5318770 -OEChem-03252317523D 43 47 0 1 0 0 0 0 0999 V2000 0.6788 -1.2480 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 1.7887 0.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 2.1230 -1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 -1.3195 0.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 -0.8527 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 1.1661 -0.4873 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5317 -0.1740 -0.9258 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5026 0.7303 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.6750 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -0.6550 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -0.3648 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 1.4805 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 0.6187 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 0.8080 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -1.3426 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9061 -0.5975 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3176 -0.6289 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 -1.5230 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 1.5583 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 0.4619 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2483 0.8796 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 -1.6888 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5824 -0.6947 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 -1.1068 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1413 -1.0938 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -0.2436 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 2.6781 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 1.0363 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 2.5654 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -2.4270 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 2.3013 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -2.2995 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 2.6415 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 1.2375 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1765 1.4344 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 -2.5946 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 -2.2006 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3886 -0.8216 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9924 -0.6924 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6573 -0.8011 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2191 -2.1872 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1544 -0.6768 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2003 -1.7096 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 31 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 5318770 > 0.6 > 1 2 > 32 1 -0.36 10 0.08 11 -0.14 12 -0.15 13 0.08 14 0.03 15 -0.15 16 0.08 17 0.42 18 -0.15 19 -0.18 2 -0.36 20 -0.15 21 -0.29 22 -0.15 23 0.08 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > 1 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 17 24 25 hydrophobe 5 1 6 7 8 10 rings 6 11 13 18 20 22 23 rings 6 2 6 7 9 11 13 rings 6 4 14 16 17 19 21 rings 6 8 10 12 14 15 16 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0051287200000001 > 87.985 > 61.205 > 10 15 18270950328931606616 10693767 8 13334997384812579384 11545043 162 18334856108832103041 11796584 16 16588024627926612611 12166972 35 18412829113871356809 12236239 1 17240205421598114012 12403259 226 18413385445544094225 12403260 363 18272089435425449569 12516196 113 18059855052285179680 12596602 18 16487256568842027274 13140716 1 18268149949081015111 13402501 40 18412263913470947750 13533116 47 18272089426260157976 13668630 136 15791453725021704147 13675066 3 18411703209811412797 13685833 64 18335423473605449874 13782708 43 18408602543681417618 13862211 1 18409447003356215079 14251764 18 18411698803385963688 14341114 176 18272374174212990192 14849402 71 17488738020919362152 15196674 1 18413108351016722453 15475509 35 17822556237050271306 15788980 27 18341896298995822023 17349148 13 18413111675727455125 17492 89 17899704745570587123 17857418 61 18412823599270206383 1813 80 17530684295124245820 18222031 100 17531247261761670412 19141452 34 18271804652748960342 19489759 90 17894911815665830977 1979834 28 17632858599611456502 200 152 17846495933448881069 20028762 73 18131347531474964199 21033648 29 18059277786900176441 21130935 74 17918275333333129150 21267235 1 18409737252597650990 21279426 13 18196655094521538118 21637258 2 16732975406580199336 21682296 61 18200320905065204831 21792934 111 18412549817397522817 21859007 373 17969764337991839957 22122407 14 15984828185004822794 22224240 67 17846489340890814130 23402539 116 18343860014004897749 23522609 53 18193025709787088604 23559900 14 18041844033846537121 3004659 81 18261398832550035134 32027 91 16484746259732010967 335352 9 18409168797197692205 3383291 50 18187088390468940051 3411729 13 18268427018323594144 350125 39 18411984662918089893 392239 28 17917720110573921969 4073 2 18261396688633867587 4214541 1 18413108338469528113 4340502 62 14764354855261958837 465052 167 18334859411809354178 5104073 3 18343023242120925297 559249 180 18187362104507323675 59755656 215 18114175316106872435 7495541 125 18412265055647288504 > 485.14 15.08 1.91 1.03 1.44 0.35 -0.05 -5.83 -4.09 -0.14 0.12 0.19 0.03 0.44 > 1102.786 > 253.9 > 2 5 10 $$$$