59658510 -OEChem-10101915003D 38 40 0 0 0 0 0 0 0999 V2000 -4.4752 0.4645 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -1.6141 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 1.8768 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -0.7791 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -0.6508 -1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -0.4827 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 -0.7733 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -0.0398 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 0.0940 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -0.3470 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 1.4657 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 0.7912 -0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -1.6090 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8315 0.7300 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 3.2584 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -1.6853 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -0.5325 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 -0.6424 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9066 0.4754 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -1.8264 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -1.4249 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 0.3189 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 0.2657 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -1.4060 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 -0.3380 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 -1.8272 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -0.2806 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 1.0439 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 2.1780 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -2.5192 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 1.6384 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 3.3699 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 3.5082 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 3.9054 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -2.6648 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3031 0.4185 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2786 -0.3553 1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2315 1.4159 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 59658510 > 0.6 > 1 6 17 22 21 3 11 4 13 10 14 5 12 9 20 8 15 18 2 7 16 19 > 18 1 -0.43 11 -0.3 12 -0.15 13 -0.15 14 -0.15 15 0.26 16 -0.15 17 0.09 18 0.63 19 0.28 2 -0.57 29 0.15 3 0.05 30 0.15 31 0.15 35 0.15 4 0.18 9 -0.18 > 4 > 5 1 2 acceptor 1 3 cation 5 3 9 10 11 12 rings 5 4 5 6 7 8 rings 6 10 12 13 14 16 17 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 038E510E00000001 > 40.9573 > 25.464 > 10906281 52 18337973254245152054 11401426 45 18343300366617628111 11646440 116 18202012018984663705 11680986 33 18120937462492787216 12236239 1 17603586305665829326 12553582 1 18335692836922176066 12788726 201 18188490168824762240 13140716 1 18336826523351402139 13533116 47 15625949690285760302 13675066 3 17917991706740761675 13760787 5 17894348903866189543 13862211 1 18408598162851757475 14022347 108 18334303045866828330 14115302 16 17676777551900124678 14251764 18 18410578426817567763 14573314 32 17346323656739605410 14790565 3 18336557044250608157 15048467 5 17561079224553137138 15099037 51 18408886243751673255 15196674 1 18338799026116480181 15375462 189 17895184489737795874 15442244 35 18339079414529826949 15475509 8 18055942937899510020 15536298 74 18341893060168702064 15848700 24 18413103978882271238 15885798 251 18409165511020280552 1601671 61 18411419475449847803 16752209 62 18260825947925801224 16945 1 18337105666688339460 17492 89 18053098720726334535 17804303 29 18409167744439950879 1813 80 17967257472754230828 18186145 218 18261384594469750079 18222031 100 18412819213760307566 19141452 34 18060135461704183087 200 152 17632857537957903599 20028762 73 18200031901507307215 20510252 161 18270114600767183032 20612939 158 18187086208308418309 20671657 1 18192998351039981349 21029758 11 18411697703257417217 21029758 27 18186525410038601525 21033648 29 17489575771259026859 21267235 1 18409175406392828450 21285901 2 18199479778685183318 21304253 13 18343864415877592432 21641784 216 17677345904558577452 21709351 56 18411129260953090679 221490 88 18046351000554454347 2297311 6 18341058432786725854 23366157 5 17753608241530387084 23402539 116 18343858918376845551 23557571 272 18270688563143176500 23559900 14 18201156650293361520 23622692 118 18056750156224464487 23845131 108 17262163523483415552 3004659 81 18186525410507814326 314173 85 18412267220342330856 33382 64 15719392798168139641 335352 9 18410294709915427725 3411729 13 18198052793577815344 34934 24 18410570712887986258 4340502 62 14836124360026034957 4463277 17 18408888438358642076 5104073 3 18339646762677388329 5374978 207 18335696140337297112 59755656 215 18339362946637929047 621550 34 17989200426863533476 68521 5 18335984173107096116 7164475 11 18042400228095736542 7364860 26 18124877013066948272 7495541 125 16950860196696121025 81228 2 18265911176419889080 8863177 126 17678474175783239443 9709674 26 18048034370083999259 9971528 1 18343863342034917588 > 374.29 11.05 2.08 0.86 2.95 1.67 -0.06 -3.04 -1.05 0.62 0.26 -0.74 -0.1 -0.15 > 809.687 > 209.6 > 2 5 10 $$$$