10546937 -OEChem-04182423553D 49 53 0 0 0 0 0 0 0999 V2000 -0.5019 0.3018 -2.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 0.6161 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -0.3849 -0.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 -2.8537 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -3.6405 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -2.4476 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 -1.9877 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -0.8756 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -2.1890 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -1.1931 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.3028 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 0.7237 -1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 -0.8550 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 -0.3832 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3196 0.2153 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 1.0416 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 0.5973 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -1.4699 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8887 1.7403 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 0.4861 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 -1.5811 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7549 -0.6032 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 1.6698 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 2.9054 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 -0.2411 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 2.7693 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 4.0049 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 3.9368 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -3.4021 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -3.5527 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 -4.6210 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -2.6527 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 -1.5726 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -2.9737 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 1.3275 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3976 -1.5071 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 1.9002 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 -2.2208 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 1.2386 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7825 -2.4265 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7927 -0.6895 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 0.7703 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 2.9743 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -0.2027 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 0.1383 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -1.2641 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 2.7161 2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 4.9138 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 4.7927 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 10546937 > 0.8 > 2 7 9 8 1 10 3 4 11 6 5 12 > 44 1 -0.57 10 -0.2 11 0.57 12 -0.18 13 -0.11 14 0.09 15 0.08 16 -0.15 18 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 0.33 30 0.1 31 0.1 32 0.1 33 0.1 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.01 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.2 6 -0.2 7 -0.09 8 -0.24 9 -0.15 > 5.6 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 7 8 9 10 rings 6 14 17 18 20 21 22 rings 6 19 23 24 26 27 28 rings 6 3 10 12 13 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A0EEF900000002 > 98.5445 > 35.623 > 10006869 2 18053664669056889257 10032420 55 18337655452314278337 1100329 8 18264213680452731165 11578080 2 17541675245447083099 11640471 11 17623562051913744696 12104220 1 18408317788325470076 121448 382 18339928117147302272 12156800 1 12951259120287205136 12293681 4 18340493351891468954 12655364 131 17253954617510529490 12788726 201 18411696556606384792 13140716 1 18116437136089523022 14178342 30 17831564397523403202 14341114 328 18341897351009693035 14787075 74 18410009970552854543 15420108 30 16899044272201801466 17349148 13 18334573534449103426 20510252 161 18410855413068209383 20600515 1 18261689158837203765 20691752 17 18266720528631179809 20715895 44 17615964405698196525 20721686 56 18126559253526614040 20775438 99 16902680911243627063 21033650 10 18128278722092075780 23419403 2 17760656162893994171 23558518 356 18122637058398259311 283562 15 18337387141464616115 34934 24 18270961233647764349 392239 28 18336842960555228203 469060 322 18340216218968803369 5171179 24 17764308736047261235 7097593 13 17398393022890971547 7226269 152 18410006654748112812 > 559.51 8.55 4.3 1.66 11.81 2.53 0.08 -1.1 -0.86 -2.76 2.5 -0.47 0 -0.66 > 1254.233 > 296.7 > 2 5 10 $$$$