9924495 -OEChem-05072414473D 42 45 0 0 0 0 0 0 0999 V2000 1.0081 2.2771 -0.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 1.1031 -0.1385 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 -2.5884 -0.5524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0454 3.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -0.0604 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -1.3047 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 1.2235 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5431 -1.2319 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -0.1582 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 -0.0437 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 2.2993 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -2.5846 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 -0.0036 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -0.0696 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 2.2773 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 3.4554 0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 -3.6852 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 0.0105 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -0.0556 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 3.4274 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 4.6054 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -0.0156 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 4.5913 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -4.8686 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 -3.7561 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0353 -4.9130 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 0.0236 1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 -2.1598 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -0.1774 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -0.0998 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 1.4068 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 3.4982 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -3.6597 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 0.0416 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -0.0755 -2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 3.4195 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 5.5080 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 -0.0046 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 5.4865 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -5.7533 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5608 -3.7381 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6209 -5.8240 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 25 2 0 0 0 0 4 27 3 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 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 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 9924495 > 0.6 > 1 16 17 5 24 14 8 11 18 20 4 6 22 19 2 3 15 21 9 10 23 13 12 7 > 42 1 -0.57 10 0.03 11 0.12 12 0.34 13 0.07 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.48 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 5 -0.01 6 -0.03 7 0.62 8 -0.15 9 -0.04 > 3 > 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 10 13 14 18 19 22 rings 6 11 15 16 20 21 23 rings 6 2 5 6 7 8 9 rings 6 3 12 17 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00976F8F00000001 > 99.5886 > 35.524 > 10074138 170 18194652965662811632 10411042 1 18123193677591433686 10815517 723 18200606890648736547 1100329 8 18337954610187732965 11056379 131 18338812186044202534 11582403 64 16479874392175279290 12160290 23 18187077352138282747 12549972 3 17845919755123178962 12553582 1 18191589859280665483 12788726 201 18261110815568486771 13052359 8 18409730634174191989 13140716 1 18266461103647236467 13757389 114 18264510415728268492 138480 1 16680913234251335479 13955234 65 17402059894391371633 14790565 3 18050010995331619892 14866123 147 18410292480221473411 15219462 58 18054471882321888002 15230672 131 15669853627433377589 15664445 248 17402336365409402800 15842332 3 17822284674610184962 15927050 60 18195809561617386222 1813 80 17982180220502381422 19301676 85 17261904060857896590 19319366 153 17909824337002099981 19427546 20 18336280032388094172 20505436 4 17750530485662485072 20600515 1 17902474363309241421 21033648 29 18199183988667722008 21120745 212 18121521277603496332 23559900 14 17691124159808161767 23569917 315 18121780535010036999 23929065 36 18340753936468810498 3091708 16 8984952286499987197 3178227 256 17546745750118060115 4409770 3 18407762538894820303 59755656 520 18266176119998815188 621550 5 17701562803179747874 6442390 28 18196095430197512032 6673363 416 17834135396215016092 6679774 75 17610066667754357162 77188 2 17907020921415680591 7808743 9 18410856521708491520 79837 15 18339083675016000507 84936 182 17552349973738315185 9658208 31 18271527477150264840 9841814 1 17686046606230715395 9981440 41 18120660123965611649 > 534.83 8.48 7.26 1.44 9.37 5.31 -0.78 -3.83 1.55 -14.92 -0.87 2.16 -0.16 -0.25 > 1191.333 > 280.5 > 2 5 10 $$$$