454217 -OEChem-04252420583D 58 61 0 1 0 0 0 0 0999 V2000 -3.6434 0.2986 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 0.5389 2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 0.2169 -1.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 0.9565 -1.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 1.1209 -1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -4.1953 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -1.1962 0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5443 -0.1387 -0.1614 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5819 -1.5443 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.9620 0.2245 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1607 0.4956 0.7166 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8471 0.9530 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 1.5653 -0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7666 -2.3891 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 -1.8598 -2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7002 0.7468 0.7309 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7002 -2.0588 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.1338 -0.4554 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2323 2.7126 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 -1.2937 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 -2.2298 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 2.1688 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 1.1357 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6554 0.9134 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 2.4080 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -3.4473 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7261 1.3123 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 3.6378 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8998 -1.5347 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -1.0039 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5173 1.7624 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 0.6059 -1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 2.0370 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 -2.2402 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -2.1674 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5234 -3.4525 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -1.7099 -2.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -1.2922 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 -2.9156 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.3243 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 -2.8172 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 2.3599 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 3.2045 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 3.4786 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -0.1559 2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -1.2200 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -1.7749 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 2.9122 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 1.1384 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -4.1003 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -3.1466 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 2.0123 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1273 0.4243 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5383 1.8072 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 3.4569 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 4.4505 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 3.9748 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -4.4893 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 45 1 0 0 0 0 3 18 1 0 0 0 0 3 49 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 26 1 0 0 0 0 6 58 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 454217 > 0.8 > 1 3 2 > 32 1 -0.3 10 0.23 11 0.28 12 0.09 14 0.09 15 0.09 16 0.14 17 -0.29 18 0.34 2 -0.68 20 0.14 21 -0.28 22 -0.29 23 0.49 24 0.66 25 -0.12 26 0.42 27 0.06 28 0.14 29 0.1 3 -0.68 4 -0.57 41 0.15 45 0.4 48 0.15 49 0.4 5 -0.57 58 0.4 6 -0.68 7 -0.19 8 0.05 9 -0.19 > 3.8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 3 9 14 15 hydrophobe 5 16 18 22 23 25 rings 7 10 11 16 17 18 20 21 rings 7 7 8 9 10 11 12 13 rings > 28 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 0006EE4900000001 > 87.8615 > 60.932 > 10190108 129 18047490086697016739 10369192 42 17459487704426571892 10411042 1 17904763280410218650 10498660 4 18337105769483140365 10759866 29 18409735036394312094 10863032 1 18411980286662523615 10948715 1 18266741475044127476 1100329 8 17761776161041252424 11370993 70 18118961627835127516 12293681 160 17915753161486848816 12422481 6 17969757762248852696 12553582 1 18049427163358800154 12730499 353 18334306382681858209 12788726 201 17560249007322696785 13004483 165 17688572884989040394 13140716 1 18409728431278547027 13224815 77 18261946440247376055 13540713 5 18271229595868313311 13583140 156 18335999639658531515 14114211 68 18043561410879380332 14787075 74 17767684228043738116 14790565 3 18193000550005584681 14955137 171 17834402224039060403 15238133 3 17488461876170515113 16752209 62 16630812080156218321 16945 1 18340477864075693939 17980427 23 18123436515627749794 17980427 26 18198886171809396020 1813 80 18048023078657449250 19784866 34 18337109093692602560 20691752 17 18040425620707077087 21033648 29 18121502612150686688 21421861 104 18335414626173124728 22393880 68 18342178920465180366 23366157 5 18186791466193638890 23402539 116 18339075020879036220 23419403 2 17180463423439337970 23559900 14 18412820270802427242 23566358 27 18408885113848382547 25147074 1 18271229587178080495 283562 15 17907008835610175435 34934 24 18343301500330868685 350125 39 18119250567048669825 4340502 62 17385733487128223457 469060 322 17972330765892548401 5104073 3 18334293214222282929 6034566 193 17682423668146517197 633830 44 18340768268664161004 7364860 26 18337106770500436754 9981440 41 18119242007489631384 > 541.01 8.94 4.02 1.35 6.02 1.99 -0.2 -3.66 -1.07 -4.12 0.67 0.21 0.18 -1.38 > 1164.723 > 295.2 > 2 5 10 $$$$