3234633 -OEChem-03292410323D 44 47 0 0 0 0 0 0 0999 V2000 4.7384 1.9026 0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 1.2981 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 3.7496 -0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 0.3669 -0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -2.0165 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 2.3308 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 1.7720 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 3.2024 1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 2.6649 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 0.1628 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -1.0924 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 -2.1848 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -0.7501 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 -1.2803 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 -3.4572 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -0.5779 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -2.5628 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -3.6523 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 0.5938 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -1.5808 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 0.7610 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -1.4136 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9428 -0.2427 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1556 2.0066 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 2.9483 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 1.8668 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 0.9256 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 2.3249 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 2.6207 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 4.0279 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 3.0931 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 2.0684 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 4.3179 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 -0.4467 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -4.3265 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -2.7121 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -4.6568 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 1.3880 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 -2.5009 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -2.1946 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 -0.1785 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4655 2.0031 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 1.2390 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 2.9765 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 33 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 3234633 > 0.8 > 1 7 12 4 11 8 2 9 6 10 5 3 > 31 1 -0.36 10 0.41 12 0.31 13 0.62 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.28 3 -0.9 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.62 6 0.37 7 0.37 8 0.27 9 0.27 > 4.2 > 9 1 1 acceptor 1 3 cation 1 3 donor 3 2 4 10 cation 3 4 5 13 cation 6 11 12 14 15 17 18 rings 6 16 19 20 21 22 23 rings 6 2 3 6 7 8 9 rings 6 4 5 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00315B4900000001 > 91.0542 > 45.848 > 10319926 262 18339345428246946874 10411042 1 17905046211623675915 10670039 82 18192448570168667484 1100329 8 17832425302259439346 11405975 8 18338234860988222050 11582403 64 16518194503140120117 11595378 159 18042670858021822178 12107183 9 18045768010916457962 12173636 292 18409730621321003759 12390115 104 18340783541198723401 12403259 415 18413113853360179324 12788726 201 18189607405476854219 13140716 1 18047482402404132579 13540713 4 18272378568534460614 138480 1 16536515458902485433 13965767 371 17751919116897503364 14142880 1 18040990739803495773 14178342 30 18334293184759040694 14790565 3 17980486667785011705 14848178 96 18268986497510832536 15131766 46 15624524907883588424 15961568 22 18046348810611919660 16087824 20 18410291446468886927 20238998 120 18052256482366377619 20510252 161 18412546534945314515 20600515 1 17840048543018859707 21033648 144 18337101264400012052 21033648 29 18117551821679280036 21049683 118 18190440689525454369 21049683 271 17396709052324429167 21065198 57 18411703162799153990 21279426 13 18272379638371337308 21521721 280 18267302041977112361 21796203 349 16890645640012695714 22182313 1 18130797784751338814 22182937 141 18340773649936429193 2255824 54 17331113893998347695 22956985 138 16386771432554603722 23557571 272 18340774827063131254 23558518 356 18261399961520214058 23559900 14 18199469853765452014 23845131 108 18048328743469706737 249057 25 17604712313437744764 283562 15 18335979861218582251 3091708 16 9057008755531056587 3380486 145 18123480633389681571 350125 39 18409740559986342921 3886686 26 17975379492319473642 4258327 124 17822869648465428021 4409770 3 18263069055000356471 469060 322 16877664569616517047 474 4 17907574727616070977 5104073 3 18409446969391999290 59755656 520 18264211300998489007 633830 44 17984698909620620773 6677587 24 15656275217718042007 7399639 24 18056474187305701418 7808743 9 18408319986832098864 81228 2 18188784945172854347 9709674 26 18271814492967597366 > 468.12 10.66 4.71 0.95 15.67 0.51 -0.13 5.16 0.19 -7.02 0.53 -0.35 0.5 1.69 > 1028.468 > 249.9 > 2 5 10 $$$$