70858561 -OEChem-03282405143D 27 28 0 1 0 0 0 0 0999 V2000 -3.9337 1.6887 -0.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -0.4699 -0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -0.9809 0.0425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6005 -0.4819 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 -0.6305 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -0.5233 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 0.7087 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -1.6460 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 0.7053 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 0.4461 -1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 1.1288 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 -1.3256 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 1.0257 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 0.0103 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 0.3448 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -2.0772 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -1.2954 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.2568 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -1.0083 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8476 1.2279 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 -2.6914 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 1.5125 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9514 0.7502 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 1.9843 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 -2.1313 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 2.0783 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 1.9036 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 19 1 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 M END > 70858561 > 0.6 > 1 2 3 > 24 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.63 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.5 3 0.28 4 0.14 5 -0.14 6 -0.29 7 -0.29 8 -0.15 9 -0.15 > 2.4 > 5 1 1 acceptor 1 2 acceptor 3 1 2 15 anion 6 3 4 6 7 10 11 rings 6 5 8 9 12 13 14 rings > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0439374100000001 > 37.4438 > 25.43 > 10498660 4 18341050722666918729 11031198 65 17060335236663571058 11132069 177 18412260653184178973 11543360 7 15984809454958009213 12236239 1 17676486164101614154 12251169 10 14490474214049146578 12403814 3 17313377942270689183 12670546 56 15936399027491911053 13538477 17 17895195545073468074 13675066 3 11386370361190726775 13764800 53 18336275612270549778 14289901 80 15502378928366507565 15375358 24 18131064961243811552 15775835 57 18113619010504391472 16945 1 18410012151926625451 17846911 113 18411412916860687664 18186145 218 17917998230695721265 18915474 69 11743831486785186528 19026448 4 16558745715779279831 19026448 5 16443068300707528243 19784866 240 14404921137109189876 200 152 15267350604310490286 20279233 1 17846500357022732654 20510252 161 18272654519750673137 20559304 39 17894908491208182650 20645477 70 16630255740104815878 23048698 100 16950281806250919904 23402539 116 18272642472604446692 23402655 69 17418095394818357048 23557571 272 18129667550742680126 23559900 14 18343588408805108526 26918003 58 14345790560944498060 3060560 45 16272209695852352636 31174 14 13118006634255204446 4047638 21 18343586252562473706 42 15 8574716784352305012 474 4 17024040443825438636 4990 188 17775573022030109078 5104073 3 18336549313794090755 522135 26 14620797093642665364 5374978 207 15936408927259640061 537710 114 18335140903465007925 57812782 119 10737285757454637854 5939293 188 18267581484938569168 633830 44 18059856104467888221 69090 78 17989202668224889791 7364860 26 18339922589846632498 77492 1 17603863446693542666 > 296.95 8.07 1.45 1.04 3.66 0.05 0 -2.52 -0.13 0.48 0.02 -1.28 0.02 0.06 > 635.552 > 162.2 > 2 5 10 $$$$