56592259 -OEChem-04192418503D 61 65 0 0 0 0 0 0 0999 V2000 1.3904 3.4256 0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 4.0876 0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 0.7366 -0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -0.3335 0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 -3.4183 -0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -3.3578 -0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -0.5128 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7212 0.9755 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 -0.5864 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 0.9249 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 -0.6900 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9865 0.8412 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -0.7586 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9213 -1.0030 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -0.9386 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8820 0.6420 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -1.6073 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 -2.0465 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -1.2622 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -1.4274 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -1.3630 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 -2.1973 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 0.1111 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 0.4288 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 -1.8304 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 1.1167 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -4.7098 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 1.7769 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 2.4533 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 2.7829 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 3.0000 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 4.7398 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9322 1.9655 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9236 0.2348 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5092 -1.3788 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8803 -0.7835 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 1.7673 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 1.0453 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 -1.7202 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -0.0224 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2611 0.1231 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1794 1.8450 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 -0.8821 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -0.7438 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5484 1.2395 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9505 -0.4072 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9012 0.9629 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 -1.6159 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 -1.4948 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 -2.5351 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 0.8210 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 -4.8467 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -5.4941 -0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 -4.7313 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 2.0610 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 2.4694 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 2.4204 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 3.9028 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 5.7724 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 4.7503 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 4.2448 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 31 1 0 0 0 0 2 30 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 18 2 0 0 0 0 7 24 1 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 21 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 28 2 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 56592259 > 0.8 > 1 10 26 31 34 21 39 17 19 30 11 36 20 24 25 14 35 15 9 13 6 12 32 33 37 27 7 8 23 3 18 16 29 38 2 28 5 22 4 > 36 1 -0.36 10 0.37 11 0.37 12 0.27 13 0.1 14 -0.15 15 -0.15 17 0.05 18 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 24 0.31 25 0.16 26 -0.15 27 0.26 28 -0.15 29 0.08 3 -0.81 30 0.08 31 0.28 32 0.28 4 -0.84 43 0.15 44 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 55 0.15 6 -0.71 7 -0.62 8 0.27 9 0.27 > 6.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 6 acceptor 1 7 acceptor 5 5 6 18 19 22 rings 6 13 14 15 17 20 21 rings 6 23 24 26 28 29 30 rings 6 3 4 8 9 10 11 rings 6 7 19 22 23 24 25 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F878300000001 > 116.9042 > 55.953 > 10162869 55 18342162372557906911 10411042 1 18050567336122527114 10483366 6 18337968861306368836 10595046 47 18343861130833856303 10673678 19 18272373109124579527 10675989 125 18339360872427648936 10688039 33 18042126466263507524 10937287 8 18122907800836986750 11101153 10 18341050727874567689 11135609 187 18267583700925325545 11374522 174 18044105771898743316 11456790 92 18114178575522353066 1200032 147 18042687381062144528 12107698 1 18340204073286040689 12166972 35 18130224831260097971 12236239 1 17775000159361383223 12522641 24 17458893839435814691 12741549 16 17677610866182606614 12925494 130 18338515365059633435 13140716 1 18263922319237142098 13785724 45 17983866579350400270 13878862 14 18263346067305424541 13944108 23 18335707130784990292 14114211 80 18048045348115360468 14117953 113 18411704309819445556 14294032 229 16342317748695217715 14429380 56 18410001136253260197 14681490 219 18410290273030094537 14725015 67 18188198806896457816 14790565 3 18049450532803352316 14849402 71 18409171000241452094 15081414 286 18339361847437426918 15183329 4 17918279749202535409 15419008 47 17749951060351991949 15439362 3 18337672022261046480 15840311 113 18409167702244756461 16067689 302 18339929325003887259 16087824 20 18409167723620034724 16090146 7 16988857081001576079 17899979 129 18337397140159465884 18335252 114 18340196419918206501 19053607 189 18122336045726953392 19301679 30 17760357800402366578 19427546 62 18409729603335373450 20157964 124 18412263930703363163 20511986 3 17632285830560949464 21033648 144 18115576200988490559 21033648 29 17313093151879854525 21033650 10 15122694477962563331 21133410 90 17058628682764283929 21298829 104 18271804678761532648 21344244 78 18123734388631529906 22122407 14 18341625797850736665 221357 26 18335701577206906311 22311459 1 18410293589092896098 23559900 14 18409730638396163891 23845131 108 18261956361543527451 24771293 8 18129643306453985410 249057 25 17988648446293594401 249057 3 18343299241447544855 255183 451 17913777119974822902 335352 9 18411986845547343038 397830 11 18187376475879723643 4073 2 18260552260031552747 4144715 1 18335713685342401091 44555599 121 18200601285716662465 474 4 18340203093791209386 513532 50 17989498411446747214 58902169 19 18130779049893146831 70251023 43 18051132484835603074 > 621.9 17.46 5.13 0.97 42.09 2.07 0.01 5.8 1.62 -11.88 0.61 0.89 0.02 -0.86 > 1365.655 > 340.2 > 2 5 10 $$$$