56695224 -OEChem-04262407483D 60 64 0 0 0 0 0 0 0999 V2000 -8.6344 -0.7991 -0.3451 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 2.4796 0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -4.1219 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -4.2020 -0.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 0.7910 0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 1.8357 0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0931 0.5347 0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 2.9620 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 1.1110 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 3.0754 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 4.2247 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 4.5833 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 1.1066 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 0.2580 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 1.5819 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 0.7152 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 1.6880 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 0.6869 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 0.6267 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -0.5679 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -0.5937 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 0.1778 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 0.6339 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -1.7541 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 -1.8314 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1627 -0.2642 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 0.1921 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -2.9771 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -3.0155 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0083 -0.2571 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -3.9915 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 -4.8893 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 3.1864 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5086 2.5477 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 2.8243 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 4.9363 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 4.0327 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 5.1892 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 5.0404 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 0.0928 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 1.7651 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6444 0.3070 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 -0.7956 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 1.4715 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 2.6454 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 1.6974 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 0.0074 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 2.9704 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 0.1531 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 0.9899 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1432 -1.6785 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 -1.8806 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5174 -0.6107 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1855 0.2059 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -4.9998 -0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 -3.4167 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 -3.5892 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 -5.8178 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -5.1379 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -4.2820 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 48 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 17 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 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 12 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 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 26 30 2 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 56695224 > 1 > 1 20 28 4 25 3 18 29 24 11 5 12 30 26 17 32 14 23 27 19 31 16 13 15 6 22 2 9 21 10 7 8 > 33 1 -0.18 15 0.37 16 0.37 17 0.51 18 0.41 19 -0.14 2 -0.68 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 0.18 31 0.28 32 0.28 4 -0.36 48 0.4 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 8 0.11 9 0.42 > 7 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 5 6 18 cation 3 6 7 17 cation 4 8 10 11 12 rings 6 19 22 23 26 27 30 rings 6 20 21 24 25 28 29 rings 6 5 9 13 14 15 16 rings 6 6 7 17 18 20 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036119B800000001 > 133.5375 > 56.003 > 10050765 1 18337952269383941397 10165383 225 18337673148144442988 10411042 1 18050005494354797922 10595046 47 18343304765070763185 10835480 77 18334850615991333989 11135609 187 18339639049117181777 11135926 11 18339352076202108669 11136131 41 18335129947536693106 11181472 205 18129953270155076641 11445158 3 18269825437535100390 11719270 70 18411411852162758464 11763715 3 17691149040927812798 12107183 9 17767413379291086401 12144603 126 18131357445366569785 12166972 35 18199465467986580266 12597179 24 18189618404813745896 12730499 353 18409172142513238568 12788726 201 17131846347922035049 12977781 61 17895777186608777971 13150687 139 18339935921752011476 13533116 47 18343301461955614617 13540713 5 17987252044376937993 1361 2 18337953492900637237 1361 4 18340484569554332351 13782708 43 17750520559518843179 13911987 19 18194693776400820904 13955234 65 18411417311145228536 14004853 49 17757579681602990724 14068700 686 18261107470332652461 14150023 79 18333169484123341274 14400156 413 18410562982369658957 14790565 3 17905612455932258796 14849402 71 18411420571036130758 15001296 14 18410852162205968359 15276724 80 18411420580127770973 15328684 2 17417825998408152275 15483637 11 18194679509147308551 15890870 6 18265899245217837100 15927050 60 18269837686676852478 16993427 108 17608358044407936082 16993438 75 17974570509459753443 17138139 8 17558528451971317871 17492 89 18268146461746776081 18365409 1 17980482587623499295 19315958 150 18336270120151771833 19319366 153 18271519900996928940 19427546 62 18265615562215823448 1979834 28 18114748229967988428 19841028 212 18410570679277678651 20028762 73 18058444297057812287 21049683 118 17980740938934521712 21049683 271 18262529083469907884 21197605 99 18340491166212804631 21792938 169 18338218432796629290 22311459 1 18410575068554042866 23559900 14 18264764351042230609 23569914 152 17182180684808835543 23729417 116 17905332832429260364 23845131 108 18192712465442697898 255183 451 18056769732695806342 3103668 31 17618227646893009238 3178227 256 18409731751519771264 335352 9 18411426142299920900 4073 2 18335987579696442659 4403749 210 17832425667268148248 46194498 28 18261947470981764997 5309563 4 18050288072589250114 6025842 7 18411701006403766036 6058803 2 18058184824902841993 6669772 16 18040428919279150851 6679774 75 18188196694616795010 70251023 43 18264487295623544112 9962374 69 18409719651785242482 > 627.86 17.05 6 1.05 32.92 4.55 0.07 -5.29 -1.25 -15.77 -0.42 1.1 -0.14 -1.16 > 1360.077 > 346.8 > 2 5 10 $$$$