 0 0 0 0 2.0097 0.3482 1.7185 H 0 0 0 0 0 0 2.1286 -2.6764 1.1756 H 0 0 0 0 0 0 3.0307 -1.8460 2.4353 H 0 0 0 0 0 0 1.2856 -1.8902 2.5006 H 0 0 0 0 0 0 3.0758 0.6586 -0.4836 H 0 0 0 0 0 0 3.8537 -2.2893 -0.3273 H 0 0 0 0 0 0 2.7492 -1.5930 -1.4894 H 0 0 0 0 0 0 4.5381 -0.1850 -2.4284 H 0 0 0 0 0 0 5.0303 -1.8604 -2.4464 H 0 0 0 0 0 0 6.8689 -0.3710 -1.6266 H 0 0 0 0 0 0 6.4008 -1.5383 -0.4140 H 0 0 0 0 0 0 5.5328 1.3927 -0.5275 H 0 0 0 0 0 0 6.6356 0.6900 0.6303 H 0 0 0 0 0 0 4.3531 0.9684 1.5964 H 0 0 0 0 0 0 4.8425 -0.7083 1.5782 H 0 0 0 0 0 0 -3.2733 1.1519 -1.2954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 26 1 0 0 0 14 44 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 25 1 0 0 0 20 21 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 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 24 57 1 0 0 0 24 58 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 61 1 0 0 0 M END > ZINC03824369 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_3_26_5_32 > 5_S_4_6_8_33 > 8_R_17_5_9_35 > 9_S_8_14_10_36 > 11_R_15_10_12_39 > 14_S_26_9_13_44 > 18_S_17_20_19_46 > 63.6757 > 7.45503e-05 > 1 $$$$ ZINC04199953 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -2.3240 3.4168 1.0037 C 0 0 0 0 0 0 -1.4878 2.2358 0.8906 N 0 0 0 0 0 0 -1.8426 0.8946 1.0646 C 0 0 0 0 0 0 -0.6722 0.2181 0.8712 C 0 0 0 0 0 0 0.2903 1.1748 0.5466 C 0 0 0 0 0 0 -0.1717 2.4045 0.5637 N 0 0 0 0 0 0 1.5128 0.7431 0.2486 N 0 0 0 0 0 0 2.6455 1.5282 -0.1759 C 0 0 0 0 0 0 3.7407 0.4636 -0.4151 C 0 0 0 0 0 0 4.9804 0.6259 0.4766 C 0 0 0 0 0 0 6.0923 -0.1601 -0.2291 C 0 0 0 0 0 0 5.6841 -0.2486 -1.7077 C 0 0 0 0 0 0 4.3421 0.4845 -1.8274 C 0 0 0 0 0 0 1.8917 -0.5796 0.1989 C 0 3 0 0 0 0 0.9303 -1.5636 0.5461 N 0 0 0 0 0 0 -0.3404 -1.2407 0.9213 C 0 0 0 0 0 0 -1.1756 -2.0588 1.2954 O 0 0 0 0 0 0 1.3695 -2.9697 0.5221 C 0 0 0 0 0 0 -3.2357 0.4242 1.3649 C 0 0 0 0 0 0 -3.8873 -0.2059 0.1453 C 0 0 0 0 0 0 -4.2679 0.5958 -0.9530 C 0 0 0 0 0 0 -4.8659 0.0101 -2.0856 C 0 0 0 0 0 0 -5.0883 -1.3794 -2.1263 C 0 0 0 0 0 0 -4.7142 -2.1830 -1.0327 C 0 0 0 0 0 0 -4.1170 -1.5980 0.1005 C 0 0 0 0 0 0 3.1058 -0.8232 -0.1584 N 0 0 0 0 0 0 -2.7816 3.4540 1.9927 H 0 0 0 0 0 0 -1.7329 4.3231 0.8623 H 0 0 0 0 0 0 -3.1082 3.3936 0.2478 H 0 0 0 0 0 0 2.4007 2.0834 -1.0838 H 0 0 0 0 0 0 2.9232 2.2487 0.5960 H 0 0 0 0 0 0 5.2713 1.6780 0.5159 H 0 0 0 0 0 0 4.8324 0.2993 1.5074 H 0 0 0 0 0 0 6.1752 -1.1637 0.1914 H 0 0 0 0 0 0 7.0639 0.3208 -0.1026 H 0 0 0 0 0 0 5.5741 -1.2947 -1.9984 H 0 0 0 0 0 0 6.4377 0.1884 -2.3652 H 0 0 0 0 0 0 3.6971 0.0455 -2.5905 H 0 0 0 0 0 0 4.5357 1.5158 -2.1304 H 0 0 0 0 0 0 2.1220 -3.1497 1.2917 H 0 0 0 0 0 0 0.5608 -3.6828 0.6938 H 0 0 0 0 0 0 1.8070 -3.2288 -0.4439 H 0 0 0 0 0 0 -3.8629 1.2465 1.7096 H 0 0 0 0 0 0 -3.2143 -0.2958 2.1840 H 0 0 0 0 0 0 -4.1109 1.6638 -0.9358 H 0 0 0 0 0 0 -5.1623 0.6268 -2.9224 H 0 0 0 0 0 0 -5.5537 -1.8279 -2.9927 H 0 0 0 0 0 0 -4.8920 -3.2487 -1.0607 H 0 0 0 0 0 0 -3.8365 -2.2280 0.9333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 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 13 39 1 0 0 0 14 15 1 0 0 0 14 26 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 M CHG 1 14 1 M END > ZINC04199953 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -4.13904 > 6.82896e-05 > 1 $$$$ ZINC04199923 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.6329 2.7242 3.6651 C 0 0 0 0 0 0 -3.1962 2.4663 2.2164 C 0 0 0 0 0 0 -2.0232 3.3847 1.8334 C 0 0 0 0 0 0 -2.8705 0.9696 2.0076 C 0 0 0 0 0 0 -2.4890 0.6513 0.6236 N 0 0 0 0 0 0 -1.1156 0.4783 0.3247 C 0 0 0 0 0 0 -0.7786 0.1972 -0.9442 C 0 0 0 0 0 0 -1.7271 0.0496 -2.0288 C 0 0 0 0 0 0 -1.3300 -0.2063 -3.1676 O 0 0 0 0 0 0 -3.0275 0.2168 -1.6500 N 0 0 0 0 0 0 -3.4384 0.5050 -0.3613 C 0 0 0 0 0 0 -4.6386 0.6289 -0.0978 O 0 0 0 0 0 0 -4.0793 0.0810 -2.6755 C 0 0 0 0 0 0 0.5941 0.0946 -0.9665 N 0 0 0 0 0 0 1.0471 0.3170 0.2834 C 0 0 0 0 0 0 0.0243 0.5601 1.1247 N 0 0 0 0 0 0 2.4627 0.3011 0.6863 C 0 0 0 0 0 0 2.7743 0.5737 2.0389 C 0 0 0 0 0 0 4.1050 0.5757 2.4911 C 0 0 0 0 0 0 5.1456 0.3042 1.5891 C 0 0 0 0 0 0 4.8544 0.0317 0.2403 C 0 0 0 0 0 0 3.5159 0.0227 -0.2335 C 0 0 0 0 0 0 3.1881 -0.2356 -1.5542 O 0 0 0 0 0 0 4.1812 -0.6272 -2.4970 C 0 0 0 0 0 0 4.5578 -2.1033 -2.2910 C 0 0 0 0 0 0 3.5631 -0.4041 -3.8811 C 0 0 0 0 0 0 -2.8327 2.4921 4.3688 H 0 0 0 0 0 0 -3.9142 3.7672 3.8132 H 0 0 0 0 0 0 -4.4965 2.1131 3.9300 H 0 0 0 0 0 0 -4.0418 2.7264 1.5774 H 0 0 0 0 0 0 -1.7748 3.3018 0.7755 H 0 0 0 0 0 0 -2.2620 4.4310 2.0256 H 0 0 0 0 0 0 -1.1262 3.1376 2.4028 H 0 0 0 0 0 0 -3.7300 0.3600 2.2929 H 0 0 0 0 0 0 -2.0743 0.6692 2.6903 H 0 0 0 0 0 0 -3.7083 -0.1310 -3.6793 H 0 0 0 0 0 0 -4.6640 0.9998 -2.7426 H 0 0 0 0 0 0 -4.7618 -0.7286 -2.4118 H 0 0 0 0 0 0 1.1798 -0.1081 -1.7669 H 0 0 0 0 0 0 1.9823 0.7854 2.7433 H 0 0 0 0 0 0 4.3238 0.7862 3.5282 H 0 0 0 0 0 0 6.1704 0.3053 1.9317 H 0 0 0 0 0 0 5.6904 -0.1708 -0.4095 H 0 0 0 0 0 0 5.0620 0.0119 -2.4332 H 0 0 0 0 0 0 3.6826 -2.7472 -2.3818 H 0 0 0 0 0 0 5.2875 -2.4280 -3.0331 H 0 0 0 0 0 0 4.9920 -2.2814 -1.3079 H 0 0 0 0 0 0 3.2912 0.6425 -4.0217 H 0 0 0 0 0 0 4.2627 -0.6718 -4.6732 H 0 0 0 0 0 0 2.6610 -1.0019 -4.0158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC04199923 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 2.7559 > 7.58463e-05 > 1 $$$$ ZINC04199924 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.6251 -5.7426 0.6637 C 0 0 0 0 0 0 -0.6006 -4.2187 0.8282 C 0 0 0 0 0 0 0.8170 -3.6375 0.7963 C 0 0 0 0 0 0 0.7132 -2.2334 0.9763 O 0 0 0 0 0 0 1.7636 -1.4530 0.5493 C 0 0 0 0 0 0 3.1036 -1.9151 0.5789 C 0 0 0 0 0 0 4.1581 -1.0752 0.1716 C 0 0 0 0 0 0 3.8765 0.2313 -0.2644 C 0 0 0 0 0 0 2.5547 0.7086 -0.2914 C 0 0 0 0 0 0 1.4934 -0.1312 0.1072 C 0 0 0 0 0 0 0.1308 0.3914 0.0549 C 0 0 0 0 0 0 -0.2360 1.6033 0.5225 N 0 0 0 0 0 0 -1.5909 1.7295 0.2995 C 0 0 0 0 0 0 -1.9895 0.5950 -0.2987 C 0 0 0 0 0 0 -0.9091 -0.2638 -0.4848 N 0 0 0 0 0 0 -3.3601 0.4526 -0.6169 N 0 0 0 0 0 0 -4.2450 1.4715 -0.3467 C 0 0 0 0 0 0 -5.4400 1.3620 -0.6379 O 0 0 0 0 0 0 -3.7753 2.6190 0.2666 N 0 0 0 0 0 0 -2.4762 2.8274 0.6297 C 0 0 0 0 0 0 -2.0285 3.8312 1.1876 O 0 0 0 0 0 0 -4.7596 3.6811 0.5486 C 0 0 0 0 0 0 -3.7894 -0.8158 -1.2241 C 0 0 0 0 0 0 -3.8961 -1.9628 -0.1930 C 0 0 0 0 0 0 -4.9313 -1.6786 0.9080 C 0 0 0 0 0 0 -4.2037 -3.2930 -0.8942 C 0 0 0 0 0 0 5.2165 1.3133 -0.7492 S 0 0 0 0 0 0 5.8255 0.8153 -1.9880 O 0 0 0 0 0 0 4.7527 2.7012 -0.6256 O 0 0 0 0 0 0 6.3615 1.0892 0.4865 N 0 0 0 0 0 0 -0.0734 -6.2355 1.4646 H 0 0 0 0 0 0 -1.6487 -6.1176 0.6850 H 0 0 0 0 0 0 -0.1816 -6.0435 -0.2859 H 0 0 0 0 0 0 -1.0851 -3.9444 1.7659 H 0 0 0 0 0 0 -1.1901 -3.7598 0.0335 H 0 0 0 0 0 0 1.4231 -4.0707 1.5930 H 0 0 0 0 0 0 1.2883 -3.8755 -0.1592 H 0 0 0 0 0 0 3.3408 -2.9094 0.9263 H 0 0 0 0 0 0 5.1815 -1.4214 0.1923 H 0 0 0 0 0 0 2.3630 1.7141 -0.6365 H 0 0 0 0 0 0 0.3489 2.2893 0.9771 H 0 0 0 0 0 0 -4.3416 4.5732 1.0173 H 0 0 0 0 0 0 -5.2416 4.0064 -0.3747 H 0 0 0 0 0 0 -5.5380 3.3070 1.2155 H 0 0 0 0 0 0 -4.7337 -0.7064 -1.7602 H 0 0 0 0 0 0 -3.0607 -1.0842 -1.9909 H 0 0 0 0 0 0 -2.9253 -2.0755 0.2923 H 0 0 0 0 0 0 -5.9183 -1.4896 0.4840 H 0 0 0 0 0 0 -5.0192 -2.5227 1.5925 H 0 0 0 0 0 0 -4.6546 -0.8111 1.5064 H 0 0 0 0 0 0 -3.4438 -3.5276 -1.6404 H 0 0 0 0 0 0 -4.2252 -4.1186 -0.1823 H 0 0 0 0 0 0 -5.1694 -3.2625 -1.3999 H 0 0 0 0 0 0 7.2596 1.4285 0.1480 H 0 0 0 0 0 0 6.0659 1.6164 1.3048 H 0 0 0 0 0 0 1 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 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04199924 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -20.087 > 7.99598e-05 > 1 $$$$ ZINC03973126 3D Structure written by MMmdl. 46 51 0 0 1 0 999 V2000 0.9685 -5.1798 -0.4518 C 0 0 0 0 0 0 0.2708 -3.9705 -0.0314 N 0 0 0 0 0 0 -1.1602 -3.9760 0.1914 C 0 0 0 0 0 0 -1.4158 -2.5569 0.6995 C 0 0 2 0 0 0 -2.5619 -1.8128 -0.0340 C 0 0 0 0 0 0 -2.4107 -0.3316 0.0899 C 0 0 0 0 0 0 -3.3476 0.7272 -0.1659 C 0 0 0 0 0 0 -4.6933 0.7884 -0.5961 C 0 0 0 0 0 0 -5.3508 2.0258 -0.7595 C 0 0 0 0 0 0 -4.6728 3.2322 -0.4964 C 0 0 0 0 0 0 -3.3326 3.2032 -0.0676 C 0 0 0 0 0 0 -2.6862 1.9655 0.0941 C 0 0 0 0 0 0 -1.4070 1.6289 0.4897 N 0 0 0 0 0 0 -1.2442 0.2545 0.4890 C 0 0 0 0 0 0 0.0195 -0.4602 0.8610 C 0 0 1 0 0 0 -0.1035 -1.9055 0.5685 N 0 0 0 0 0 0 0.8460 -2.7773 0.1808 C 0 0 0 0 0 0 2.0491 -2.5611 0.0555 O 0 0 0 0 0 0 1.2378 0.2526 0.2751 C 0 0 0 0 0 0 1.3673 0.4020 -1.1329 C 0 0 0 0 0 0 2.4827 1.0650 -1.6929 C 0 0 0 0 0 0 3.4527 1.5684 -0.8129 C 0 0 0 0 0 0 3.3323 1.4281 0.5540 C 0 0 0 0 0 0 2.2348 0.7749 1.1358 C 0 0 0 0 0 0 4.3977 2.0041 1.1659 O 0 0 0 0 0 0 5.2118 2.4977 0.1331 C 0 0 0 0 0 0 4.5979 2.2360 -1.1027 O 0 0 0 0 0 0 1.4818 -5.0100 -1.3993 H 0 0 0 0 0 0 1.7166 -5.4618 0.2903 H 0 0 0 0 0 0 0.2802 -6.0153 -0.5802 H 0 0 0 0 0 0 -1.6799 -4.1907 -0.7435 H 0 0 0 0 0 0 -1.4426 -4.7287 0.9288 H 0 0 0 0 0 0 -1.6382 -2.5808 1.7680 H 0 0 0 0 0 0 -2.5557 -2.0704 -1.0938 H 0 0 0 0 0 0 -3.5285 -2.1378 0.3525 H 0 0 0 0 0 0 -5.2203 -0.1303 -0.8026 H 0 0 0 0 0 0 -6.3801 2.0496 -1.0898 H 0 0 0 0 0 0 -5.1812 4.1778 -0.6246 H 0 0 0 0 0 0 -2.8077 4.1244 0.1339 H 0 0 0 0 0 0 -0.6575 2.2679 0.7109 H 0 0 0 0 0 0 0.1119 -0.4071 1.9463 H 0 0 0 0 0 0 0.6038 0.0041 -1.7859 H 0 0 0 0 0 0 2.5899 1.1797 -2.7611 H 0 0 0 0 0 0 2.1689 0.6737 2.2086 H 0 0 0 0 0 0 6.1836 2.0038 0.1681 H 0 0 0 0 0 0 5.3482 3.5728 0.2546 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 17 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 16 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03973126 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 4_S_16_3_5_33 > 15_S_16_14_19_41 > 39.7519 > 6.58715e-05 > 1 $$$$ ZINC04199939 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.4343 5.1061 0.6810 C 0 0 0 0 0 0 0.1722 4.4346 -0.5387 C 0 0 0 0 0 0 0.7191 3.2041 -0.5250 C 0 0 0 0 0 0 0.8261 2.2902 0.6812 C 0 0 0 0 0 0 1.6568 1.0401 0.4162 C 0 0 0 0 0 0 3.0643 1.1172 0.3947 C 0 0 0 0 0 0 3.8310 -0.0365 0.1664 C 0 0 0 0 0 0 3.2159 -1.2945 -0.0541 C 0 0 0 0 0 0 1.7944 -1.3704 -0.0451 C 0 0 0 0 0 0 1.0234 -0.2036 0.1884 C 0 0 0 0 0 0 -0.3536 -0.2288 0.1950 O 0 0 0 0 0 0 -1.0538 -1.3986 0.0244 C 0 0 0 0 0 0 -0.4146 -2.5659 -0.2218 C 0 0 0 0 0 0 1.0518 -2.6436 -0.2712 C 0 0 0 0 0 0 1.5794 -3.7373 -0.4918 O 0 0 0 0 0 0 -1.0362 -3.7410 -0.4036 O 0 0 0 0 0 0 -2.5217 -1.2222 0.0471 C 0 0 0 0 0 0 -3.0767 -0.3162 0.9767 C 0 0 0 0 0 0 -4.4696 -0.1155 1.0305 C 0 0 0 0 0 0 -5.3174 -0.8175 0.1544 C 0 0 0 0 0 0 -4.7719 -1.7203 -0.7793 C 0 0 0 0 0 0 -3.3785 -1.9208 -0.8338 C 0 0 0 0 0 0 -6.6637 -0.6150 0.2163 O 0 0 0 0 0 0 3.9514 -2.4419 -0.2804 O 0 0 0 0 0 0 5.3699 -2.3691 -0.2717 C 0 0 0 0 0 0 3.7054 2.3077 0.5846 O 0 0 0 0 0 0 0.1189 5.2645 -1.8055 C 0 0 0 0 0 0 0.1062 6.0243 0.9125 H 0 0 0 0 0 0 -1.4744 5.3674 0.4840 H 0 0 0 0 0 0 -0.4175 4.4746 1.5683 H 0 0 0 0 0 0 1.1180 2.8011 -1.4460 H 0 0 0 0 0 0 -0.1810 2.0218 1.0004 H 0 0 0 0 0 0 1.2618 2.8355 1.5188 H 0 0 0 0 0 0 4.9039 0.0774 0.1627 H 0 0 0 0 0 0 -0.3332 -4.3720 -0.5183 H 0 0 0 0 0 0 -2.4358 0.2273 1.6553 H 0 0 0 0 0 0 -4.8884 0.5775 1.7455 H 0 0 0 0 0 0 -5.4094 -2.2636 -1.4606 H 0 0 0 0 0 0 -2.9753 -2.6074 -1.5629 H 0 0 0 0 0 0 -7.1549 -1.1367 -0.3989 H 0 0 0 0 0 0 5.7409 -1.7111 -1.0585 H 0 0 0 0 0 0 5.7470 -2.0309 0.6944 H 0 0 0 0 0 0 5.7796 -3.3623 -0.4544 H 0 0 0 0 0 0 3.1134 3.0428 0.6374 H 0 0 0 0 0 0 -0.9151 5.4952 -2.0638 H 0 0 0 0 0 0 0.6544 6.2042 -1.6668 H 0 0 0 0 0 0 0.5682 4.7418 -2.6507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04199939 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 19.3439 > 7.04884e-05 > 1 $$$$ ZINC03998803 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -7.5181 -0.8823 -0.5810 C 0 0 0 0 0 0 -6.3932 -0.9554 0.4578 C 0 0 0 0 0 0 -4.9992 -0.8971 -0.1809 C 0 0 0 0 0 0 -3.8736 -0.9704 0.8664 C 0 0 0 0 0 0 -2.5456 -0.9121 0.2446 N 0 0 0 0 0 0 -1.8602 -1.9818 -0.1597 C 0 0 0 0 0 0 -2.2005 -3.1610 -0.0749 O 0 0 0 0 0 0 -0.5611 -1.5262 -0.7821 C 0 0 2 0 0 0 0.7172 -2.1451 -0.1653 C 0 0 0 0 0 0 1.8986 -1.2295 -0.1853 C 0 0 0 0 0 0 3.3006 -1.4908 0.1148 C 0 0 0 0 0 0 4.0460 -2.6301 0.4990 C 0 0 0 0 0 0 5.4358 -2.5495 0.7270 C 0 0 0 0 0 0 6.1118 -1.3223 0.5764 C 0 0 0 0 0 0 5.3985 -0.1705 0.1960 C 0 0 0 0 0 0 4.0145 -0.2660 -0.0302 C 0 0 0 0 0 0 3.0461 0.6433 -0.3997 N 0 0 0 0 0 0 1.7886 0.0799 -0.5023 C 0 0 0 0 0 0 0.4887 0.7705 -0.8699 C 0 0 1 0 0 0 -0.6641 -0.0877 -0.5298 N 0 0 0 0 0 0 -1.8632 0.2214 0.0109 C 0 0 0 0 0 0 -2.2798 1.3506 0.2626 O 0 0 0 0 0 0 0.4860 2.2040 -0.3452 C 0 0 0 0 0 0 0.2643 3.2906 -1.2128 C 0 0 0 0 0 0 0.2793 4.5930 -0.6866 C 0 0 0 0 0 0 0.5072 4.7586 0.6898 C 0 0 0 0 0 0 0.7235 3.7289 1.5287 N 0 0 0 0 0 0 0.6960 2.4811 1.0220 C 0 0 0 0 0 0 -7.4707 0.0465 -1.1503 H 0 0 0 0 0 0 -7.4597 -1.7120 -1.2862 H 0 0 0 0 0 0 -8.4953 -0.9256 -0.0992 H 0 0 0 0 0 0 -6.4948 -1.8765 1.0334 H 0 0 0 0 0 0 -6.5059 -0.1346 1.1676 H 0 0 0 0 0 0 -4.9051 0.0258 -0.7558 H 0 0 0 0 0 0 -4.8937 -1.7191 -0.8909 H 0 0 0 0 0 0 -3.9668 -1.8893 1.4485 H 0 0 0 0 0 0 -3.9794 -0.1541 1.5837 H 0 0 0 0 0 0 -0.5892 -1.6971 -1.8588 H 0 0 0 0 0 0 0.9697 -3.0675 -0.6889 H 0 0 0 0 0 0 0.5466 -2.4208 0.8765 H 0 0 0 0 0 0 3.5397 -3.5759 0.6209 H 0 0 0 0 0 0 5.9841 -3.4331 1.0206 H 0 0 0 0 0 0 7.1758 -1.2648 0.7541 H 0 0 0 0 0 0 5.9102 0.7733 0.0810 H 0 0 0 0 0 0 3.1944 1.6322 -0.5516 H 0 0 0 0 0 0 0.4899 0.8304 -1.9592 H 0 0 0 0 0 0 0.0862 3.1330 -2.2663 H 0 0 0 0 0 0 0.1100 5.4508 -1.3200 H 0 0 0 0 0 0 0.5239 5.7459 1.1274 H 0 0 0 0 0 0 0.8631 1.6787 1.7258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 M END > ZINC03998803 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_20_6_9_38 > 19_S_20_18_23_46 > -31.9412 > 6.20647e-05 > 1 $$$$ ZINC04199950 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.5459 0.2194 1.6379 C 0 0 0 0 0 0 -6.7172 0.3900 0.4981 O 0 0 0 0 0 0 -5.4330 -0.1129 0.5374 C 0 0 0 0 0 0 -4.8794 -0.7723 1.6646 C 0 0 0 0 0 0 -3.5572 -1.2575 1.6340 C 0 0 0 0 0 0 -2.7695 -1.0947 0.4784 C 0 0 0 0 0 0 -3.3116 -0.4410 -0.6451 C 0 0 0 0 0 0 -4.6320 0.0465 -0.6165 C 0 0 0 0 0 0 -5.2577 0.8476 -2.0129 Cl 0 0 0 0 0 0 -1.3442 -1.6011 0.4423 C 0 0 0 0 0 0 -0.3918 -0.5123 0.3177 N 0 0 0 0 0 0 0.9455 -0.6227 0.2275 C 0 0 0 0 0 0 1.7739 0.5238 0.1235 C 0 0 0 0 0 0 1.2561 1.8437 0.1124 C 0 0 0 0 0 0 2.1287 2.9484 0.0216 C 0 0 0 0 0 0 3.5206 2.7388 -0.0559 C 0 0 0 0 0 0 4.0444 1.4295 -0.0492 C 0 0 0 0 0 0 3.1741 0.3114 0.0320 C 0 0 0 0 0 0 3.6292 -1.0359 0.0388 C 0 0 0 0 0 0 2.7731 -2.0771 0.1583 N 0 0 0 0 0 0 1.4557 -1.8745 0.2460 N 0 0 0 0 0 0 5.0026 -1.3400 -0.0630 N 0 0 0 0 0 0 5.9010 -1.8949 0.8345 C 0 0 0 0 0 0 7.1017 -1.9498 0.1613 C 0 0 0 0 0 0 6.9425 -1.4491 -1.1343 N 0 0 0 0 0 0 5.6562 -1.1288 -1.2107 C 0 0 0 0 0 0 1.5947 4.3029 0.0146 C 0 0 0 0 0 0 1.1686 5.3774 0.0096 N 0 0 0 0 0 0 -7.7003 -0.8363 1.8648 H 0 0 0 0 0 0 -7.1302 0.7219 2.5122 H 0 0 0 0 0 0 -8.5232 0.6593 1.4397 H 0 0 0 0 0 0 -5.4492 -0.9179 2.5691 H 0 0 0 0 0 0 -3.1498 -1.7544 2.5031 H 0 0 0 0 0 0 -2.7152 -0.3129 -1.5365 H 0 0 0 0 0 0 -1.1249 -2.1745 1.3448 H 0 0 0 0 0 0 -1.2299 -2.2854 -0.4005 H 0 0 0 0 0 0 -0.7871 0.4116 0.3415 H 0 0 0 0 0 0 0.1946 2.0252 0.1753 H 0 0 0 0 0 0 4.1906 3.5867 -0.1179 H 0 0 0 0 0 0 5.1167 1.2957 -0.0953 H 0 0 0 0 0 0 5.6190 -2.1944 1.8333 H 0 0 0 0 0 0 8.0605 -2.3143 0.5026 H 0 0 0 0 0 0 5.1978 -0.7216 -2.1012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 26 43 1 0 0 0 27 28 3 0 0 0 M END > ZINC04199950 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 40.8398 > 0.000106007 > 1 $$$$ ZINC04199925 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.7305 4.5320 -0.2233 C 0 0 0 0 0 0 1.6434 3.4077 -1.2672 C 0 0 0 0 0 0 1.9775 2.0990 -0.6857 N 0 0 0 0 0 0 0.9272 1.3281 -0.1339 C 0 0 0 0 0 0 1.2158 0.1264 0.4087 C 0 0 0 0 0 0 2.5748 -0.4052 0.4647 C 0 0 0 0 0 0 2.8118 -1.4826 1.0163 O 0 0 0 0 0 0 3.5233 0.3910 -0.1136 N 0 0 0 0 0 0 3.2673 1.6270 -0.6781 C 0 0 0 0 0 0 4.1794 2.3055 -1.1608 O 0 0 0 0 0 0 4.9202 -0.1054 -0.1160 C 0 0 0 0 0 0 5.7020 0.3476 1.1305 C 0 0 0 0 0 0 0.0171 -0.4309 0.8545 N 0 0 0 0 0 0 -0.9089 0.5114 0.5536 C 0 0 0 0 0 0 -0.4317 1.6023 -0.0426 N 0 0 0 0 0 0 -2.2503 0.3207 0.8461 N 0 0 0 0 0 0 -3.4188 1.1299 0.5596 C 0 0 0 0 0 0 -4.6067 0.7105 1.4445 C 0 0 0 0 0 0 -5.8547 1.5535 1.1369 C 0 0 0 0 0 0 -6.2278 1.4751 -0.3522 C 0 0 0 0 0 0 -5.0433 1.8874 -1.2408 C 0 0 0 0 0 0 -3.7938 1.0478 -0.9319 C 0 0 0 0 0 0 -0.1913 -1.7353 1.4747 C 0 0 0 0 0 0 -0.2757 -2.8388 0.4313 C 0 0 0 0 0 0 -1.3212 -2.8500 -0.5185 C 0 0 0 0 0 0 -1.3932 -3.8744 -1.4822 C 0 0 0 0 0 0 -0.4222 -4.8936 -1.5018 C 0 0 0 0 0 0 0.6223 -4.8869 -0.5578 C 0 0 0 0 0 0 0.6948 -3.8630 0.4062 C 0 0 0 0 0 0 2.7396 4.6233 0.1801 H 0 0 0 0 0 0 1.4641 5.4918 -0.6663 H 0 0 0 0 0 0 1.0476 4.3518 0.6080 H 0 0 0 0 0 0 2.2937 3.6362 -2.1135 H 0 0 0 0 0 0 0.6362 3.3774 -1.6853 H 0 0 0 0 0 0 4.9500 -1.1949 -0.1826 H 0 0 0 0 0 0 5.4501 0.2209 -1.0129 H 0 0 0 0 0 0 5.2415 -0.0218 2.0476 H 0 0 0 0 0 0 6.7245 -0.0302 1.1022 H 0 0 0 0 0 0 5.7571 1.4352 1.1932 H 0 0 0 0 0 0 -2.4672 -0.5525 1.2981 H 0 0 0 0 0 0 -3.1579 2.1642 0.7922 H 0 0 0 0 0 0 -4.3468 0.8209 2.4983 H 0 0 0 0 0 0 -4.8392 -0.3437 1.2875 H 0 0 0 0 0 0 -6.6922 1.2169 1.7489 H 0 0 0 0 0 0 -5.6695 2.5926 1.4128 H 0 0 0 0 0 0 -6.5371 0.4589 -0.6012 H 0 0 0 0 0 0 -7.0864 2.1164 -0.5557 H 0 0 0 0 0 0 -4.8179 2.9434 -1.0848 H 0 0 0 0 0 0 -5.3107 1.7824 -2.2928 H 0 0 0 0 0 0 -2.9614 1.3973 -1.5448 H 0 0 0 0 0 0 -3.9725 0.0103 -1.2173 H 0 0 0 0 0 0 0.6109 -1.9295 2.1866 H 0 0 0 0 0 0 -1.1083 -1.7246 2.0629 H 0 0 0 0 0 0 -2.0692 -2.0710 -0.5237 H 0 0 0 0 0 0 -2.1920 -3.8764 -2.2098 H 0 0 0 0 0 0 -0.4761 -5.6783 -2.2426 H 0 0 0 0 0 0 1.3713 -5.6654 -0.5743 H 0 0 0 0 0 0 1.5066 -3.8630 1.1204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 M END > ZINC04199925 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > 7.47336 > 4.27622e-05 > 1 $$$$ ZINC00538404 3D Structure written by MMmdl. 48 53 0 0 1 0 999 V2000 1.3261 5.4261 1.0708 C 0 0 0 0 0 0 0.9752 4.0926 0.5777 N 0 0 0 0 0 0 1.7693 3.5906 -0.5465 C 0 0 0 0 0 0 1.3455 2.2548 -1.1706 C 0 0 0 0 0 0 1.9489 1.8873 -2.1771 O 0 0 0 0 0 0 0.3110 1.5647 -0.6336 N 0 0 0 0 0 0 -0.3546 1.9984 0.6228 C 0 0 1 0 0 0 -0.0437 3.4130 1.1375 C 0 0 0 0 0 0 -0.7154 3.8769 2.0573 O 0 0 0 0 0 0 -1.8671 1.6674 0.6539 C 0 0 0 0 0 0 -2.1976 0.3259 0.1057 C 0 0 0 0 0 0 -3.3653 -0.5215 0.3088 C 0 0 0 0 0 0 -4.5755 -0.4023 1.0315 C 0 0 0 0 0 0 -5.5312 -1.4398 1.0291 C 0 0 0 0 0 0 -5.2948 -2.6237 0.3022 C 0 0 0 0 0 0 -4.0997 -2.7729 -0.4259 C 0 0 0 0 0 0 -3.1574 -1.7299 -0.4159 C 0 0 0 0 0 0 -1.9208 -1.5581 -1.0017 N 0 0 0 0 0 0 -1.3456 -0.3346 -0.7018 C 0 0 0 0 0 0 -0.0069 0.2142 -1.1636 C 0 0 2 0 0 0 1.1068 -0.8080 -0.9388 C 0 0 0 0 0 0 1.8597 -1.3012 -2.0384 C 0 0 0 0 0 0 2.8946 -2.2444 -1.8442 C 0 0 0 0 0 0 3.1493 -2.6756 -0.5334 C 0 0 0 0 0 0 2.4221 -2.2015 0.5381 C 0 0 0 0 0 0 1.3907 -1.2647 0.3726 C 0 0 0 0 0 0 2.8693 -2.7775 1.6822 O 0 0 0 0 0 0 3.9110 -3.6373 1.2967 C 0 0 0 0 0 0 4.0770 -3.5641 -0.0962 O 0 0 0 0 0 0 1.5578 5.3934 2.1369 H 0 0 0 0 0 0 2.1942 5.8389 0.5561 H 0 0 0 0 0 0 0.4933 6.1169 0.9297 H 0 0 0 0 0 0 1.7640 4.3385 -1.3403 H 0 0 0 0 0 0 2.8049 3.4873 -0.2212 H 0 0 0 0 0 0 0.0977 1.3587 1.3813 H 0 0 0 0 0 0 -2.2377 1.7197 1.6787 H 0 0 0 0 0 0 -2.4294 2.4072 0.0832 H 0 0 0 0 0 0 -4.7669 0.4993 1.5941 H 0 0 0 0 0 0 -6.4484 -1.3260 1.5889 H 0 0 0 0 0 0 -6.0289 -3.4161 0.3043 H 0 0 0 0 0 0 -3.9118 -3.6780 -0.9837 H 0 0 0 0 0 0 -1.4424 -2.2461 -1.5669 H 0 0 0 0 0 0 -0.1307 0.3307 -2.2424 H 0 0 0 0 0 0 1.6558 -0.9416 -3.0370 H 0 0 0 0 0 0 3.4761 -2.6184 -2.6736 H 0 0 0 0 0 0 0.8254 -0.9173 1.2241 H 0 0 0 0 0 0 4.8354 -3.3368 1.7913 H 0 0 0 0 0 0 3.6650 -4.6607 1.5825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00538404 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_8_10_35 > 20_S_6_19_21_43 > 7.39516 > 6.57538e-05 > 1 $$$$ ZINC01487393 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.2066 -0.0047 -1.6627 C 0 0 0 0 0 0 -7.3976 -0.0215 -0.4964 O 0 0 0 0 0 0 -6.0788 0.3690 -0.6052 C 0 0 0 0 0 0 -5.4741 0.7702 -1.8239 C 0 0 0 0 0 0 -4.1190 1.1537 -1.8600 C 0 0 0 0 0 0 -3.3490 1.1454 -0.6814 C 0 0 0 0 0 0 -3.9414 0.7476 0.5326 C 0 0 0 0 0 0 -5.2950 0.3624 0.5714 C 0 0 0 0 0 0 -5.9834 -0.1233 2.0791 Cl 0 0 0 0 0 0 -1.8894 1.5428 -0.7143 C 0 0 0 0 0 0 -1.0217 0.4223 -0.4006 N 0 0 0 0 0 0 0.3207 0.4462 -0.3160 C 0 0 0 0 0 0 1.0578 -0.7283 -0.0198 C 0 0 0 0 0 0 0.4447 -1.9885 0.2006 C 0 0 0 0 0 0 1.2372 -3.1238 0.4742 C 0 0 0 0 0 0 2.6418 -3.0063 0.5256 C 0 0 0 0 0 0 3.2566 -1.7557 0.3118 C 0 0 0 0 0 0 2.4686 -0.6078 0.0481 C 0 0 0 0 0 0 3.0259 0.6802 -0.1750 C 0 0 0 0 0 0 2.2514 1.7527 -0.4635 N 0 0 0 0 0 0 0.9226 1.6378 -0.5321 N 0 0 0 0 0 0 4.3561 0.9111 -0.0871 N 0 0 0 0 0 0 5.0292 1.7670 -1.0666 C 0 0 0 0 0 0 6.5155 1.3991 -1.2206 C 0 0 0 0 0 0 7.2274 1.4217 0.1386 C 0 0 0 0 0 0 6.4939 0.4927 1.1138 C 0 0 0 0 0 0 5.0089 0.8783 1.2234 C 0 0 0 0 0 0 8.5646 0.9863 -0.0043 O 0 0 0 0 0 0 0.6073 -4.4174 0.6961 C 0 0 0 0 0 0 0.1048 -5.4437 0.8717 N 0 0 0 0 0 0 -8.2816 0.9995 -2.0820 H 0 0 0 0 0 0 -7.8255 -0.6881 -2.4226 H 0 0 0 0 0 0 -9.2146 -0.3293 -1.4046 H 0 0 0 0 0 0 -6.0288 0.7910 -2.7490 H 0 0 0 0 0 0 -3.6725 1.4529 -2.7978 H 0 0 0 0 0 0 -3.3578 0.7385 1.4416 H 0 0 0 0 0 0 -1.7218 2.3471 0.0044 H 0 0 0 0 0 0 -1.6288 1.9401 -1.6970 H 0 0 0 0 0 0 -1.4823 -0.4626 -0.2787 H 0 0 0 0 0 0 -0.6271 -2.0997 0.1597 H 0 0 0 0 0 0 3.2506 -3.8783 0.7257 H 0 0 0 0 0 0 4.3335 -1.6694 0.3336 H 0 0 0 0 0 0 4.5301 1.6844 -2.0337 H 0 0 0 0 0 0 4.9284 2.8076 -0.7539 H 0 0 0 0 0 0 6.5948 0.4054 -1.6645 H 0 0 0 0 0 0 6.9940 2.0894 -1.9157 H 0 0 0 0 0 0 7.2293 2.4380 0.5365 H 0 0 0 0 0 0 6.9624 0.5359 2.0977 H 0 0 0 0 0 0 6.5796 -0.5410 0.7763 H 0 0 0 0 0 0 4.9169 1.8660 1.6782 H 0 0 0 0 0 0 4.4962 0.1877 1.8942 H 0 0 0 0 0 0 9.0340 1.6019 -0.5476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 3 0 0 0 M END > ZINC01487393 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > 35.3301 > 5.89353e-05 > 1 $$$$ ZINC04199932 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.1488 -2.0137 -0.5586 C 0 0 0 0 0 0 4.8307 -2.5338 -0.6390 O 0 0 0 0 0 0 3.7684 -1.6762 -0.4386 C 0 0 0 0 0 0 3.9176 -0.2973 -0.1529 C 0 0 0 0 0 0 2.7921 0.5259 0.0431 C 0 0 0 0 0 0 2.9825 1.8985 0.3232 C 0 0 0 0 0 0 1.8422 2.6920 0.5123 C 0 0 0 0 0 0 0.5701 2.1618 0.4322 C 0 0 0 0 0 0 0.3347 0.8004 0.1585 C 0 0 0 0 0 0 1.4798 -0.0249 -0.0421 C 0 0 0 0 0 0 1.3406 -1.4010 -0.3336 C 0 0 0 0 0 0 2.4721 -2.2303 -0.5307 C 0 0 0 0 0 0 2.3888 -3.5785 -0.8138 O 0 0 0 0 0 0 1.1046 -4.1729 -0.9302 C 0 0 0 0 0 0 -1.0458 0.2933 0.0969 C 0 0 0 0 0 0 -1.8509 0.5525 -1.0297 C 0 0 0 0 0 0 -3.1790 0.0684 -1.1014 C 0 0 0 0 0 0 -3.6918 -0.6811 -0.0195 C 0 0 0 0 0 0 -2.8997 -0.9561 1.1181 C 0 0 0 0 0 0 -1.5760 -0.4573 1.1651 C 0 0 0 0 0 0 -3.4741 -1.7015 2.1273 O 0 0 0 0 0 0 -2.6719 -2.0635 3.2413 C 0 0 0 0 0 0 -4.9710 -1.1675 -0.0901 O 0 0 0 0 0 0 -5.9222 -0.3263 0.5387 C 0 0 0 0 0 0 -4.0202 0.2906 -2.1721 O 0 0 0 0 0 0 -3.5025 0.9604 -3.3116 C 0 0 0 0 0 0 -0.4189 3.2601 0.6908 C 0 0 0 0 0 0 0.4056 4.4053 0.9074 O 0 0 0 0 0 0 1.7314 4.1238 0.8143 C 0 0 0 0 0 0 2.6544 4.9211 0.9570 O 0 0 0 0 0 0 6.8626 -2.8169 -0.7413 H 0 0 0 0 0 0 6.3205 -1.2435 -1.3116 H 0 0 0 0 0 0 6.3575 -1.6071 0.4319 H 0 0 0 0 0 0 4.8959 0.1511 -0.0798 H 0 0 0 0 0 0 3.9683 2.3368 0.3924 H 0 0 0 0 0 0 0.3497 -1.8181 -0.4077 H 0 0 0 0 0 0 1.2195 -5.2321 -1.1600 H 0 0 0 0 0 0 0.5436 -4.0978 0.0022 H 0 0 0 0 0 0 0.5276 -3.7220 -1.7388 H 0 0 0 0 0 0 -1.4210 1.1264 -1.8362 H 0 0 0 0 0 0 -0.9378 -0.6424 2.0155 H 0 0 0 0 0 0 -2.3421 -1.1849 3.7972 H 0 0 0 0 0 0 -3.2594 -2.6809 3.9207 H 0 0 0 0 0 0 -1.8025 -2.6469 2.9350 H 0 0 0 0 0 0 -5.9345 0.6642 0.0816 H 0 0 0 0 0 0 -6.9173 -0.7576 0.4321 H 0 0 0 0 0 0 -5.7160 -0.2175 1.6043 H 0 0 0 0 0 0 -2.6531 0.4250 -3.7381 H 0 0 0 0 0 0 -4.2756 1.0142 -4.0779 H 0 0 0 0 0 0 -3.2048 1.9820 -3.0722 H 0 0 0 0 0 0 -1.0729 3.4080 -0.1688 H 0 0 0 0 0 0 -1.0231 3.0415 1.5717 H 0 0 0 0 0 0 1 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 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 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 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC04199932 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > 48.9965 > 8.90379e-05 > 1 $$$$ ZINC04199927 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.8013 3.4685 0.8194 C 0 0 0 0 0 0 -3.2296 2.3049 1.6443 C 0 0 0 0 0 0 -2.8947 1.1509 0.7965 N 0 0 0 0 0 0 -1.5897 1.0804 0.2547 C 0 0 0 0 0 0 -1.2628 0.0280 -0.5246 C 0 0 0 0 0 0 -2.2098 -1.0364 -0.8452 C 0 0 0 0 0 0 -1.8860 -1.9666 -1.5874 O 0 0 0 0 0 0 -3.4429 -0.8960 -0.2729 N 0 0 0 0 0 0 -3.8102 0.1591 0.5421 C 0 0 0 0 0 0 -4.9412 0.2173 1.0343 O 0 0 0 0 0 0 -4.4469 -1.9507 -0.5515 C 0 0 0 0 0 0 -4.3945 -3.0893 0.4832 C 0 0 0 0 0 0 0.0695 0.1867 -0.9074 N 0 0 0 0 0 0 0.4335 1.3581 -0.3314 C 0 0 0 0 0 0 -0.5170 1.9530 0.3864 N 0 0 0 0 0 0 1.7116 1.8715 -0.4852 N 0 0 0 0 0 0 2.3219 3.0790 0.0352 C 0 0 0 0 0 0 1.8051 4.3509 -0.6355 C 0 0 0 0 0 0 2.8889 5.4010 -0.3639 C 0 0 0 0 0 0 4.1751 4.6225 -0.0375 C 0 0 0 0 0 0 3.8300 3.1386 -0.1994 C 0 0 0 0 0 0 0.8827 -0.7115 -1.7211 C 0 0 0 0 0 0 1.4364 -1.8623 -0.8940 C 0 0 0 0 0 0 1.0610 -3.1916 -1.1888 C 0 0 0 0 0 0 1.5686 -4.2611 -0.4249 C 0 0 0 0 0 0 2.4561 -4.0052 0.6362 C 0 0 0 0 0 0 2.8352 -2.6837 0.9354 C 0 0 0 0 0 0 2.3284 -1.6142 0.1738 C 0 0 0 0 0 0 3.6907 -2.4509 1.9595 F 0 0 0 0 0 0 2.9560 -5.0284 1.3843 O 0 0 0 0 0 0 -3.0890 3.8042 0.0646 H 0 0 0 0 0 0 -4.7233 3.1817 0.3125 H 0 0 0 0 0 0 -4.0285 4.3209 1.4600 H 0 0 0 0 0 0 -3.9360 2.0233 2.4273 H 0 0 0 0 0 0 -2.3384 2.6406 2.1764 H 0 0 0 0 0 0 -5.4564 -1.5361 -0.5803 H 0 0 0 0 0 0 -4.3137 -2.3683 -1.5514 H 0 0 0 0 0 0 -5.1417 -3.8506 0.2569 H 0 0 0 0 0 0 -3.4199 -3.5790 0.4905 H 0 0 0 0 0 0 -4.5965 -2.7224 1.4904 H 0 0 0 0 0 0 2.3337 1.3206 -1.0533 H 0 0 0 0 0 0 2.1211 3.1374 1.1069 H 0 0 0 0 0 0 1.7092 4.1990 -1.7117 H 0 0 0 0 0 0 0.8258 4.6494 -0.2579 H 0 0 0 0 0 0 2.6067 6.0245 0.4857 H 0 0 0 0 0 0 3.0194 6.0622 -1.2215 H 0 0 0 0 0 0 4.4732 4.8247 0.9924 H 0 0 0 0 0 0 5.0072 4.9150 -0.6791 H 0 0 0 0 0 0 4.3892 2.5035 0.4891 H 0 0 0 0 0 0 4.0717 2.8253 -1.2162 H 0 0 0 0 0 0 1.7074 -0.1599 -2.1714 H 0 0 0 0 0 0 0.2865 -1.0801 -2.5560 H 0 0 0 0 0 0 0.3721 -3.3993 -1.9961 H 0 0 0 0 0 0 1.2753 -5.2762 -0.6504 H 0 0 0 0 0 0 2.6259 -0.6078 0.4263 H 0 0 0 0 0 0 3.5257 -4.6874 2.0604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04199927 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 15.2677 > 5.64701e-05 > 1 $$$$ ZINC03792330 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 3.5295 -2.1171 -1.8259 C 0 0 0 0 0 0 4.8931 -2.4885 -1.8729 C 0 0 0 0 0 0 5.6133 -2.4877 -0.6677 C 0 0 0 0 0 0 5.0223 -2.1381 0.5291 C 0 0 0 0 0 0 3.6707 -1.7664 0.6031 C 0 0 0 0 0 0 2.9190 -1.7603 -0.5960 C 0 0 0 0 0 0 1.4628 -1.3489 -0.5627 C 0 0 0 0 0 0 1.3114 0.0615 -0.2565 N 0 0 0 0 0 0 0.1461 0.7314 -0.1440 C 0 0 0 0 0 0 0.1125 2.0959 0.1925 C 0 0 0 0 0 0 1.2698 2.8704 0.4416 C 0 0 0 0 0 0 1.1434 4.2316 0.7726 C 0 0 0 0 0 0 -0.1324 4.8187 0.8554 C 0 0 0 0 0 0 -1.2799 4.0414 0.6052 C 0 0 0 0 0 0 -1.1751 2.6754 0.2733 C 0 0 0 0 0 0 -2.2789 1.9609 0.0381 N 0 0 0 0 0 0 -2.1395 0.6734 -0.2592 C 0 0 0 0 0 0 -0.9754 0.0395 -0.3718 N 0 0 0 0 0 0 -3.3021 -0.0626 -0.4949 N 0 0 0 0 0 0 -3.2982 -1.4702 -0.9215 C 0 0 0 0 0 0 -4.2606 -2.3398 -0.0966 C 0 0 0 0 0 0 -5.6899 -1.7684 -0.1156 C 0 0 0 0 0 0 -5.6446 -0.3026 0.3524 C 0 0 0 0 0 0 -4.6513 0.5224 -0.4819 C 0 0 0 0 0 0 -6.6501 -2.6101 0.7422 C 0 0 0 0 0 0 -6.4093 -3.8327 0.8492 O 0 0 0 0 0 0 2.5513 5.1777 1.0754 Cl 0 0 0 0 0 0 5.9368 -2.2189 1.5285 O 0 0 0 0 0 0 7.1297 -2.6454 0.9227 C 0 0 0 0 0 0 6.9171 -2.8002 -0.4571 O 0 0 0 0 0 0 -7.6314 -2.0271 1.2536 O 0 5 0 0 0 0 2.9495 -2.1049 -2.7376 H 0 0 0 0 0 0 5.3677 -2.7638 -2.8027 H 0 0 0 0 0 0 3.2198 -1.4972 1.5471 H 0 0 0 0 0 0 0.9854 -1.5641 -1.5201 H 0 0 0 0 0 0 0.9356 -1.9402 0.1883 H 0 0 0 0 0 0 2.1668 0.5632 -0.0962 H 0 0 0 0 0 0 2.2556 2.4377 0.3841 H 0 0 0 0 0 0 -0.2287 5.8633 1.1113 H 0 0 0 0 0 0 -2.2650 4.4775 0.6679 H 0 0 0 0 0 0 -3.5837 -1.5070 -1.9727 H 0 0 0 0 0 0 -2.3056 -1.9151 -0.8648 H 0 0 0 0 0 0 -3.9095 -2.4105 0.9338 H 0 0 0 0 0 0 -4.2612 -3.3581 -0.4875 H 0 0 0 0 0 0 -6.0735 -1.8045 -1.1344 H 0 0 0 0 0 0 -5.3677 -0.2647 1.4068 H 0 0 0 0 0 0 -6.6386 0.1413 0.2836 H 0 0 0 0 0 0 -4.6535 1.5427 -0.1006 H 0 0 0 0 0 0 -5.0039 0.5859 -1.5112 H 0 0 0 0 0 0 7.4358 -3.5992 1.3540 H 0 0 0 0 0 0 7.9112 -1.9041 1.0923 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 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 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 9 18 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M CHG 1 31 -1 M END > ZINC03792330 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > -120.681 > 6.09583e-05 > 1 $$$$ ZINC04199926 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -4.3569 2.9009 1.0364 C 0 0 0 0 0 0 -3.6018 1.7988 1.7957 C 0 0 0 0 0 0 -3.1808 0.7120 0.8988 N 0 0 0 0 0 0 -1.9107 0.8120 0.2835 C 0 0 0 0 0 0 -1.5062 -0.1760 -0.5423 C 0 0 0 0 0 0 -2.3361 -1.3399 -0.8408 C 0 0 0 0 0 0 -1.9505 -2.2063 -1.6292 O 0 0 0 0 0 0 -3.5405 -1.3635 -0.1951 N 0 0 0 0 0 0 -3.9828 -0.3791 0.6695 C 0 0 0 0 0 0 -5.0808 -0.4704 1.2272 O 0 0 0 0 0 0 -4.4254 -2.5263 -0.4465 C 0 0 0 0 0 0 -4.1736 -3.6727 0.5496 C 0 0 0 0 0 0 -0.2266 0.1509 -0.9922 N 0 0 0 0 0 0 0.0280 1.3439 -0.4020 C 0 0 0 0 0 0 -0.9452 1.8059 0.3806 N 0 0 0 0 0 0 1.2275 2.0074 -0.6074 N 0 0 0 0 0 0 1.7280 3.2659 -0.0896 C 0 0 0 0 0 0 1.0531 4.4608 -0.7882 C 0 0 0 0 0 0 1.5931 5.7969 -0.2541 C 0 0 0 0 0 0 3.1228 5.8742 -0.3844 C 0 0 0 0 0 0 3.7977 4.6803 0.3099 C 0 0 0 0 0 0 3.2592 3.3448 -0.2276 C 0 0 0 0 0 0 0.6405 -0.6226 -1.8755 C 0 0 0 0 0 0 1.3898 -1.7036 -1.1118 C 0 0 0 0 0 0 1.1460 -3.0726 -1.4005 C 0 0 0 0 0 0 1.8292 -4.0940 -0.7020 C 0 0 0 0 0 0 2.7542 -3.7089 0.2803 C 0 0 0 0 0 0 2.9965 -2.3815 0.5643 C 0 0 0 0 0 0 2.3312 -1.3483 -0.1134 C 0 0 0 0 0 0 3.9262 -2.2887 1.5481 O 0 0 0 0 0 0 4.2619 -3.6109 1.8840 C 0 0 0 0 0 0 3.5237 -4.4925 1.0772 O 0 0 0 0 0 0 -5.2658 2.5145 0.5739 H 0 0 0 0 0 0 -4.6470 3.7059 1.7120 H 0 0 0 0 0 0 -3.7356 3.3362 0.2527 H 0 0 0 0 0 0 -4.2217 1.4171 2.6089 H 0 0 0 0 0 0 -2.7276 2.2294 2.2862 H 0 0 0 0 0 0 -5.4774 -2.2375 -0.4052 H 0 0 0 0 0 0 -4.3036 -2.9023 -1.4642 H 0 0 0 0 0 0 -4.8357 -4.5145 0.3443 H 0 0 0 0 0 0 -3.1482 -4.0394 0.4867 H 0 0 0 0 0 0 -4.3571 -3.3555 1.5770 H 0 0 0 0 0 0 1.8812 1.5329 -1.2083 H 0 0 0 0 0 0 1.4721 3.2997 0.9712 H 0 0 0 0 0 0 1.2160 4.4065 -1.8653 H 0 0 0 0 0 0 -0.0267 4.4192 -0.6364 H 0 0 0 0 0 0 1.3082 5.9101 0.7929 H 0 0 0 0 0 0 1.1298 6.6258 -0.7902 H 0 0 0 0 0 0 3.4859 6.8090 0.0448 H 0 0 0 0 0 0 3.4008 5.8917 -1.4392 H 0 0 0 0 0 0 3.6234 4.7368 1.3854 H 0 0 0 0 0 0 4.8781 4.7299 0.1701 H 0 0 0 0 0 0 3.7277 2.5218 0.3142 H 0 0 0 0 0 0 3.5490 3.2368 -1.2738 H 0 0 0 0 0 0 0.0450 -1.0527 -2.6807 H 0 0 0 0 0 0 1.3570 0.0380 -2.3627 H 0 0 0 0 0 0 0.4226 -3.3471 -2.1556 H 0 0 0 0 0 0 1.6455 -5.1371 -0.9123 H 0 0 0 0 0 0 2.5361 -0.3190 0.1390 H 0 0 0 0 0 0 5.3283 -3.7711 1.7205 H 0 0 0 0 0 0 4.0266 -3.7923 2.9334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 M END > ZINC04199926 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > 17.6271 > 6.78554e-05 > 1 $$$$