69361684 -OEChem-03282420193D 36 38 0 0 0 0 0 0 0999 V2000 -1.8754 -2.2098 -0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 0.0890 0.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 0.5094 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 2.5888 0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -0.4970 0.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 -0.2188 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 0.1523 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 -0.7877 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 0.1228 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 1.3757 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -1.5414 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 -1.8398 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -1.0476 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 0.7608 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 -1.0332 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7681 1.4139 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 1.3423 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 -0.9952 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4977 0.2285 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -0.7543 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8371 1.6432 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 0.6982 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.3649 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 0.9756 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -2.8719 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 1.8149 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0074 -2.0215 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 2.3604 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 2.0741 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4026 -1.9175 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 0.2580 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 -1.7159 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 2.5851 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 3.4622 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 2.6093 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 0.8839 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 5 20 1 0 0 0 0 5 22 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 9 20 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 36 1 0 0 0 0 M END > 69361684 > 0.6 > 1 37 35 23 12 21 26 30 36 2 24 25 22 13 8 16 29 5 34 18 40 28 33 7 11 17 10 20 27 39 32 19 9 14 31 4 38 6 15 3 > 34 1 -0.57 10 0.1 11 -0.15 12 -0.15 13 0.54 14 0.16 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 0.16 21 -0.15 22 0.16 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 4 -0.9 5 -0.62 7 0.12 8 0.4 > 4 > 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 6 3 6 8 11 12 14 rings 6 5 9 17 20 21 22 rings 6 7 10 15 16 18 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0422601400000001 > 84.1681 > 45.674 > 10 15 18187370951485890929 10595046 47 18411135818930619579 10730089 173 18342739615671618593 11315181 36 18040155141453091273 11719270 70 18272929393415799902 12107183 9 17615966613004399003 12166972 35 18409731793768629528 12236239 1 18260828206741144786 12596602 18 17603586343982958017 13073987 5 18336266747779908019 13167372 99 18408885114344105320 13533116 47 13757805784958751860 13631057 29 18271240638577592215 13785724 45 17832701271821494634 14251764 18 18259981592010532136 14790565 3 18409169935116235308 14849402 71 18264775526521332644 14933364 13 18411140238066734800 15048467 5 18409448102841326084 15183329 4 18412267229201316744 15196674 1 18339644443152532455 15348495 7 14635163363968752788 15419008 145 18188195500331406632 15961568 22 18408608041345331477 18608769 82 18339645654834911883 19611394 137 17970080044131797219 20281389 69 18334292076399190788 21150785 3 15841548595748361548 21315763 28 18409728465411016026 21315764 268 18334571360885000316 22224240 67 15213018279930967641 22956985 138 11748864974436391296 23035841 295 9583522014172135173 23272321 79 18409731764009007991 23402539 116 18343014510948219271 23536379 177 18335138691667308690 23559900 14 18341324604610903313 23569943 247 16517071931795834370 26918003 58 11530481134161625567 2838139 119 18341888601940005349 3004659 81 18409732842515505558 335352 9 18410294714458503230 34797466 226 17346325942089845188 350125 39 18411136956859738509 3545911 37 18272370879799117563 397830 11 15141824953625300476 4073 2 17894917386159838978 4325135 7 18343299284760565167 4340502 62 16877942733052467762 5104073 3 18189623752623256963 542803 24 18409165519404356878 54446538 1 18408040719114896980 59682541 35 18335147535764691891 59755656 215 18272377430262638886 59755656 520 17749103422195796691 9996256 80 18412260657701043271 > 426.96 18.26 1.98 0.65 2.07 0.23 0 5.96 0.61 -0.9 -0.08 0.24 0.01 -0.67 > 940.063 > 227 > 2 5 10 $$$$