180423 -OEChem-04252422483D 60 64 0 1 0 0 0 0 0999 V2000 2.9646 0.6125 1.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 1.7698 -0.9373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -0.4263 -1.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 2.0014 1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -1.2295 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3246 1.6484 0.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1138 -0.4489 0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7569 -0.0697 0.1947 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0845 0.1437 -0.6339 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5698 -1.5991 0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1884 -0.9436 -0.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4544 0.4937 -0.3938 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6174 -2.2062 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 -2.0202 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7586 1.5124 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -1.6099 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 2.5368 0.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8718 2.7414 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 -1.5288 -0.5948 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3363 -1.9747 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -1.6173 1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 3.8891 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -0.7829 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 -0.4839 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 -1.4872 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 0.7928 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5044 -1.2102 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 1.0699 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8285 0.0683 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1790 0.3583 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 0.0931 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -2.0431 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1691 -0.4477 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 0.6835 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 -3.2904 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -2.0628 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -3.1187 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 1.6392 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 1.5076 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -0.8525 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -2.3829 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 3.5582 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 3.0338 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2176 -2.3517 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 -2.6372 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -2.6072 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 -1.4724 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -2.0552 2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -0.5361 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 -1.9902 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 3.7543 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 4.5592 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 4.3775 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -1.5530 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 0.1241 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 -2.4870 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 1.5791 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2461 -2.0044 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 2.0785 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2384 1.8334 1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 30 1 0 0 0 0 6 60 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 M END > 180423 > 0.8 > 1 5 4 6 2 3 > 24 1 -0.28 12 0.56 17 0.56 19 0.56 2 -0.56 23 0.42 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.56 30 0.63 4 -0.28 5 -0.56 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.5 7 -0.57 8 0.28 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 30 anion 6 24 25 26 27 28 29 rings 6 3 8 10 12 14 19 rings 6 8 9 10 11 13 16 rings 9 1 2 4 8 9 12 15 17 18 rings > 30 > 7 > 1 > 0 > 0 > 0 > 1 > 1 > 0002C0C700000001 > 131.3777 > 50.93 > 10074138 170 15666434511279339586 10165383 225 17676212398944927086 10366900 7 17603583019678153435 10411042 1 18047467830187109386 10483366 6 18262251027372230260 10675989 125 18265898141390136492 11578080 2 17605290669053338198 12107698 1 18410009901870223145 12166972 35 18131070420178984601 12236239 1 18343864433383891911 12403259 415 17749379369796939223 12596602 18 18334014995864802651 12616971 3 18272926142362297287 12778500 126 18412830161748041645 13533116 47 17968093097597384747 13782708 43 17168416065617132443 13785724 45 18053666876116873646 13878862 14 18191277495373572149 13899415 154 18334861576362316046 14341114 176 18335421270619380511 14849402 71 18334296508578762532 14955137 171 18340769247795638398 15183329 4 17561093500665810511 15238133 3 17704068491268614043 15348495 7 18259988206408186227 15420108 30 17698981193338943136 15475509 35 16154252941451718866 15475509 8 18200324216996465870 1577012 14 18130786793798062109 1601671 61 18342451496544258942 18335252 114 18343014472383457413 18365409 1 8213265547993336592 20691752 17 17314490691135812566 21033648 144 18189040049087291431 21033648 29 17459196333507542578 21503847 285 18410007749685263406 22033318 11 18054523408812215913 22122407 14 18340781377342328521 221357 26 18408885118216962748 22956985 138 13697802084813583081 23559900 14 17846500288509433095 24771293 8 18200010968146819000 249057 3 18272932717303625951 3004659 81 18201720643696794161 3178227 256 18186796964031391746 3411729 13 18339076120691194988 350125 39 18410292493301125517 3680242 22 18341618114096403393 4073 2 18043253637644037491 4093350 32 17989207058177130486 4144715 1 18339653265316318095 474 4 18190172567369717141 5104073 3 18334572495051421443 513532 50 17988930020028386940 57724786 102 18337389452020274461 5776283 40 18118979228712516092 5895379 119 17274557429120342880 70251023 43 18052261696547268106 9981440 41 17404286895106178968 > 576.3 16.94 3.11 1.31 35.56 2.52 -0.22 -0.06 -1.3 -4.09 -0.38 -0.72 -0.48 -0.89 > 1244.199 > 306.7 > 2 5 10 $$$$