60008851 -OEChem-04252405283D 41 43 0 0 0 0 0 0 0999 V2000 -0.3797 1.1478 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -0.6347 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 -2.0360 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.1270 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 0.1252 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 -0.0252 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 -1.1660 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 -2.3782 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -0.0070 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -0.8039 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 1.3664 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7244 1.2008 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -0.1909 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 1.9793 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0853 -3.7451 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 0.3478 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1127 0.7896 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0640 1.8567 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 1.6511 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -0.7345 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 1.8719 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -0.5136 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5853 1.0254 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -1.8900 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 2.0271 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 -0.8079 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 3.0644 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -3.8846 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -3.8883 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -4.4854 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 0.9487 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0330 2.8164 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8078 1.2353 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3981 2.0312 -1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 2.5032 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -1.7623 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 2.8919 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 -1.3647 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9570 1.0778 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1141 0.2221 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8362 1.9608 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 60008851 > 0.6 > 1 12 11 7 15 5 6 4 8 2 10 13 9 16 3 14 > 32 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.06 16 0.1 17 -0.14 18 0.14 19 -0.15 2 -0.11 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.51 31 0.4 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.49 5 -0.46 6 0.12 7 0.45 8 0.39 9 0.63 > 3.2 > 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 2 3 7 8 9 rings 6 16 17 19 20 21 22 rings 6 6 10 11 12 13 14 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 0393A99300000001 > 84.3174 > 35.524 > 10 15 18186525389143981481 10411042 1 17689998255923181239 12236239 1 18113334223991812258 12293681 160 17918275337701365579 12788726 201 17846502487389874368 12838862 33 18337935840485044772 13167372 99 18410855430501604552 13402501 40 18412825789387334352 13533116 47 17846217709921084686 13631057 29 18200869686950099671 13785724 45 17761206623257404394 14251764 18 18260826012603589704 14257110 125 18410011035620055477 14347332 77 10735617764530751820 14790565 3 18410858750274070857 14933364 13 18410295808773265144 15183329 4 18272936007596506832 15196674 1 18410856572524691461 18608769 82 18411985797875970787 19611394 137 17896897628365872537 20281389 69 18187362112765384140 20554085 129 17917414416261162178 21033648 29 18341322392217267576 21236236 1 18340205297447204711 21421861 104 17822838807412576994 22224240 67 18259705584622193403 23402539 116 18343860039104658655 23559900 14 18201996685851300288 2838139 119 18341608239312390589 293599 30 18410573989451699699 3004659 81 18409731751620153728 335352 9 18411138026886506550 3411729 13 18262518083183521403 350125 39 18409446964596189604 3545911 37 18411982486134152468 38695281 34 18131351878060767999 4073 2 18041283283417642274 4214541 1 18338516451918292070 5104073 3 18116723920178419307 5385378 56 18336550395836055635 5758199 1 18341898459507056785 59682541 35 18260841406235942729 59682541 52 16988291863272871636 5969126 39 18126842935948008535 59755656 215 18341620291939896870 59755656 520 18335414690513789886 6327066 14 18409726249286941437 6328613 192 18262806280475094852 6669772 16 17988649562120785966 7226269 152 18131354111126880337 77188 2 17329428342257106167 9981440 41 18333739022303920107 > 447.54 18.3 2.74 0.6 7.94 2.17 0 -13.17 -0.02 -1.1 0 0 -0.01 0 > 970.233 > 245.3 > 2 5 10 $$$$