19935 -OEChem-04262409193D 43 44 0 1 0 0 0 0 0999 V2000 0.3788 -1.4652 0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 -1.8875 0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 -0.5397 0.7008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1718 0.8885 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -0.8976 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -1.1538 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -2.1791 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 1.7512 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 1.2922 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 -0.5876 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 -1.5257 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 3.4920 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 3.0648 1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 2.6058 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 -0.5456 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 -2.8862 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 -0.9170 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -1.8550 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5392 -1.5505 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 4.8961 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 -0.6781 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -0.1645 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -1.1657 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -3.1740 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -2.2048 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 1.4299 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 0.6163 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -0.0928 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -1.7687 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 3.7462 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 2.9264 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 0.2329 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -0.3622 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -0.3977 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -2.7055 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8851 -2.8857 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 -3.8902 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -0.6794 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 -2.3471 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -1.8065 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 4.9570 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 5.5361 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 5.2908 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 14 2 0 0 0 0 9 27 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 18 2 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 30 1 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 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 19935 > 0.8 > 1 16 10 8 9 18 11 12 14 4 3 5 15 13 7 2 6 17 > 29 1 -0.56 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.27 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.14 26 0.15 27 0.15 28 0.15 29 0.15 3 0.57 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 5 -0.14 6 0.28 7 0.27 8 -0.15 9 -0.15 > 6 > 4 1 1 acceptor 1 2 cation 6 4 8 9 12 13 14 rings 6 5 10 11 17 18 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00004DDF00000001 > 59.5114 > 20.297 > 10670039 82 18263100864181824212 10764073 3 15335212311331424183 11045515 52 18408321060188352694 11101153 10 18335150761459262638 11582403 64 15190486194233248136 12553582 1 18337944610782084667 12643181 29 16899902987238616814 12788726 201 17900532381093302795 13004483 165 18339356349415246202 13009979 54 17988934404905386763 13132413 78 18412553089202564505 13134695 92 18409167748671647503 13149001 5 17969510479222312755 133893 2 18194123142902991371 13590594 115 18336834091907132785 13681431 1 18336823199067723049 14170010 4 18339639053295643347 14181834 199 18198909291148604847 14251757 17 16588023536978513174 14508225 48 18339354172029941892 14556957 393 18116175306551590782 14910302 57 17558284128789252558 14955137 171 18268169633348786203 15842332 3 17772482420079373395 167882 2 18047752895091347396 17357779 13 18339059528520094831 17539 30 18122617263031012204 17980427 23 17561366171571390025 17980427 26 17412731075450910813 1813 80 18410004451108370794 18785283 64 17900546979655421761 20600515 1 18342469126889331686 20671657 1 18194124246825767471 21029758 27 18410016524430465515 21041028 32 18336841818289196809 21202864 24 17838629863570075449 21304303 282 17036647139053469340 21339142 126 18196372524428945626 21339142 36 18338227146556967422 21426921 1 18121781617510256038 21731228 192 9727343662660861478 22112679 90 18195837113736832216 2255824 54 18196092376591380479 22907989 373 18121216476912082606 23175994 123 18260834791248152675 23366157 5 18119520187825901475 23402539 116 18338517435076205346 23419403 2 18057861645803820296 23557571 272 18268998587859439406 23558518 356 17683536030632765490 23559900 14 18263357148696100899 23566358 27 18122908900349309639 25147074 1 17844820376818879547 283562 15 18189899704082549250 3091708 16 9355067678702320368 4409770 3 17977658706687095573 458136 41 17833276693994816073 497634 4 17560249003534040202 532947 4 18122630723907242076 57262259 84 18267582403702049606 6443956 14 18410008883551731604 7164475 11 18265336101974485086 7364860 26 18196650915813751491 81228 2 18121800330033749690 9981440 41 12252489759951745418 > 400.74 7.63 5.08 1.22 0.81 6.89 -0.02 -10.49 -0.67 4.89 -1.12 -0.62 0.39 -0.37 > 837.097 > 229.1 > 2 5 10 $$$$