7326434 -OEChem-03282419113D 34 36 0 0 0 0 0 0 0999 V2000 3.2420 1.1526 -2.5573 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.8191 1.1438 0.0485 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7398 1.6769 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -2.6490 -0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -1.7789 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -0.4488 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -2.1727 -0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 0.0505 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -0.0343 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 0.5295 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -1.8098 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -1.3644 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 0.9360 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 0.6833 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 1.2737 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 -0.9507 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 1.6731 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 -0.5515 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 0.7373 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 0.3695 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 0.7604 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 0.4840 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 0.1162 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 0.1733 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6651 1.9863 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 -3.1527 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 2.0021 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 -1.9552 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 2.6891 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 -1.2558 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 0.3197 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 0.5232 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 -0.1257 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1403 -0.0243 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 M END > 7326434 > 0.6 > 1 2 > 34 1 -0.11 10 0.62 11 0.69 12 0.62 13 -0.18 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.11 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.24 7 -0.49 8 0.03 9 0.12 > 2.4 > 8 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 14 19 20 22 23 24 rings 6 6 7 8 10 11 12 rings 6 9 15 16 17 18 21 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 006FCAE200000001 > 88.8431 > 40.597 > 10354089 29 17022904558246044420 10670039 82 18265630809455453796 11552529 35 16734684193162135482 11646440 116 17989213667731080817 12107183 9 16883265288137621176 12166972 35 18113621188164191276 12236239 1 17967814976879076224 12596602 18 16298392383292764737 12616971 3 17749106729161709278 12969540 114 17489297581863361685 13140716 1 18197772417389415640 13533116 47 17774442677328389934 13685833 64 9151165472509383829 14341114 176 16153426147220086740 14341114 328 17603303752093126065 15131766 46 16372708481165893173 15183329 4 14836409116204817329 15196674 1 18412262796853173963 15238133 3 18333452049399388996 15849732 13 18186802483459603060 1601671 61 18408885131128452492 17349148 13 18259705609859370496 17980427 23 18265320893626970788 1813 80 17240759529052863678 200 152 14620801504816736514 21279426 13 18129104411736630516 21781051 124 18263383493271146507 22149856 69 18269575887809936267 23402539 116 18202274831600491933 23559900 14 18060145379648663572 23569914 152 16120223924003458493 23569943 247 16843625780948620174 293599 30 18342737408105790875 3004659 81 18334017181828926668 335352 9 18341891905207478508 34934 24 18343294872990719562 3545911 37 18342175557310537027 4072396 5 18411972542994777218 4325135 7 18040716961529673925 474 4 17603591845830580964 5104073 3 18264775368345092819 5385378 56 18270124504851134227 542803 24 17894348890997059776 5486654 2 18342458136426301465 59755656 215 18272092656719285782 6669772 16 17560804307981614174 7226269 152 18131631196747260784 8272917 22 17240762861715175794 > 465.01 14.3 1.91 1.3 5.12 0.78 -0.46 -4.52 1.62 1.32 -0.57 -2.18 -0.41 -0.9 > 1012.496 > 256.3 > 2 5 10 $$$$