ZINC00025296 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 -1.1126 2.5738 0.8591 C 0 0 0 0 0 0 -1.5349 1.1478 0.5366 C 0 0 0 0 0 0 -2.7626 0.7147 1.0812 C 0 0 0 0 0 0 -3.2310 -0.5863 0.8503 C 0 0 0 0 0 0 -2.4705 -1.4722 0.0742 C 0 0 0 0 0 0 -1.2390 -1.0704 -0.4863 C 0 0 0 0 0 0 -0.7610 0.2614 -0.2756 C 0 0 0 0 0 0 0.8524 0.8120 -0.9526 S 0 0 0 0 0 0 1.2664 -0.0638 -2.0586 O 0 0 0 0 0 0 0.8033 2.2586 -1.2182 O 0 0 0 0 0 0 2.0313 0.5699 0.4235 C 0 0 0 0 0 0 1.9409 -0.7879 1.0181 N 0 3 0 0 0 0 2.7096 -1.6459 0.6030 O 0 0 0 0 0 0 1.1469 -0.9469 1.9375 O 0 5 0 0 0 0 -0.4912 -2.1175 -1.2989 C 0 0 0 0 0 0 -1.2184 3.2099 -0.0206 H 0 0 0 0 0 0 -1.7332 3.0051 1.6450 H 0 0 0 0 0 0 -0.0825 2.6221 1.2077 H 0 0 0 0 0 0 -3.3592 1.3820 1.6870 H 0 0 0 0 0 0 -4.1722 -0.9075 1.2736 H 0 0 0 0 0 0 -2.8434 -2.4739 -0.0863 H 0 0 0 0 0 0 3.0436 0.7051 0.0543 H 0 0 0 0 0 0 1.8146 1.2755 1.2187 H 0 0 0 0 0 0 0.5355 -2.2350 -0.9550 H 0 0 0 0 0 0 -0.9621 -3.0976 -1.2204 H 0 0 0 0 0 0 -0.4830 -1.8491 -2.3558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC00025296 > 1 > CORINA 3.44 0027 09.01.2008 > 0.97 > -5.06115 > 0.000137083 > 1 $$$$ ZINC03814347 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -2.5478 -0.2138 -1.0725 C 0 0 0 0 0 0 -3.8858 -0.0857 -0.8044 C 0 0 0 0 0 0 -4.1690 0.9364 0.5748 S 0 0 0 0 0 0 -2.4569 1.1843 0.7759 C 0 0 0 0 0 0 -1.7153 0.5082 -0.1617 C 0 0 0 0 0 0 -0.2073 0.5644 -0.2273 C 0 0 0 0 0 0 0.5222 -0.7782 -0.1542 C 0 0 0 0 0 0 -0.0475 -1.9335 -0.0461 N 0 0 0 0 0 0 0.9965 -2.8032 -0.0606 N 0 0 1 0 0 0 2.2179 -2.1350 -0.1164 N 0 0 2 0 0 0 1.9017 -0.7895 -0.1936 N 0 0 0 0 0 0 2.7656 0.1421 -0.9109 C 0 0 0 0 0 0 3.1118 1.4180 -0.1505 C 0 0 0 0 0 0 2.3370 2.3880 -0.2944 O 0 0 0 0 0 0 4.1499 1.4062 0.5438 O 0 5 0 0 0 0 -2.1304 -0.8021 -1.8774 H 0 0 0 0 0 0 -4.7161 -0.5309 -1.3297 H 0 0 0 0 0 0 -2.0871 1.8158 1.5716 H 0 0 0 0 0 0 0.1752 1.1896 0.5799 H 0 0 0 0 0 0 0.0916 1.0674 -1.1465 H 0 0 0 0 0 0 0.9278 -3.5707 0.6006 H 0 0 0 0 0 0 2.6931 -2.4084 -0.9745 H 0 0 0 0 0 0 3.7030 -0.3524 -1.1620 H 0 0 0 0 0 0 2.3004 0.4213 -1.8556 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 6 20 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 1 15 -1 M END > ZINC03814347 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 19.1076 > 7.7634e-05 > 1 $$$$ ZINC04617744 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.4552 -2.5603 -0.0238 C 0 0 0 0 0 0 -2.1524 -1.0662 -0.0295 C 0 0 0 0 0 0 -0.9088 -0.5372 -0.0067 C 0 0 0 0 0 0 0.3450 -1.2755 -0.0035 C 0 0 0 0 0 0 1.5581 -0.6913 0.0504 C 0 0 0 0 0 0 2.8134 -1.4300 0.0460 C 0 0 0 0 0 0 2.9442 -2.6505 -0.0064 O 0 0 0 0 0 0 3.8568 -0.5988 0.1085 N 0 0 0 0 0 0 3.6458 0.7258 0.1647 C 0 0 0 0 0 0 4.8311 1.8814 0.2467 S 0 0 0 0 0 0 1.9377 1.0296 0.1383 S 0 0 0 0 0 0 -3.3312 -0.1754 -0.0057 C 0 0 0 0 0 0 -3.3780 0.9326 0.8718 C 0 0 0 0 0 0 -4.4962 1.7890 0.8911 C 0 0 0 0 0 0 -5.5821 1.5487 0.0290 C 0 0 0 0 0 0 -5.5464 0.4515 -0.8513 C 0 0 0 0 0 0 -4.4274 -0.4041 -0.8682 C 0 0 0 0 0 0 -3.0945 -2.7990 0.8267 H 0 0 0 0 0 0 -1.5750 -3.1930 0.0522 H 0 0 0 0 0 0 -2.9806 -2.8533 -0.9319 H 0 0 0 0 0 0 -0.8421 0.5414 -0.0003 H 0 0 0 0 0 0 0.3292 -2.3537 -0.0579 H 0 0 0 0 0 0 4.7973 -0.9566 0.1142 H 0 0 0 0 0 0 -2.5571 1.1257 1.5469 H 0 0 0 0 0 0 -4.5211 2.6293 1.5696 H 0 0 0 0 0 0 -6.4405 2.2049 0.0426 H 0 0 0 0 0 0 -6.3770 0.2660 -1.5169 H 0 0 0 0 0 0 -4.4151 -1.2336 -1.5590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04617744 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -8.84571 > 0.000115627 > 1 $$$$ ZINC04617743 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.2792 -2.5809 -0.0960 C 0 0 0 0 0 0 2.1371 -1.0673 0.0239 C 0 0 0 0 0 0 0.9543 -0.4145 0.0793 C 0 0 0 0 0 0 -0.3685 -1.0276 0.0845 C 0 0 0 0 0 0 -1.5593 -0.3935 0.0047 C 0 0 0 0 0 0 -1.8118 1.0400 -0.1508 C 0 0 0 0 0 0 -0.9843 1.9428 -0.2461 O 0 0 0 0 0 0 -3.1229 1.2910 -0.1890 N 0 0 0 0 0 0 -3.9972 0.2781 -0.0964 C 0 0 0 0 0 0 -5.6475 0.4291 -0.1305 S 0 0 0 0 0 0 -3.1207 -1.2085 0.0621 S 0 0 0 0 0 0 3.4047 -0.3044 0.0247 C 0 0 0 0 0 0 4.5124 -0.7427 0.7863 C 0 0 0 0 0 0 5.7163 -0.0112 0.7940 C 0 0 0 0 0 0 5.8276 1.1718 0.0403 C 0 0 0 0 0 0 4.7321 1.6217 -0.7194 C 0 0 0 0 0 0 3.5293 0.8887 -0.7250 C 0 0 0 0 0 0 2.7589 -2.9975 0.7889 H 0 0 0 0 0 0 1.3382 -3.1074 -0.2302 H 0 0 0 0 0 0 2.8997 -2.8197 -0.9603 H 0 0 0 0 0 0 1.0091 0.6613 0.1487 H 0 0 0 0 0 0 -0.4319 -2.0966 0.2057 H 0 0 0 0 0 0 -3.4591 2.2339 -0.2914 H 0 0 0 0 0 0 4.4463 -1.6410 1.3812 H 0 0 0 0 0 0 6.5539 -0.3576 1.3818 H 0 0 0 0 0 0 6.7505 1.7337 0.0461 H 0 0 0 0 0 0 4.8129 2.5294 -1.2996 H 0 0 0 0 0 0 2.7017 1.2463 -1.3206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04617743 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -5.5411 > 7.49309e-05 > 1 $$$$ ZINC04130611 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.1295 2.7503 0.0999 C 0 0 0 0 0 0 2.3336 1.4609 0.0226 C 0 0 0 0 0 0 0.9843 1.4723 -0.0045 C 0 0 0 0 0 0 0.1418 0.2856 -0.0900 C 0 0 0 0 0 0 -1.2078 0.2350 -0.0619 C 0 0 0 0 0 0 -2.1503 1.3457 0.0787 C 0 0 0 0 0 0 -1.8906 2.5402 0.1995 O 0 0 0 0 0 0 -3.4107 0.9048 0.0642 N 0 0 0 0 0 0 -3.6549 -0.4078 -0.0655 C 0 0 0 0 0 0 -5.1584 -1.1048 -0.0989 S 0 0 0 0 0 0 -2.1459 -1.2510 -0.1906 S 0 0 0 0 0 0 3.1341 0.2246 0.0276 C 0 0 0 0 0 0 3.0463 -0.6824 1.1061 C 0 0 0 0 0 0 3.8201 -1.8595 1.1140 C 0 0 0 0 0 0 4.6934 -2.1346 0.0443 C 0 0 0 0 0 0 4.7936 -1.2301 -1.0302 C 0 0 0 0 0 0 4.0188 -0.0536 -1.0358 C 0 0 0 0 0 0 3.7303 2.7650 1.0096 H 0 0 0 0 0 0 3.8013 2.8402 -0.7538 H 0 0 0 0 0 0 2.4812 3.6270 0.1096 H 0 0 0 0 0 0 0.5121 2.4425 0.0257 H 0 0 0 0 0 0 0.6403 -0.6652 -0.2102 H 0 0 0 0 0 0 -4.1780 1.5499 0.1511 H 0 0 0 0 0 0 2.3826 -0.4721 1.9324 H 0 0 0 0 0 0 3.7460 -2.5490 1.9424 H 0 0 0 0 0 0 5.2886 -3.0364 0.0497 H 0 0 0 0 0 0 5.4657 -1.4374 -1.8502 H 0 0 0 0 0 0 4.1000 0.6355 -1.8639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04130611 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -5.65141 > 8.23191e-05 > 1 $$$$ ZINC04130609 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.6893 2.9731 0.1454 C 0 0 0 0 0 0 2.1108 1.5734 0.0536 C 0 0 0 0 0 0 0.7770 1.3690 0.0422 C 0 0 0 0 0 0 0.1287 0.0701 -0.0514 C 0 0 0 0 0 0 -1.2056 -0.1115 -0.0178 C 0 0 0 0 0 0 -1.8485 -1.4143 -0.1206 C 0 0 0 0 0 0 -1.2880 -2.5004 -0.2449 O 0 0 0 0 0 0 -3.1773 -1.2965 -0.0600 N 0 0 0 0 0 0 -3.7286 -0.0806 0.0812 C 0 0 0 0 0 0 -5.3544 0.2288 0.1731 S 0 0 0 0 0 0 -2.4676 1.1092 0.1525 S 0 0 0 0 0 0 3.0997 0.4816 0.0279 C 0 0 0 0 0 0 3.1536 -0.4645 1.0749 C 0 0 0 0 0 0 4.1063 -1.5017 1.0524 C 0 0 0 0 0 0 5.0184 -1.5963 -0.0159 C 0 0 0 0 0 0 4.9776 -0.6515 -1.0590 C 0 0 0 0 0 0 4.0234 0.3846 -1.0346 C 0 0 0 0 0 0 3.3249 3.1851 -0.7143 H 0 0 0 0 0 0 1.9088 3.7335 0.1800 H 0 0 0 0 0 0 3.2940 3.0689 1.0477 H 0 0 0 0 0 0 0.1453 2.2438 0.0949 H 0 0 0 0 0 0 0.7474 -0.8095 -0.1723 H 0 0 0 0 0 0 -3.7667 -2.1100 -0.1180 H 0 0 0 0 0 0 2.4595 -0.3942 1.8999 H 0 0 0 0 0 0 4.1377 -2.2235 1.8556 H 0 0 0 0 0 0 5.7497 -2.3916 -0.0343 H 0 0 0 0 0 0 5.6778 -0.7210 -1.8787 H 0 0 0 0 0 0 3.9969 1.1039 -1.8401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04130609 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -8.68092 > 9.84707e-05 > 1 $$$$ ZINC00002070 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 3.3235 -0.3940 -0.0784 C 0 0 0 0 0 0 2.8698 0.9266 0.0959 C 0 0 0 0 0 0 1.4933 1.2024 0.2134 C 0 0 0 0 0 0 0.5550 0.1370 0.1670 C 0 0 0 0 0 0 1.0232 -1.1890 0.0004 C 0 0 0 0 0 0 2.3991 -1.4512 -0.1254 C 0 0 0 0 0 0 2.8318 -2.7228 -0.2872 F 0 0 0 0 0 0 -0.9387 0.4342 0.3155 C 0 0 1 0 0 0 -1.1724 1.8530 0.8659 C 0 0 0 0 0 0 -0.2333 2.8543 0.1814 C 0 0 0 0 0 0 1.1261 2.5131 0.4197 O 0 0 0 0 0 0 -1.6618 0.2131 -1.0164 C 0 0 0 0 0 0 -1.4742 0.8486 -2.0504 O 0 0 0 0 0 0 -2.5349 -0.7717 -0.8568 N 0 0 0 0 0 0 -2.5428 -1.2489 0.3828 C 0 0 0 0 0 0 -3.2484 -2.1579 0.7989 O 0 0 0 0 0 0 -1.6508 -0.5643 1.1016 N 0 0 0 0 0 0 4.3794 -0.5994 -0.1717 H 0 0 0 0 0 0 3.5822 1.7373 0.1410 H 0 0 0 0 0 0 0.3356 -2.0204 -0.0369 H 0 0 0 0 0 0 -2.2111 2.1604 0.7347 H 0 0 0 0 0 0 -0.9763 1.8723 1.9383 H 0 0 0 0 0 0 -0.4118 2.9117 -0.8925 H 0 0 0 0 0 0 -0.4081 3.8552 0.5762 H 0 0 0 0 0 0 -3.1297 -1.1156 -1.5908 H 0 0 0 0 0 0 -1.4533 -0.7594 2.0700 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 M END > ZINC00002070 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_17_12_4_9 > -27.787 > 0.000174347 > 1 $$$$ ZINC03814354 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.3028 -3.8775 -0.4073 C 0 0 0 0 0 0 -0.7775 -2.5032 0.0206 C 0 0 2 0 0 0 -1.4887 -1.3567 -0.7164 C 0 0 0 0 0 0 -0.9401 0.0070 -0.2559 C 0 0 2 0 0 0 0.5845 -0.0222 -0.1334 C 0 0 0 0 0 0 1.3341 1.1755 -0.0421 C 0 0 0 0 0 0 2.7362 1.1355 0.0589 C 0 0 0 0 0 0 3.4060 -0.0999 0.0617 C 0 0 0 0 0 0 2.6712 -1.2959 -0.0379 C 0 0 0 0 0 0 1.2656 -1.2681 -0.1292 C 0 0 0 0 0 0 0.6157 -2.4743 -0.2629 O 0 0 0 0 0 0 3.4396 2.2876 0.1486 F 0 0 0 0 0 0 -1.5741 0.4605 1.0624 C 0 0 0 0 0 0 -1.5102 -0.1354 2.1343 O 0 0 0 0 0 0 -2.2145 1.6007 0.8448 N 0 0 0 0 0 0 -2.1395 1.9932 -0.4220 C 0 0 0 0 0 0 -2.6375 3.0077 -0.8912 O 0 0 0 0 0 0 -1.4300 1.0888 -1.0998 N 0 0 0 0 0 0 -0.7815 -4.6729 0.1260 H 0 0 0 0 0 0 -2.3669 -3.9781 -0.1931 H 0 0 0 0 0 0 -1.1555 -4.0431 -1.4748 H 0 0 0 0 0 0 -0.9114 -2.4107 1.0987 H 0 0 0 0 0 0 -1.3258 -1.4752 -1.7881 H 0 0 0 0 0 0 -2.5670 -1.4148 -0.5587 H 0 0 0 0 0 0 0.8455 2.1382 -0.0449 H 0 0 0 0 0 0 4.4829 -0.1267 0.1355 H 0 0 0 0 0 0 3.1877 -2.2445 -0.0452 H 0 0 0 0 0 0 -2.7072 2.1098 1.5583 H 0 0 0 0 0 0 -1.2113 1.1774 -2.0792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC03814354 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_11_3_1_22 > 4_S_18_13_5_3 > -29.2869 > 0.0001359 > 1 $$$$ ZINC03789766 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.7145 2.9333 0.4775 C 0 0 0 0 0 0 -0.3229 2.7252 0.4621 C 0 0 0 0 0 0 0.2082 1.4440 0.2138 C 0 0 0 0 0 0 -0.6689 0.3547 -0.0334 C 0 0 0 0 0 0 -2.0673 0.5773 -0.0244 C 0 0 0 0 0 0 -2.5860 1.8586 0.2332 C 0 0 0 0 0 0 -3.9242 2.0564 0.2417 F 0 0 0 0 0 0 -0.0946 -1.0343 -0.3181 C 0 0 1 0 0 0 1.3963 -0.9547 -0.6815 C 0 0 0 0 0 0 2.1317 0.0095 0.2656 C 0 0 2 0 0 0 1.5791 1.3254 0.1754 O 0 0 0 0 0 0 3.6276 0.0819 -0.0674 C 0 0 0 0 0 0 4.2785 -0.9270 -0.3119 O 0 0 0 0 0 0 4.1896 1.2838 -0.0901 N 0 0 0 0 0 0 -0.3453 -1.9655 0.8715 C 0 0 0 0 0 0 0.0946 -1.8117 2.0077 O 0 0 0 0 0 0 -1.1206 -2.9607 0.4644 N 0 0 0 0 0 0 -1.4302 -2.8703 -0.8242 C 0 0 0 0 0 0 -2.1331 -3.6511 -1.4516 O 0 0 0 0 0 0 -0.8445 -1.7786 -1.3210 N 0 0 0 0 0 0 -2.1170 3.9163 0.6718 H 0 0 0 0 0 0 0.3428 3.5565 0.6416 H 0 0 0 0 0 0 -2.7596 -0.2302 -0.2097 H 0 0 0 0 0 0 1.8542 -1.9456 -0.6505 H 0 0 0 0 0 0 1.5104 -0.5965 -1.7053 H 0 0 0 0 0 0 2.0571 -0.3273 1.2996 H 0 0 0 0 0 0 3.6002 2.0817 0.0950 H 0 0 0 0 0 0 5.1691 1.3659 -0.3049 H 0 0 0 0 0 0 -1.4360 -3.7044 1.0631 H 0 0 0 0 0 0 -0.9427 -1.4865 -2.2801 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 M END > ZINC03789766 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_20_15_4_9 > 10_S_11_12_9_26 > -59.0375 > 0.000112888 > 1 $$$$ ZINC00398741 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 -2.4132 -3.0252 0.1461 C 0 0 0 0 0 0 -1.0715 -3.4747 0.1667 C 0 0 0 0 0 0 -0.0045 -2.5502 0.1397 C 0 0 0 0 0 0 -0.3140 -1.1774 0.0829 C 0 0 0 0 0 0 -1.6413 -0.7303 0.0785 C 0 0 0 0 0 0 -2.7093 -1.6446 0.1060 C 0 0 0 0 0 0 -1.6414 0.7300 0.0792 C 0 0 0 0 0 0 -2.7096 1.6440 0.1054 C 0 0 0 0 0 0 -2.4138 3.0247 0.1455 C 0 0 0 0 0 0 -1.0721 3.4745 0.1665 C 0 0 0 0 0 0 -0.0049 2.5501 0.1399 C 0 0 0 0 0 0 -0.3142 1.1773 0.0836 C 0 0 0 0 0 0 0.6510 0.0000 0.0454 C 0 0 2 0 0 0 1.5485 0.0005 -1.1905 C 0 0 0 0 0 0 1.1790 0.0008 -2.3631 O 0 0 0 0 0 0 2.8061 0.0005 -0.7674 N 0 0 0 0 0 0 2.8980 0.0001 0.5605 C 0 0 0 0 0 0 3.9395 -0.0000 1.2040 O 0 0 0 0 0 0 1.6677 -0.0002 1.0760 N 0 0 0 0 0 0 -3.2194 -3.7442 0.1672 H 0 0 0 0 0 0 -0.8623 -4.5343 0.2022 H 0 0 0 0 0 0 1.0210 -2.8899 0.1544 H 0 0 0 0 0 0 -3.7324 -1.2986 0.1032 H 0 0 0 0 0 0 -3.7326 1.2979 0.1019 H 0 0 0 0 0 0 -3.2200 3.7436 0.1659 H 0 0 0 0 0 0 -0.8632 4.5342 0.2016 H 0 0 0 0 0 0 1.0204 2.8901 0.1544 H 0 0 0 0 0 0 3.6007 0.0007 -1.3828 H 0 0 0 0 0 0 1.4603 -0.0005 2.0607 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 M END > ZINC00398741 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 13_ANS_4_12_14_19 > 12.7917 > 0.000203074 > 1 $$$$ ZINC00003724 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 -3.0251 2.3117 0.1254 C 0 0 0 0 0 0 -1.6447 2.6101 0.0821 C 0 0 0 0 0 0 -0.7299 1.5421 0.0600 C 0 0 0 0 0 0 -1.1760 0.2143 0.0735 C 0 0 0 0 0 0 -2.5486 -0.0949 0.1331 C 0 0 0 0 0 0 -3.4732 0.9706 0.1546 C 0 0 0 0 0 0 -4.7989 0.7060 0.2063 F 0 0 0 0 0 0 -0.0000 -0.7517 0.0390 C 0 0 2 0 0 0 1.1760 0.2142 0.0741 C 0 0 0 0 0 0 0.7300 1.5420 0.0614 C 0 0 0 0 0 0 1.6449 2.6100 0.0819 C 0 0 0 0 0 0 3.0252 2.3116 0.1256 C 0 0 0 0 0 0 3.4732 0.9704 0.1556 C 0 0 0 0 0 0 2.5485 -0.0951 0.1342 C 0 0 0 0 0 0 4.7989 0.7058 0.2077 F 0 0 0 0 0 0 0.0003 -1.6488 -1.1972 C 0 0 0 0 0 0 0.0006 -1.2735 -2.3674 O 0 0 0 0 0 0 0.0001 -2.9065 -0.7753 N 0 0 0 0 0 0 -0.0002 -2.9992 0.5527 C 0 0 0 0 0 0 -0.0004 -4.0399 1.1964 O 0 0 0 0 0 0 -0.0003 -1.7685 1.0690 N 0 0 0 0 0 0 -3.7496 3.1123 0.1435 H 0 0 0 0 0 0 -1.3019 3.6342 0.0735 H 0 0 0 0 0 0 -2.8938 -1.1179 0.1549 H 0 0 0 0 0 0 1.3021 3.6341 0.0721 H 0 0 0 0 0 0 3.7498 3.1122 0.1430 H 0 0 0 0 0 0 2.8938 -1.1180 0.1562 H 0 0 0 0 0 0 0.0003 -3.7017 -1.3904 H 0 0 0 0 0 0 -0.0006 -1.5669 2.0553 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 M END > ZINC00003724 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 8_ANS_4_9_16_21 > 0.599679 > 0.00013539 > 1 $$$$ ZINC03814356 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 -2.9580 -3.0237 0.4459 C 0 0 0 0 0 0 -1.6381 -3.4750 0.2085 C 0 0 0 0 0 0 -0.5795 -2.5523 0.0611 C 0 0 0 0 0 0 -0.8741 -1.1784 0.1654 C 0 0 0 0 0 0 -2.1826 -0.7301 0.3847 C 0 0 0 0 0 0 -3.2418 -1.6428 0.5321 C 0 0 0 0 0 0 -2.1828 0.7299 0.3836 C 0 0 0 0 0 0 -3.2420 1.6426 0.5315 C 0 0 0 0 0 0 -2.9585 3.0235 0.4446 C 0 0 0 0 0 0 -1.6387 3.4749 0.2065 C 0 0 0 0 0 0 -0.5801 2.5523 0.0593 C 0 0 0 0 0 0 -0.8744 1.1784 0.1639 C 0 0 0 0 0 0 0.0859 0.0001 0.0449 C 0 0 1 0 0 0 1.1522 0.0009 1.1347 C 0 0 0 0 0 0 0.9385 0.0016 2.3491 O 0 0 0 0 0 0 2.3387 0.0007 0.5297 N 0 0 0 0 0 0 2.2370 -0.0001 -0.8054 C 0 0 0 0 0 0 3.1756 -0.0005 -1.6009 O 0 0 0 0 0 0 0.9359 -0.0005 -1.1299 N 0 0 0 0 0 0 0.3384 -0.0015 -2.7440 Cl 0 0 0 0 0 0 3.8389 0.0014 1.3740 Cl 0 0 0 0 0 0 -3.7580 -3.7416 0.5556 H 0 0 0 0 0 0 -1.4398 -4.5352 0.1390 H 0 0 0 0 0 0 0.4272 -2.8984 -0.1223 H 0 0 0 0 0 0 -4.2508 -1.2957 0.6996 H 0 0 0 0 0 0 -4.2508 1.2954 0.7000 H 0 0 0 0 0 0 -3.7586 3.7413 0.5544 H 0 0 0 0 0 0 -1.4406 4.5351 0.1367 H 0 0 0 0 0 0 0.4266 2.8985 -0.1242 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC03814356 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 13_ANR_4_12_14_19 > 53.0226 > 0.000110231 > 1 $$$$ ZINC03803180 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -4.5251 1.0932 -1.5056 C 0 0 0 0 0 0 -4.6703 2.0748 -0.5014 C 0 0 0 0 0 0 -3.6339 2.2866 0.4294 C 0 0 0 0 0 0 -2.4710 1.5058 0.3310 C 0 0 0 0 0 0 -2.2918 0.5111 -0.6654 C 0 0 0 0 0 0 -3.3464 0.3182 -1.5873 C 0 0 0 0 0 0 -0.9974 -0.0348 -0.4142 C 0 0 0 0 0 0 -0.4736 0.6188 0.6754 C 0 0 0 0 0 0 -1.3557 1.5634 1.1429 O 0 0 0 0 0 0 1.1047 0.4622 1.4950 S 0 0 0 0 0 0 1.0838 -0.8202 2.2170 O 0 0 0 0 0 0 1.3592 1.7185 2.2169 O 0 0 0 0 0 0 2.2591 0.3242 0.2345 N 0 0 0 0 0 0 3.0363 -0.8868 0.0214 C 0 0 0 0 0 0 3.6713 -0.5843 -1.3162 C 0 0 0 0 0 0 4.4655 -1.3148 -1.8977 O 0 0 0 0 0 0 3.2194 0.5890 -1.7450 N 0 0 0 0 0 0 2.3646 1.1428 -0.8860 C 0 0 0 0 0 0 1.7178 2.1666 -1.0811 O 0 0 0 0 0 0 -0.1316 -1.5061 -1.4986 Br 0 0 0 0 0 0 -5.3240 0.9348 -2.2184 H 0 0 0 0 0 0 -5.5762 2.6642 -0.4475 H 0 0 0 0 0 0 -3.7232 3.0332 1.2047 H 0 0 0 0 0 0 -3.2397 -0.4315 -2.3580 H 0 0 0 0 0 0 2.3950 -1.7667 -0.0305 H 0 0 0 0 0 0 3.7790 -1.0154 0.8087 H 0 0 0 0 0 0 3.4655 0.9930 -2.6331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 M END > ZINC03803180 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -41.3119 > 0.000201059 > 1 $$$$ ZINC03814346 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.4831 0.1053 -0.2536 C 0 0 0 0 0 0 -3.4332 0.4906 0.7992 C 0 0 0 0 0 0 -4.0024 1.4682 1.8399 C 0 0 0 0 0 0 -2.1677 1.0360 0.1419 C 0 0 0 0 0 0 -2.2107 2.2685 -0.5424 C 0 0 0 0 0 0 -1.0505 2.7860 -1.1422 C 0 0 0 0 0 0 0.1590 2.0729 -1.0721 C 0 0 0 0 0 0 0.2266 0.8231 -0.4078 C 0 0 0 0 0 0 -0.9488 0.3174 0.1972 C 0 0 0 0 0 0 -0.9020 -0.8749 0.8666 O 0 0 0 0 0 0 0.0513 -1.8322 0.4098 C 0 0 2 0 0 0 1.4367 -1.2452 0.0706 C 0 0 0 0 0 0 2.7386 -2.3134 0.1273 S 0 0 0 0 0 0 1.4539 0.0735 -0.3117 N 0 0 0 0 0 0 2.7284 0.7302 -0.6913 C 0 0 0 0 0 0 3.1369 1.7937 0.3218 C 0 0 0 0 0 0 3.2202 1.4387 1.5168 O 0 0 0 0 0 0 -0.5576 -2.7431 -0.7026 C 0 0 0 0 0 0 -1.8233 -3.4595 -0.1994 C 0 0 0 0 0 0 -0.8406 -2.0329 -2.0422 C 0 0 0 0 0 0 3.3489 2.9407 -0.1264 O 0 5 0 0 0 0 -4.0781 -0.6310 -0.9487 H 0 0 0 0 0 0 -5.3661 -0.3314 0.2127 H 0 0 0 0 0 0 -4.8045 0.9692 -0.8354 H 0 0 0 0 0 0 -3.1804 -0.4204 1.3414 H 0 0 0 0 0 0 -4.8636 1.0393 2.3520 H 0 0 0 0 0 0 -3.2523 1.7017 2.5967 H 0 0 0 0 0 0 -4.3195 2.4076 1.3879 H 0 0 0 0 0 0 -3.1301 2.8304 -0.5989 H 0 0 0 0 0 0 -1.0757 3.7417 -1.6439 H 0 0 0 0 0 0 1.0331 2.5247 -1.5170 H 0 0 0 0 0 0 0.2009 -2.4662 1.2854 H 0 0 0 0 0 0 3.5809 0.0638 -0.7880 H 0 0 0 0 0 0 2.6368 1.1841 -1.6758 H 0 0 0 0 0 0 0.1717 -3.5254 -0.9175 H 0 0 0 0 0 0 -1.6201 -4.0229 0.7116 H 0 0 0 0 0 0 -2.6169 -2.7454 0.0239 H 0 0 0 0 0 0 -2.2041 -4.1602 -0.9425 H 0 0 0 0 0 0 0.0526 -1.5510 -2.4412 H 0 0 0 0 0 0 -1.1874 -2.7406 -2.7949 H 0 0 0 0 0 0 -1.6091 -1.2670 -1.9361 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 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 M CHG 1 21 -1 M END > ZINC03814346 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11_S_10_12_18_32 > 15.406 > 7.55258e-05 > 1 $$$$ ZINC03780343 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.6199 0.3681 1.8801 C 0 0 0 0 0 0 3.1345 0.5318 0.5114 N 0 0 0 0 0 0 4.5947 0.6907 0.4009 C 0 0 0 0 0 0 5.2970 -0.6132 0.7778 C 0 0 0 0 0 0 4.8276 -1.6691 0.2957 O 0 0 0 0 0 0 2.3208 0.4483 -0.5829 C 0 0 0 0 0 0 2.6379 1.0373 -2.1219 S 0 0 0 0 0 0 1.0673 -0.3264 -0.3633 C 0 0 0 0 0 0 1.2075 -1.7268 -0.2654 C 0 0 0 0 0 0 0.0895 -2.5494 -0.0729 C 0 0 0 0 0 0 -1.1893 -1.9792 0.0246 C 0 0 0 0 0 0 -1.3796 -0.5760 -0.0564 C 0 0 0 0 0 0 -0.2339 0.2522 -0.2466 C 0 0 0 0 0 0 -0.4138 1.6516 -0.2998 C 0 0 0 0 0 0 -1.6868 2.2221 -0.1861 C 0 0 0 0 0 0 -2.8351 1.4157 -0.0116 C 0 0 0 0 0 0 -2.6853 -0.0013 0.0553 C 0 0 0 0 0 0 -3.9120 -0.9185 0.2487 C 0 0 0 0 0 0 -3.7810 -1.6157 1.3793 F 0 0 0 0 0 0 -5.0881 -0.2964 0.3237 F 0 0 0 0 0 0 -4.0047 -1.7727 -0.7728 F 0 0 0 0 0 0 -4.0941 1.9739 0.1000 O 0 0 0 0 0 0 -4.2472 3.3831 0.0041 C 0 0 0 0 0 0 6.2534 -0.5302 1.5758 O 0 5 0 0 0 0 1.6748 0.8912 2.0277 H 0 0 0 0 0 0 3.3255 0.7602 2.6137 H 0 0 0 0 0 0 2.4776 -0.6898 2.1071 H 0 0 0 0 0 0 4.9405 0.9709 -0.5919 H 0 0 0 0 0 0 4.9304 1.4779 1.0750 H 0 0 0 0 0 0 2.1967 -2.1674 -0.3331 H 0 0 0 0 0 0 0.2197 -3.6196 0.0011 H 0 0 0 0 0 0 -2.0129 -2.6596 0.1719 H 0 0 0 0 0 0 0.4244 2.3207 -0.4305 H 0 0 0 0 0 0 -1.7453 3.2978 -0.2389 H 0 0 0 0 0 0 -3.7164 3.8987 0.8055 H 0 0 0 0 0 0 -3.9051 3.7584 -0.9614 H 0 0 0 0 0 0 -5.3037 3.6342 0.0971 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 6 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M CHG 1 24 -1 M END > ZINC03780343 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 37.0091 > 8.69932e-05 > 1 $$$$ ZINC03814350 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.5921 3.3476 -0.5323 C 0 0 0 0 0 0 3.6191 2.7262 -1.2689 C 0 0 0 0 0 0 3.7491 1.3260 -1.2393 C 0 0 0 0 0 0 2.8588 0.5543 -0.4712 C 0 0 0 0 0 0 1.8185 1.1591 0.2946 C 0 0 0 0 0 0 1.7055 2.5703 0.2420 C 0 0 0 0 0 0 1.1008 0.1170 0.9738 C 0 0 0 0 0 0 1.6985 -1.0604 0.6041 C 0 0 0 0 0 0 2.7416 -0.8125 -0.2779 N 0 0 0 0 0 0 3.5789 -1.8328 -0.8925 C 0 0 0 0 0 0 4.9927 -1.8735 -0.3173 C 0 0 0 0 0 0 5.1417 -2.4524 0.7808 O 0 0 0 0 0 0 -0.0601 0.2679 1.9087 C 0 0 0 0 0 0 -1.3711 0.2040 1.1949 C 0 0 0 0 0 0 -2.2436 -0.7940 1.3940 N 0 0 0 0 0 0 -3.3611 -0.6173 0.5859 C 0 0 0 0 0 0 -4.4843 -1.4662 0.5054 C 0 0 0 0 0 0 -5.5589 -1.1718 -0.3516 C 0 0 0 0 0 0 -5.5338 -0.0138 -1.1494 C 0 0 0 0 0 0 -4.4277 0.8552 -1.0902 C 0 0 0 0 0 0 -3.3572 0.5526 -0.2288 C 0 0 0 0 0 0 -1.8710 1.4536 0.0437 S 0 0 0 0 0 0 -6.6242 -2.0038 -0.4087 F 0 0 0 0 0 0 5.8968 -1.3419 -0.9983 O 0 5 0 0 0 0 2.4937 4.4231 -0.5524 H 0 0 0 0 0 0 4.3148 3.3155 -1.8486 H 0 0 0 0 0 0 4.5463 0.8221 -1.7713 H 0 0 0 0 0 0 0.9272 3.0541 0.8096 H 0 0 0 0 0 0 1.4742 -2.0748 0.9015 H 0 0 0 0 0 0 3.1191 -2.8113 -0.7600 H 0 0 0 0 0 0 3.6319 -1.6450 -1.9646 H 0 0 0 0 0 0 -0.0011 1.2194 2.4368 H 0 0 0 0 0 0 -0.0317 -0.5073 2.6754 H 0 0 0 0 0 0 -4.5089 -2.3564 1.1117 H 0 0 0 0 0 0 -6.3659 0.1977 -1.8057 H 0 0 0 0 0 0 -4.3896 1.7461 -1.6989 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 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 28 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 M CHG 1 24 -1 M END > ZINC03814350 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -11.2194 > 0.0001064 > 1 $$$$ ZINC03814348 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.9480 3.3887 -0.3692 C 0 0 0 0 0 0 3.9625 2.8144 -1.1593 C 0 0 0 0 0 0 4.1090 1.4160 -1.1972 C 0 0 0 0 0 0 3.2475 0.5992 -0.4432 C 0 0 0 0 0 0 2.2202 1.1554 0.3753 C 0 0 0 0 0 0 2.0904 2.5661 0.3908 C 0 0 0 0 0 0 1.5310 0.0742 1.0225 C 0 0 0 0 0 0 2.1330 -1.0775 0.5851 C 0 0 0 0 0 0 3.1506 -0.7763 -0.3099 N 0 0 0 0 0 0 3.9842 -1.7569 -0.9907 C 0 0 0 0 0 0 5.4142 -1.7995 -0.4569 C 0 0 0 0 0 0 5.6004 -2.4112 0.6173 O 0 0 0 0 0 0 0.3904 0.1670 1.9888 C 0 0 0 0 0 0 -0.9311 0.1569 1.2924 C 0 0 0 0 0 0 -1.7587 -0.8946 1.3481 N 0 0 0 0 0 0 -2.8968 -0.6554 0.5772 C 0 0 0 0 0 0 -3.9917 -1.5323 0.3737 C 0 0 0 0 0 0 -5.0818 -1.1479 -0.4326 C 0 0 0 0 0 0 -5.1055 0.1161 -1.0451 C 0 0 0 0 0 0 -4.0365 1.0043 -0.8535 C 0 0 0 0 0 0 -2.9463 0.6232 -0.0527 C 0 0 0 0 0 0 -1.4968 1.5397 0.3459 S 0 0 0 0 0 0 -4.0659 2.2254 -1.4372 F 0 0 0 0 0 0 -6.1237 -1.9932 -0.6197 F 0 0 0 0 0 0 -3.9993 -2.7544 0.9618 F 0 0 0 0 0 0 6.2923 -1.2346 -1.1450 O 0 5 0 0 0 0 2.8371 4.4627 -0.3375 H 0 0 0 0 0 0 4.6362 3.4382 -1.7288 H 0 0 0 0 0 0 4.8979 0.9472 -1.7718 H 0 0 0 0 0 0 1.3224 3.0151 0.9995 H 0 0 0 0 0 0 1.9283 -2.1073 0.8410 H 0 0 0 0 0 0 3.5429 -2.7472 -0.8869 H 0 0 0 0 0 0 4.0040 -1.5233 -2.0549 H 0 0 0 0 0 0 0.4655 1.0804 2.5786 H 0 0 0 0 0 0 0.4272 -0.6589 2.7003 H 0 0 0 0 0 0 -5.9448 0.4030 -1.6602 H 0 0 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 29 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 30 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 M CHG 1 26 -1 M END > ZINC03814348 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -0.700821 > 6.86843e-05 > 1 $$$$ ZINC03814351 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.8414 4.5833 -0.2680 C 0 0 0 0 0 0 2.9490 3.0743 -0.3262 C 0 0 0 0 0 0 3.9444 2.4691 -1.1202 C 0 0 0 0 0 0 4.0435 1.0675 -1.1691 C 0 0 0 0 0 0 3.1549 0.2743 -0.4225 C 0 0 0 0 0 0 2.1476 0.8579 0.4006 C 0 0 0 0 0 0 2.0658 2.2718 0.4282 C 0 0 0 0 0 0 1.4219 -0.2044 1.0391 C 0 0 0 0 0 0 1.9840 -1.3723 0.5916 C 0 0 0 0 0 0 3.0111 -1.0983 -0.3013 N 0 0 0 0 0 0 3.8107 -2.1007 -0.9910 C 0 0 0 0 0 0 5.2361 -2.2026 -0.4533 C 0 0 0 0 0 0 5.3956 -2.8330 0.6145 O 0 0 0 0 0 0 0.2855 -0.0802 2.0067 C 0 0 0 0 0 0 -1.0338 -0.0096 1.3098 C 0 0 0 0 0 0 -1.9022 -1.0292 1.3214 N 0 0 0 0 0 0 -3.0279 -0.7142 0.5597 C 0 0 0 0 0 0 -4.1556 -1.5384 0.3188 C 0 0 0 0 0 0 -5.2276 -1.0788 -0.4722 C 0 0 0 0 0 0 -5.2004 0.2093 -1.0319 C 0 0 0 0 0 0 -4.0981 1.0465 -0.8024 C 0 0 0 0 0 0 -3.0259 0.5904 -0.0167 C 0 0 0 0 0 0 -1.5430 1.4324 0.4212 S 0 0 0 0 0 0 -4.0784 2.2910 -1.3348 F 0 0 0 0 0 0 -6.3012 -1.8743 -0.6954 F 0 0 0 0 0 0 -4.2125 -2.7826 0.8559 F 0 0 0 0 0 0 6.1374 -1.6643 -1.1326 O 0 5 0 0 0 0 3.4422 4.9693 0.5557 H 0 0 0 0 0 0 3.1986 5.0338 -1.1945 H 0 0 0 0 0 0 1.8074 4.8946 -0.1189 H 0 0 0 0 0 0 4.6429 3.0681 -1.6864 H 0 0 0 0 0 0 4.8166 0.5773 -1.7472 H 0 0 0 0 0 0 1.3122 2.7344 1.0445 H 0 0 0 0 0 0 1.7444 -2.3968 0.8385 H 0 0 0 0 0 0 3.3326 -3.0752 -0.9006 H 0 0 0 0 0 0 3.8430 -1.8553 -2.0523 H 0 0 0 0 0 0 0.4040 0.8141 2.6183 H 0 0 0 0 0 0 0.2809 -0.9237 2.6982 H 0 0 0 0 0 0 -6.0262 0.5540 -1.6355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 M CHG 1 27 -1 M END > ZINC03814351 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -3.51763 > 0.00010097 > 1 $$$$ ZINC03814353 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.2379 -4.0090 0.3960 C 0 0 0 0 0 0 3.3345 -3.5285 1.1369 C 0 0 0 0 0 0 3.6521 -2.1584 1.1041 C 0 0 0 0 0 0 2.8731 -1.2773 0.3307 C 0 0 0 0 0 0 1.7617 -1.7394 -0.4346 C 0 0 0 0 0 0 1.4631 -3.1227 -0.3806 C 0 0 0 0 0 0 1.1862 -0.6117 -1.1118 C 0 0 0 0 0 0 1.9383 0.4758 -0.7487 C 0 0 0 0 0 0 2.9484 0.0913 0.1209 N 0 0 0 0 0 0 3.9235 1.0008 0.7028 C 0 0 0 0 0 0 5.1003 1.2712 -0.2530 C 0 0 0 0 0 0 6.1260 2.2392 0.3396 C 0 0 0 0 0 0 5.9642 2.6298 1.5168 O 0 0 0 0 0 0 0.0036 -0.6066 -2.0316 C 0 0 0 0 0 0 -1.2700 -0.3368 -1.2990 C 0 0 0 0 0 0 -1.9750 0.7857 -1.4876 N 0 0 0 0 0 0 -3.0929 0.8009 -0.6521 C 0 0 0 0 0 0 -4.0714 1.8212 -0.5512 C 0 0 0 0 0 0 -5.1555 1.6935 0.3403 C 0 0 0 0 0 0 -5.2889 0.5475 1.1417 C 0 0 0 0 0 0 -4.3369 -0.4795 1.0546 C 0 0 0 0 0 0 -3.2530 -0.3543 0.1688 C 0 0 0 0 0 0 -1.9377 -1.4857 -0.1320 S 0 0 0 0 0 0 -4.4728 -1.5877 1.8202 F 0 0 0 0 0 0 -6.0863 2.6738 0.4277 F 0 0 0 0 0 0 -3.9723 2.9326 -1.3220 F 0 0 0 0 0 0 7.0658 2.5731 -0.4118 O 0 5 0 0 0 0 1.9930 -5.0612 0.4217 H 0 0 0 0 0 0 3.9336 -4.2062 1.7286 H 0 0 0 0 0 0 4.4936 -1.7722 1.6607 H 0 0 0 0 0 0 0.6256 -3.5013 -0.9448 H 0 0 0 0 0 0 1.8427 1.5135 -1.0381 H 0 0 0 0 0 0 4.2878 0.5864 1.6435 H 0 0 0 0 0 0 3.4249 1.9374 0.9563 H 0 0 0 0 0 0 4.7426 1.6941 -1.1908 H 0 0 0 0 0 0 5.6158 0.3425 -0.4941 H 0 0 0 0 0 0 0.1333 0.1434 -2.8130 H 0 0 0 0 0 0 -0.0875 -1.5653 -2.5419 H 0 0 0 0 0 0 -6.1228 0.4574 1.8212 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 M CHG 1 27 -1 M END > ZINC03814353 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -4.12062 > 6.12284e-05 > 1 $$$$ ZINC03814349 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.0139 3.6723 0.1813 C 0 0 0 0 0 0 2.9145 2.1664 0.0682 C 0 0 0 0 0 0 1.9345 1.4614 0.7968 C 0 0 0 0 0 0 1.8562 0.0564 0.7016 C 0 0 0 0 0 0 2.7545 -0.6390 -0.1331 C 0 0 0 0 0 0 3.7407 0.0577 -0.8610 C 0 0 0 0 0 0 3.8167 1.4626 -0.7563 C 0 0 0 0 0 0 4.6997 -0.7005 -1.7747 C 0 0 0 0 0 0 5.6784 -1.5449 -0.9530 C 0 0 0 0 0 0 5.2677 -2.6512 -0.5346 O 0 0 0 0 0 0 0.8201 -0.7084 1.5012 C 0 0 0 0 0 0 -0.5435 -0.6142 0.8972 C 0 0 0 0 0 0 -1.5109 0.1489 1.4261 N 0 0 0 0 0 0 -2.6618 0.0791 0.6407 C 0 0 0 0 0 0 -3.8879 0.7545 0.8630 C 0 0 0 0 0 0 -4.9743 0.5834 -0.0182 C 0 0 0 0 0 0 -4.8621 -0.2642 -1.1326 C 0 0 0 0 0 0 -3.6596 -0.9462 -1.3724 C 0 0 0 0 0 0 -2.5732 -0.7762 -0.4969 C 0 0 0 0 0 0 -0.9723 -1.5053 -0.5690 S 0 0 0 0 0 0 -3.5568 -1.7659 -2.4447 F 0 0 0 0 0 0 -6.1417 1.2339 0.2040 F 0 0 0 0 0 0 -4.0246 1.5748 1.9348 F 0 0 0 0 0 0 6.8344 -1.0920 -0.8005 O 0 5 0 0 0 0 3.7724 3.9398 0.9171 H 0 0 0 0 0 0 3.2934 4.1110 -0.7768 H 0 0 0 0 0 0 2.0629 4.1066 0.4896 H 0 0 0 0 0 0 1.2455 1.9928 1.4369 H 0 0 0 0 0 0 2.7176 -1.7178 -0.2083 H 0 0 0 0 0 0 4.5806 1.9936 -1.3053 H 0 0 0 0 0 0 4.1365 -1.3575 -2.4361 H 0 0 0 0 0 0 5.2621 -0.0121 -2.4045 H 0 0 0 0 0 0 0.7970 -0.3244 2.5215 H 0 0 0 0 0 0 1.1058 -1.7587 1.5698 H 0 0 0 0 0 0 -5.6988 -0.3910 -1.8027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 M CHG 1 24 -1 M END > ZINC03814349 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 10.1118 > 9.44528e-05 > 1 $$$$ ZINC03783240 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.0860 2.2814 1.2664 C 0 0 0 0 0 0 -4.0516 2.9610 1.9357 C 0 0 0 0 0 0 -2.7451 2.4369 1.9210 C 0 0 0 0 0 0 -2.4680 1.2323 1.2358 C 0 0 0 0 0 0 -3.5045 0.5469 0.5557 C 0 0 0 0 0 0 -4.8150 1.0810 0.5810 C 0 0 0 0 0 0 -3.1807 -0.7135 -0.1564 C 0 0 0 0 0 0 -1.9697 -1.1743 -0.0909 N 0 0 0 0 0 0 -0.9459 -0.5243 0.5702 N 0 0 0 0 0 0 -1.0766 0.6625 1.2193 C 0 0 0 0 0 0 -0.1479 1.2498 1.7805 O 0 0 0 0 0 0 0.3627 -1.1650 0.3951 C 0 0 0 0 0 0 1.3774 -0.3286 -0.3785 C 0 0 0 0 0 0 0.9974 0.2862 -1.5925 C 0 0 0 0 0 0 1.9225 1.0634 -2.3156 C 0 0 0 0 0 0 3.2340 1.2245 -1.8311 C 0 0 0 0 0 0 3.6215 0.6029 -0.6293 C 0 0 0 0 0 0 2.6989 -0.1758 0.0951 C 0 0 0 0 0 0 3.0958 -0.7771 1.2426 F 0 0 0 0 0 0 4.5637 2.3407 -2.8641 Br 0 0 0 0 0 0 -4.2766 -1.4355 -0.9278 C 0 0 0 0 0 0 -3.8094 -2.6011 -1.8037 C 0 0 0 0 0 0 -3.3309 -2.3173 -2.9245 O 0 0 0 0 0 0 -4.0085 -3.7559 -1.3666 O 0 5 0 0 0 0 -6.0903 2.6786 1.2765 H 0 0 0 0 0 0 -4.2584 3.8819 2.4610 H 0 0 0 0 0 0 -1.9504 2.9574 2.4366 H 0 0 0 0 0 0 -5.6257 0.5763 0.0770 H 0 0 0 0 0 0 0.7534 -1.4011 1.3856 H 0 0 0 0 0 0 0.2580 -2.1233 -0.1174 H 0 0 0 0 0 0 -0.0091 0.1559 -1.9694 H 0 0 0 0 0 0 1.6256 1.5329 -3.2420 H 0 0 0 0 0 0 4.6286 0.7211 -0.2611 H 0 0 0 0 0 0 -5.0390 -1.8001 -0.2406 H 0 0 0 0 0 0 -4.7652 -0.7368 -1.6054 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC03783240 > 10 > CORINA 3.44 0027 09.01.2008 > 0.99 > 20.905 > 9.49547e-05 > 1 $$$$ ZINC03777803 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.1160 -2.6687 -0.4171 C 0 0 0 0 0 0 -3.0285 -2.2743 -1.2188 C 0 0 0 0 0 0 -2.3516 -1.0638 -0.9484 C 0 0 0 0 0 0 -2.7555 -0.2440 0.1198 C 0 0 0 0 0 0 -3.8611 -0.6427 0.9150 C 0 0 0 0 0 0 -4.5337 -1.8508 0.6485 C 0 0 0 0 0 0 -5.8641 -2.3439 1.6310 Cl 0 0 0 0 0 0 -2.0237 0.9658 0.3481 N 0 0 0 0 0 0 -0.8395 1.2259 -0.2755 C 0 0 0 0 0 0 -0.0926 2.1330 0.1120 O 0 0 0 0 0 0 -0.4845 0.4543 -1.3523 N 0 0 0 0 0 0 -1.2042 -0.6100 -1.7968 C 0 0 0 0 0 0 -0.9301 -1.2503 -2.8196 O 0 0 0 0 0 0 0.7885 0.7675 -2.0495 C 0 0 0 0 0 0 2.0566 0.5977 -1.2119 C 0 0 0 0 0 0 2.9225 1.6966 -1.0226 C 0 0 0 0 0 0 4.0927 1.5555 -0.2518 C 0 0 0 0 0 0 4.4051 0.3136 0.3314 C 0 0 0 0 0 0 3.5469 -0.7858 0.1462 C 0 0 0 0 0 0 2.3760 -0.6463 -0.6222 C 0 0 0 0 0 0 1.5621 -1.7153 -0.7904 F 0 0 0 0 0 0 6.0881 0.1086 1.4295 Br 0 0 0 0 0 0 -2.5840 1.9959 1.2445 C 0 0 0 0 0 0 -3.8056 2.6262 0.5867 C 0 0 0 0 0 0 -3.6765 2.9884 -0.6034 O 0 0 0 0 0 0 -4.8528 2.6626 1.2639 O 0 5 0 0 0 0 -4.6365 -3.5922 -0.6218 H 0 0 0 0 0 0 -2.7168 -2.8974 -2.0448 H 0 0 0 0 0 0 -4.2226 -0.0268 1.7254 H 0 0 0 0 0 0 0.9399 0.1948 -2.9649 H 0 0 0 0 0 0 0.7227 1.8015 -2.3928 H 0 0 0 0 0 0 2.6797 2.6578 -1.4526 H 0 0 0 0 0 0 4.7476 2.4010 -0.1013 H 0 0 0 0 0 0 3.7840 -1.7381 0.5946 H 0 0 0 0 0 0 -2.8482 1.5714 2.2114 H 0 0 0 0 0 0 -1.9032 2.8146 1.4763 H 0 0 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 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC03777803 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -36.0424 > 8.24763e-05 > 1 $$$$ ZINC00598588 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -4.3419 2.4429 1.8275 C 0 0 0 0 0 0 -3.4020 3.0671 0.9607 C 0 0 0 0 0 0 -2.7099 2.0760 0.3225 C 0 0 0 0 0 0 -3.1802 0.8581 0.7678 N 0 0 0 0 0 0 -4.1960 1.0909 1.6892 C 0 0 0 0 0 0 -2.6954 -0.4271 0.2781 C 0 0 1 0 0 0 -2.4340 -1.4430 1.4192 C 0 0 0 0 0 0 -3.3900 -2.5764 1.0811 C 0 0 0 0 0 0 -3.5076 -3.5881 1.7620 O 0 0 0 0 0 0 -4.0843 -2.3137 -0.0169 N 0 0 0 0 0 0 -3.7734 -1.1416 -0.5561 C 0 0 0 0 0 0 -4.3079 -0.6704 -1.5587 O 0 0 0 0 0 0 -1.4676 -0.2737 -0.6654 C 0 0 0 0 0 0 -0.8931 -1.3101 -1.0198 O 0 0 0 0 0 0 -1.0373 0.9548 -1.0799 N 0 0 0 0 0 0 -1.6203 2.1202 -0.6808 C 0 0 0 0 0 0 -1.2710 3.2258 -1.0965 O 0 0 0 0 0 0 0.1821 1.0359 -1.9245 C 0 0 0 0 0 0 1.4606 0.4215 -1.3459 C 0 0 0 0 0 0 2.3335 -0.2810 -2.2054 C 0 0 0 0 0 0 3.5215 -0.8496 -1.7062 C 0 0 0 0 0 0 3.8484 -0.7148 -0.3446 C 0 0 0 0 0 0 2.9890 -0.0102 0.5175 C 0 0 0 0 0 0 1.8009 0.5584 0.0217 C 0 0 0 0 0 0 0.9858 1.2288 0.8715 F 0 0 0 0 0 0 5.5513 -1.5307 0.3701 Br 0 0 0 0 0 0 -5.0534 2.9339 2.4771 H 0 0 0 0 0 0 -3.2438 4.1265 0.8118 H 0 0 0 0 0 0 -4.7311 0.2802 2.1652 H 0 0 0 0 0 0 -1.4116 -1.8231 1.4402 H 0 0 0 0 0 0 -2.6557 -1.0480 2.4100 H 0 0 0 0 0 0 -4.7713 -2.9401 -0.4013 H 0 0 0 0 0 0 0.4439 2.0524 -2.2211 H 0 0 0 0 0 0 -0.0503 0.5317 -2.8641 H 0 0 0 0 0 0 2.0933 -0.3927 -3.2528 H 0 0 0 0 0 0 4.1846 -1.3909 -2.3655 H 0 0 0 0 0 0 3.2416 0.0947 1.5617 H 0 0 0 0 0 0 1 5 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 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 M END > ZINC00598588 > 11 > CORINA 3.44 0027 09.01.2008 > 0.99 > 6_S_4_13_11_7 > -6.30588 > 0.000106292 > 1 $$$$ ZINC03814352 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.6810 -3.4595 0.2260 C 0 0 0 0 0 0 5.0135 -3.0590 0.4460 C 0 0 0 0 0 0 5.3322 -1.6894 0.4885 C 0 0 0 0 0 0 4.3217 -0.7289 0.3052 C 0 0 0 0 0 0 2.9679 -1.1076 0.0644 C 0 0 0 0 0 0 2.6720 -2.4920 0.0348 C 0 0 0 0 0 0 2.1918 0.0890 -0.1008 C 0 0 0 0 0 0 3.0670 1.1339 0.0481 C 0 0 0 0 0 0 4.3408 0.6561 0.3232 N 0 0 0 0 0 0 5.5093 1.4865 0.5756 C 0 0 0 0 0 0 6.4558 1.5643 -0.6189 C 0 0 0 0 0 0 6.1581 2.3744 -1.5236 O 0 0 0 0 0 0 0.7251 0.1905 -0.3844 C 0 0 0 0 0 0 -0.1120 0.1178 0.8988 C 0 0 0 0 0 0 -1.5748 0.2424 0.6326 C 0 0 0 0 0 0 -2.3406 -0.8193 0.3524 N 0 0 0 0 0 0 -3.6540 -0.4170 0.1050 C 0 0 0 0 0 0 -4.7573 -1.2465 -0.2161 C 0 0 0 0 0 0 -6.0336 -0.6923 -0.4402 C 0 0 0 0 0 0 -6.2351 0.6948 -0.3477 C 0 0 0 0 0 0 -5.1587 1.5368 -0.0300 C 0 0 0 0 0 0 -3.8844 0.9878 0.1937 C 0 0 0 0 0 0 -2.3826 1.8138 0.5999 S 0 0 0 0 0 0 -5.3554 2.8730 0.0608 F 0 0 0 0 0 0 -7.0818 -1.4944 -0.7453 F 0 0 0 0 0 0 -4.5904 -2.5893 -0.3083 F 0 0 0 0 0 0 7.4678 0.8307 -0.5885 O 0 5 0 0 0 0 3.4359 -4.5109 0.1891 H 0 0 0 0 0 0 5.7948 -3.7945 0.5718 H 0 0 0 0 0 0 6.3511 -1.3502 0.6254 H 0 0 0 0 0 0 1.6557 -2.8040 -0.1468 H 0 0 0 0 0 0 2.9011 2.1993 -0.0225 H 0 0 0 0 0 0 5.1905 2.4946 0.8373 H 0 0 0 0 0 0 6.0473 1.0872 1.4350 H 0 0 0 0 0 0 0.5127 1.1229 -0.9086 H 0 0 0 0 0 0 0.4229 -0.6096 -1.0613 H 0 0 0 0 0 0 0.0746 -0.8250 1.4149 H 0 0 0 0 0 0 0.1869 0.9119 1.5839 H 0 0 0 0 0 0 -7.2160 1.1111 -0.5209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 M CHG 1 27 -1 M END > ZINC03814352 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -5.27369 > 8.44818e-05 > 1 $$$$ ZINC01492564 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.9279 -2.8973 -1.1929 C 0 0 0 0 0 0 2.7114 -2.8032 -0.4912 C 0 0 0 0 0 0 2.2869 -1.5707 0.0600 C 0 0 0 0 0 0 3.0990 -0.4240 -0.0928 C 0 0 0 0 0 0 4.3165 -0.5266 -0.8139 C 0 0 0 0 0 0 4.7293 -1.7561 -1.3574 C 0 0 0 0 0 0 5.8955 -1.8362 -2.0377 F 0 0 0 0 0 0 2.6432 0.9142 0.4979 C 0 0 1 0 0 0 3.7867 1.7239 1.1713 C 0 0 0 0 0 0 3.8406 2.9915 0.3317 C 0 0 0 0 0 0 4.6419 3.8975 0.5248 O 0 0 0 0 0 0 2.9332 2.9702 -0.6339 N 0 0 0 0 0 0 2.1995 1.8647 -0.6297 C 0 0 0 0 0 0 1.3140 1.6082 -1.4443 O 0 0 0 0 0 0 1.4001 0.7846 1.4243 C 0 0 0 0 0 0 1.1111 1.7645 2.1194 O 0 0 0 0 0 0 0.6555 -0.3547 1.4676 N 0 0 0 0 0 0 0.9642 -1.4867 0.7804 C 0 0 0 0 0 0 0.2260 -2.4730 0.7631 O 0 0 0 0 0 0 -0.6248 -0.3406 2.2193 C 0 0 0 0 0 0 -1.8946 -0.2075 1.3757 C 0 0 0 0 0 0 -1.8767 0.3609 0.0795 C 0 0 0 0 0 0 -3.0672 0.4703 -0.6648 C 0 0 0 0 0 0 -4.2840 0.0210 -0.1201 C 0 0 0 0 0 0 -4.3122 -0.5341 1.1719 C 0 0 0 0 0 0 -3.1241 -0.6448 1.9179 C 0 0 0 0 0 0 -3.1675 -1.1714 3.1649 F 0 0 0 0 0 0 -5.9886 0.1814 -1.1904 Br 0 0 0 0 0 0 4.2445 -3.8409 -1.6132 H 0 0 0 0 0 0 2.0980 -3.6879 -0.3843 H 0 0 0 0 0 0 4.9519 0.3332 -0.9696 H 0 0 0 0 0 0 3.5877 1.9942 2.2090 H 0 0 0 0 0 0 4.7517 1.2195 1.1571 H 0 0 0 0 0 0 2.8142 3.7184 -1.2964 H 0 0 0 0 0 0 -0.6966 -1.2657 2.7959 H 0 0 0 0 0 0 -0.6628 0.4346 2.9861 H 0 0 0 0 0 0 -0.9607 0.7213 -0.3627 H 0 0 0 0 0 0 -3.0502 0.9009 -1.6557 H 0 0 0 0 0 0 -5.2460 -0.8742 1.5931 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 M END > ZINC01492564 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_15_13_4_9 > -6.5715 > 0.000111008 > 1 $$$$ ZINC03787356 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 5.3034 -0.1587 2.7279 C 0 0 0 0 0 0 4.3263 -1.1282 3.0192 C 0 0 0 0 0 0 3.2266 -1.2954 2.1563 C 0 0 0 0 0 0 3.0980 -0.4938 0.9988 C 0 0 0 0 0 0 4.0811 0.4798 0.7002 C 0 0 0 0 0 0 5.1818 0.6414 1.5751 C 0 0 0 0 0 0 3.9182 1.3032 -0.5194 C 0 0 0 0 0 0 2.8442 1.1550 -1.2310 N 0 0 0 0 0 0 1.8414 0.2467 -0.9370 N 0 0 0 0 0 0 1.9267 -0.6706 0.0700 C 0 0 0 0 0 0 1.1521 -1.6146 0.2450 O 0 0 0 0 0 0 0.7211 0.3849 -1.8878 C 0 0 0 0 0 0 -0.5838 -0.2136 -1.4456 C 0 0 0 0 0 0 -1.3640 0.3695 -0.5225 N 0 0 0 0 0 0 -2.4813 -0.4179 -0.2842 C 0 0 0 0 0 0 -3.5118 -0.1493 0.6373 C 0 0 0 0 0 0 -4.6131 -1.0193 0.7940 C 0 0 0 0 0 0 -4.6938 -2.1839 -0.0025 C 0 0 0 0 0 0 -3.6804 -2.4774 -0.9352 C 0 0 0 0 0 0 -2.5894 -1.6007 -1.0703 C 0 0 0 0 0 0 -1.2018 -1.7194 -2.1454 S 0 0 0 0 0 0 -5.7093 -0.6890 1.8011 C 0 0 0 0 0 0 -6.2838 -1.8030 2.2577 F 0 0 0 0 0 0 -5.2130 -0.0147 2.8391 F 0 0 0 0 0 0 -6.6388 0.0589 1.2082 F 0 0 0 0 0 0 5.0048 2.3027 -0.8922 C 0 0 0 0 0 0 4.8239 3.0090 -2.2390 C 0 0 0 0 0 0 5.2569 2.4212 -3.2551 O 0 0 0 0 0 0 4.3284 4.1572 -2.2178 O 0 5 0 0 0 0 6.1485 -0.0256 3.3870 H 0 0 0 0 0 0 4.4183 -1.7432 3.9023 H 0 0 0 0 0 0 2.4762 -2.0403 2.3805 H 0 0 0 0 0 0 5.9425 1.3805 1.3724 H 0 0 0 0 0 0 0.5493 1.4414 -2.1016 H 0 0 0 0 0 0 1.0157 -0.0756 -2.8310 H 0 0 0 0 0 0 -3.4386 0.7471 1.2332 H 0 0 0 0 0 0 -5.5372 -2.8521 0.1078 H 0 0 0 0 0 0 -3.7271 -3.3663 -1.5465 H 0 0 0 0 0 0 5.0871 3.0661 -0.1196 H 0 0 0 0 0 0 5.9664 1.7937 -0.9412 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03787356 > 14 > CORINA 3.44 0027 09.01.2008 > 0.99 > 18.0689 > 0.000101613 > 1 $$$$