16193817 -OEChem-04192414273D 53 57 0 0 0 0 0 0 0999 V2000 -4.6688 2.1291 -0.9676 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 -1.7762 0.7026 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 2.9444 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 2.7254 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 -3.6572 -0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 1.8096 0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 -1.7687 -0.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -0.5429 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -0.3119 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -2.5655 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 0.1041 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -1.8367 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 -0.0394 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 1.0217 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 -0.5771 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 -2.4280 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -1.5991 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 1.0716 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 -0.1635 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -0.6401 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 0.0480 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7466 1.5077 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 -0.9590 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 0.8620 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -0.1740 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4441 0.7008 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9153 -0.5293 1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3395 1.4539 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0845 0.4180 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3386 1.2320 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5368 1.5405 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 0.1635 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 0.0312 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -3.5221 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -2.7873 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 1.1963 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -0.1749 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -2.4790 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -1.6764 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 1.6300 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 0.5703 -2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -0.3788 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1670 2.4662 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -1.9318 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 1.0428 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 -0.7906 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4004 1.0285 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4631 -1.1607 2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 2.0843 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8137 0.2064 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 2.0785 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2253 1.9278 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7927 0.4762 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 5 16 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 16193817 > 0.8 > 1 19 15 25 32 9 23 30 13 6 28 29 21 10 18 11 5 20 22 7 2 12 27 17 34 26 8 16 3 24 33 35 4 14 31 > 40 1 1.2 10 0.3 11 0.37 12 0.37 13 -0.18 14 0.29 15 -0.01 16 0.71 17 -0.05 18 -0.01 19 0.05 2 -0.08 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 0.28 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.36 7 -0.66 8 -0.84 9 0.3 > 5.4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 5 2 13 15 17 20 rings 6 1 13 14 15 18 19 rings 6 18 19 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 7 8 9 10 11 12 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00F7191900000001 > 96.8103 > 50.833 > 10 15 18333169466204935307 10165383 225 18272374183293723755 10190206 1 18200861994036367655 10290309 65 18335984147738556619 10319926 262 17459468841078381011 10369192 42 18342741814758204167 10625338 131 18340763737769362008 10930396 42 17385444311613104805 11135609 201 18412259528277657747 11135609 99 10953747715996455696 11410812 94 13686032973175697194 11578821 258 17912357934838800912 12013929 29 17556875619928779745 12082328 90 16272209712435921589 12596602 18 17458623367875217425 12643181 29 10231758885668807085 12760667 363 10737286836151091671 13726171 33 18264773147689635201 13782708 43 11747198140725366624 14294032 229 18341328993482170799 15183329 4 16056880221681525166 15347590 135 17822016402230898761 15510800 12 8286202773034843296 15519825 34 16370731469296953243 1577012 14 18060133250154857934 16126227 98 18341897415170627127 16991971 28 7853575751733192530 1768 4 18271813436120253825 18603816 31 13334744565746767585 18608769 82 18411421743446060723 19302320 297 18260552264447806724 19377110 9 16298389045580734586 20028762 73 12035448333360680752 20505436 4 17846498127756164239 21033648 144 18343863308213581079 21033648 29 18334860506678316510 21033650 10 13470418751268970787 21307412 95 10519979353942727905 21585482 111 18200320901129265441 21756936 100 18341890826865219479 23389318 12 8934997097575527538 25269216 80 16056586691301438069 3663271 9 16877655747648455904 397638 26 18412256260166177218 4093350 32 17274830129932321174 4403749 210 18187362109134788999 504579 68 14189579641747153396 504843 32 17775280607651358095 5104073 3 17823132328933983947 5385378 56 18410013213464653378 5718773 13 8070028865665748178 58902169 19 15123790699824809968 5937810 71 17988640865603048176 59682541 35 18335430075866969995 6697151 62 17471555647933503887 6698420 124 17989216940153736458 9689198 14 18131358504873025466 9953998 17 18113623391761255059 9962374 69 12107795155096821082 > 612.23 25.82 2.87 1.52 35.44 0.74 -0.01 -19.39 -7.87 -1.15 0.66 -2.15 -0.47 2.46 > 1319.673 > 337.5 > 2 5 10 $$$$