15051750 -OEChem-05092405283D 39 42 0 1 0 0 0 0 0999 V2000 -1.0046 -0.8100 -1.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 -2.1562 -0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 1.8675 1.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -2.9546 -1.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -1.6646 2.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 2.0032 0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 0.7836 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 0.3243 -1.4843 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.9179 0.0982 0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7392 1.4467 -0.0417 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3400 -1.1181 -0.1413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9590 1.5478 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -1.6502 0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1198 -0.7008 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 0.2649 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 1.2490 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -3.0502 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 -0.7596 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 1.1571 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4026 0.8923 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 1.0860 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 0.1302 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 2.0137 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 -0.0070 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 2.3219 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 1.6496 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 2.4464 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 -1.7240 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -3.7858 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -3.4302 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -1.7477 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 1.9026 -1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9846 1.8041 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 0.2097 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2422 0.4068 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 0.0755 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -2.7964 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 -1.5511 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 2.7492 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 23 39 1 0 0 0 0 M END > 15051750 > 0.6 > 1 16 64 65 12 40 26 23 60 11 58 66 2 46 52 9 8 50 54 30 48 21 38 68 18 19 62 27 14 61 55 25 34 7 4 59 51 45 17 20 15 5 6 37 67 49 63 36 32 10 53 22 29 31 47 44 42 28 35 69 13 41 57 56 3 39 33 24 43 > 31 1 -0.26 10 -0.05 11 0.65 12 0.46 13 0.14 14 -0.14 15 0.1 16 0.57 17 0.28 18 0.08 19 -0.15 2 -0.68 20 0.06 21 0.09 22 -0.15 23 0.42 24 0.1 25 0.1 3 -0.57 31 0.4 32 0.15 36 0.15 37 0.4 38 0.45 39 0.06 4 -0.68 5 -0.53 6 -0.57 7 -0.36 8 -0.49 9 -0.05 > 3.8 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 1 8 11 13 14 15 rings 6 14 15 18 19 21 22 rings 7 1 7 8 9 10 11 12 rings > 23 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 00E5ABE600000001 > 85.2598 > 51.395 > 10382601 240 18114467768892871712 10493431 412 18335985358391482056 10863032 1 18342744030650085546 10948715 1 18343871004156145566 1100329 8 17612597039162008723 12173636 292 18271238434535961924 12202030 40 13768752462247142170 12251169 10 18113896022524661674 12390115 104 18269009728819897664 12633257 1 18189047603750083763 12788726 201 17762352700387093631 12892183 10 17749115448235938169 13140716 1 18334013869544556522 13583140 156 17894920671857266969 13965767 371 18261680259444030436 14142880 1 18117834619315149500 14223421 5 18117279155700884101 14739800 52 18058712702775426840 14787075 74 18272929440934304873 15209294 21 18335982068726036800 15238133 3 17845931823596204504 15309172 13 18187357736182692294 15534591 1 18341894142653259524 15775835 57 18408041835911811096 16945 1 18190733133600614391 18785283 64 18267023856354448298 19784866 240 8790892903561122008 19862831 5 12823296788456670324 204376 136 18410014338318271181 20510252 161 18199475535173137170 20626108 58 11747517079990040337 20739085 24 18042699307547937772 21731228 192 18408045130051240402 21756936 100 18271801384848579408 221357 26 11527946721458221193 23184049 59 18113339686989876053 23402539 116 18053939829640585662 23419403 2 16952797364270007047 23558518 356 17686063094789480116 23559900 14 18052260596639338935 23566358 27 18199746951584971527 25147074 1 18337371825485053826 31174 14 17751072514234284130 427121 178 18129119852455107705 4340502 62 18336273396489437489 474 4 18340769252032109041 5104073 3 18188481506281986368 58807428 26 18187363242315104154 59755656 520 18410574020007224524 633830 44 18202006473607027205 7364860 26 18197785396759608335 76465 3 10953745533805292665 84936 31 17557412194087018279 9999458 23 18266748991110633094 > 428.15 8.07 2.79 1.37 1.83 1.77 0.1 -7 2.57 -0.83 -0.22 -0.02 0.17 -0.98 > 942.914 > 228.2 > 2 5 10 $$$$