19890180 -OEChem-03282414023D 39 41 0 0 0 0 0 0 0999 V2000 -6.2303 -0.8380 0.1516 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3137 -1.2567 0.1848 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -2.1195 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3923 -1.3937 1.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9777 0.4084 0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 -1.9346 -0.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1834 -0.5748 1.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 -2.5836 0.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0512 -1.0852 -1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 2.0459 -0.2557 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 0.1456 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 1.1340 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 1.7411 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 0.4652 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 -0.4615 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 0.8144 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 -1.1334 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 2.4130 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 2.7130 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6481 -1.4337 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 1.2639 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 1.5916 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.1612 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -0.2859 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 0.8169 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 -0.6136 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -0.2839 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 1.5729 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 3.1883 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 3.7101 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 -2.4321 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 3.0215 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 2.4490 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -0.1034 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 1.0959 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -1.4609 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -2.9268 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3086 -1.6485 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -1.0167 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 7 39 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 33 1 0 0 0 0 23 26 2 0 0 0 0 23 34 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 M END > 19890180 > 0.8 > 1 3 5 7 4 6 2 8 9 > 37 1 1.49 10 -0.6 13 0.1 14 -0.15 15 -0.01 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 1.49 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.5 39 0.5 4 -0.68 5 -0.65 6 -0.65 7 -0.68 8 -0.65 9 -0.65 > 4 > 14 1 10 cation 1 10 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 5 6 anion 4 2 7 8 9 anion 6 11 12 13 14 18 19 rings 6 11 12 15 16 17 20 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 012F800400000001 > 74.9898 > 71.187 > 10 15 13110959838214862638 10299344 5 18409171008673202638 10595046 47 18408327666697711260 10939801 23 18342452695377717278 11524674 6 16702300152703580831 12166972 35 17967535691887612660 12236239 1 18260832609114603069 12592606 108 18410854395957863591 12633257 1 16200142240405852484 12760667 363 18411698798927394573 12788726 201 18272384082729468137 13533116 47 18336265734209973340 13551218 46 18413672396139455103 13685833 64 18410856568620075376 13862211 1 18343301509437397885 14251764 18 18202002157286005876 14347332 77 18334854979160687132 15042514 8 18340770347302257441 15183329 4 18411425003400032886 16120349 21 18271252625292836089 17857418 61 18410572869114172924 1813 80 17967820444003478492 20028762 73 18411418393551274970 21033648 29 15195299603126860097 21267235 1 18410017632325922708 21792934 111 18343575248988845153 23198884 109 15140960630026971949 23402539 116 17988643034666716045 23522609 53 18123785090509936001 23559900 14 18269829977310821737 3004659 81 18186517717910377788 335352 9 18413107273718585277 3383291 50 18409728486696722043 34797466 226 17632301199104122916 351380 3 18408321094453002592 397830 11 13254513232073929613 4098825 35 15720221795443738396 46194498 28 16805602624750436076 465052 167 18411706520888423805 5104073 3 17773602822327467515 54039377 194 18336268960247461998 559249 180 18409728426856712557 59682541 52 13695859291386615304 6138700 20 18411700985308601279 7970288 3 18411132580056221702 999808 66 17967825967895709211 > 496.7 19.17 2.51 1 6.35 0.45 0.12 -12.59 2.39 -0.12 0 0.32 -0.25 -1.03 > 1065.393 > 274.7 > 2 5 10 $$$$