70661484 -OEChem-03282413313D 49 52 0 1 0 0 0 0 0999 V2000 -3.8329 -0.0505 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 -1.2992 1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -0.2294 -0.6066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0676 -0.6101 0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3460 1.2728 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 1.7594 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 0.6867 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 3.2121 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 4.0731 -0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0633 2.1236 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 3.5922 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -0.8352 -0.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 -1.2370 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 5.5485 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 -0.5759 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 -1.6510 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -2.6186 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -0.4299 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 -1.1322 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -2.2070 -1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 -3.1931 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -1.0044 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -1.9479 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 -2.3860 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -0.8612 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -0.5453 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 -1.3476 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 0.8723 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 0.6530 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 3.5078 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 3.3887 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 3.9673 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 1.7507 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 2.0593 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 3.7062 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 4.2147 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 5.7241 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 5.8913 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 6.1667 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 0.0618 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 -1.8624 -2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 -3.2574 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 0.6516 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 -2.8419 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 -4.2686 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 -0.3757 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 -2.3906 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 -2.8330 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 0.1260 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 49 1 0 0 0 0 2 25 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 70661484 > 0.8 > 2 36 3 41 22 20 15 47 35 45 1 38 31 4 40 19 21 25 14 12 37 17 5 30 24 53 6 48 55 11 23 33 34 44 56 32 49 51 50 16 27 26 18 8 39 57 54 52 7 46 9 13 29 28 10 42 43 > 32 1 -0.65 10 0.14 12 -0.14 13 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.63 3 0.28 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.28 6 -0.28 7 0.14 8 0.14 > 4.4 > 7 1 1 acceptor 1 2 acceptor 3 1 2 25 anion 5 3 4 5 6 7 rings 6 12 15 16 19 20 23 rings 6 13 17 18 21 22 24 rings 6 5 6 8 9 10 11 rings > 25 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0436356C00000002 > 64.3987 > 35.644 > 10764073 3 16268012683316264214 11578080 2 17700943661889794240 11621639 179 11307618931789971435 11640471 11 17767404952543788269 11725454 13 13326574021261927215 11991303 11 17395583791966787276 121448 382 8213846090216723399 12156800 1 17835834934929288716 12160290 23 17685461305356844396 12166972 35 18201423823429805911 12422481 6 17911539596362566059 12553582 1 18339067238245438426 12633257 1 16988560191096849467 12643181 29 17044858219557219894 12714826 92 18197202660382555466 12788726 201 17902772090500183443 13004483 165 18339636720500751666 13009979 54 17917152822461087379 13134695 92 18409453617447517325 133893 2 18050556636624912847 13533116 47 18119814857770840275 13583140 156 18334576876319041619 13681431 1 18189324826830386204 13690498 29 18054521214490804190 13965767 371 17267256538994595923 14363568 33 18264210373117092221 14713325 29 17977384932771622702 14790565 3 17977947118269124144 14955137 171 18339940293047556014 15664445 248 18198924654768882196 15842332 3 17771062984721898959 17980427 23 17203322347379078487 1813 80 18340217327260074638 18785283 64 17973446795331535226 19319366 153 17334494299311044903 20101258 96 18338515223510328712 20197701 30 10231746769397013164 20600515 1 17632305561798670478 20739085 24 18341898523509585850 21033648 29 17774144722567121659 21041028 32 18408327678801735373 21049683 271 18042700557557026644 21120745 212 18192452791704592876 21133410 90 17560788902525072449 21330990 113 17700993045270795054 21641784 216 18187943724841882564 2255824 54 18051967310196323406 22849341 161 18340499927575868531 22907989 373 18194673766553442476 22950370 63 18412266125289746226 23559900 14 18264478671851881643 23566358 27 18121783004505286767 23598288 3 17905035959573286938 25147074 1 17773315854146068639 25222932 49 14755296228005941399 283562 15 18115871793892390546 3380486 145 18197190659874243428 352729 6 17335613112526902842 3759504 43 17474946524523004796 4409770 3 17980189786517179036 474 4 17762330718997653857 513202 73 18050580542471618962 59444896 2 17838382658459731384 621550 5 17748829613846030999 6786 2 17041760890103473181 6823239 73 15575281029387371571 6992083 37 18202281394664214263 70251023 43 18263911302392755271 7097593 13 18129376158675965899 7164475 11 18265333915957177942 79837 15 17402890021312058584 81228 2 17974540551777344620 9981440 41 16977539606016581674 > 502.75 7.92 5.59 1.62 0.02 9.86 -0.19 -10.69 2.6 1.57 -1.1 -1.59 -0.01 -0.28 > 1098.284 > 274 > 2 5 10 $$$$