20923545 -OEChem-05142404563D 45 47 0 0 0 0 0 0 0999 V2000 9.6089 -1.1072 -0.0819 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7108 1.3466 -0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -0.9186 0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -0.0121 -1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.1588 0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 0.4622 -0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 1.3284 1.3226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 1.0419 1.2315 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 0.3404 0.4654 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 0.5272 -2.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 1.4023 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 0.7607 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 0.7032 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 0.1651 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 -0.4176 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 0.3216 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4746 0.0478 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9584 -1.7396 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -0.0011 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5523 -0.8316 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0361 -2.6189 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -2.1649 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -0.4257 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 0.0816 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0985 -0.7676 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4517 -0.2603 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9483 -0.6848 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9454 2.2624 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 1.7867 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 2.1831 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 1.4179 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -2.1717 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6236 0.6346 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 0.6152 -2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 0.2332 -2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5654 -0.4855 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8669 -3.6574 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1719 -2.8496 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 -0.5175 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.4108 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 -1.0972 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1021 -0.1911 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 2.2838 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 1.9934 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0731 3.2608 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 28 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 19 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 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 20923545 > 1 > 1 82 23 76 100 95 70 92 9 31 87 72 13 63 103 20 2 68 106 7 81 58 94 107 74 88 27 6 49 89 113 84 60 15 114 16 57 80 78 44 98 62 24 111 90 42 85 39 91 105 102 48 50 19 32 112 29 66 86 93 41 28 51 47 8 83 71 61 22 67 79 69 36 12 43 26 45 25 5 40 56 17 11 21 73 54 77 10 34 75 14 53 55 97 104 65 101 18 35 108 109 96 3 99 64 4 110 30 46 52 59 37 38 33 > 40 1 -0.18 10 -0.88 11 0.32 12 -0.07 13 0.14 14 0.57 15 0.12 16 0.72 17 0.08 18 -0.15 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.28 3 -0.57 31 0.37 32 0.15 33 0.37 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.31 6 -0.55 7 -0.42 8 -0.23 9 -0.55 > 8 > 10 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 9 donor 5 5 7 8 12 13 rings 6 15 17 18 20 21 22 rings 6 19 23 24 25 26 27 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013F449900000001 > 82.1097 > 50.747 > 10 15 17346596400538400696 10299344 5 17748544840096962274 10369192 42 8502378819513416859 106641 1 16056878048285791494 10670039 82 13407063795832692823 11524674 6 17775003518442560319 11719270 70 18273217499795395326 12089408 11 18040155107183049668 12643181 29 18411981360842314463 13540713 4 16126710106420282732 13540713 5 14925601422262531644 13673619 4 18410854386413257489 13885169 127 18412825763875759737 14068700 675 18113901576229359325 14294032 229 17896880954544323621 15021287 119 17095248021260257629 15119646 104 17385719167190436722 15183329 4 16153421761873763707 15198563 99 13912591720255575694 15301273 46 17989486299544026168 15419008 91 18269253764250769488 15510794 2 18131632270546944422 155225 1 9655584006895416795 15690457 1 18186799180614168354 17093844 174 18202281399560334625 1818759 1 18113905965527452682 18335252 98 18131354107918433654 2026 5 18411418423421302443 21150785 3 17022621975399574694 22224240 67 15410892964018629044 23522609 53 17678202467367416357 23559900 14 18189615115059343897 23576562 1 13335316341119646043 249057 3 15430042075882034914 3004659 81 17967531306688754672 3178227 256 16988564628108698186 3383291 50 18271811258651864995 397830 11 18200583834478321304 44389302 135 18188479166058222954 5104073 3 16772972297481410426 5219985 9 17313100847992283436 54039377 194 17313110778689569595 59682541 35 17846493751900972050 5969126 39 16660355965841661860 6009941 240 18201722813156841449 > 530.6 29.57 1.82 1.2 18.69 0.47 0.17 12.45 -2.15 -4.79 -0.29 1.63 -0.17 0.59 > 1135.637 > 293.4 > 2 5 10 $$$$