59212954 -OEChem-04252413283D 42 45 0 0 0 0 0 0 0999 V2000 -3.0042 1.5620 -1.0078 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -1.3839 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 2.0495 0.1337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 0.7691 0.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -1.6333 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 3.8953 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 4.2265 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 2.7289 1.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 2.8532 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 0.8042 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 -0.3288 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 -1.5623 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -0.2666 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -0.4639 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -2.7187 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.4379 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -0.5481 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 -2.6653 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 0.4824 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -1.6641 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9771 0.3968 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -1.7497 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5971 -0.7193 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 -2.6261 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 4.7416 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 3.5697 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 4.7907 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8297 4.8162 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 2.0773 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 3.0922 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 2.9151 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 2.4305 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 0.6800 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -3.6914 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -3.6195 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -2.4794 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5780 1.1993 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 -2.6174 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6809 -0.7856 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 -2.3950 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -3.1551 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -3.2470 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 59212954 > 0.8 > 1 6 2 4 3 5 > 27 1 -0.19 10 0.41 12 0.31 13 -0.15 14 0.62 15 -0.15 16 0.08 18 -0.15 19 0.19 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 5 -0.62 8 0.37 9 0.37 > 4 > 7 1 2 acceptor 3 3 4 10 cation 3 4 5 14 cation 5 3 6 7 8 9 rings 6 11 12 13 15 16 18 rings 6 17 19 20 21 22 23 rings 6 4 5 10 11 12 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0387849A00000001 > 98.1493 > 35.703 > 10165383 225 17907590472808318929 10411042 1 18339082571357689434 1100329 8 18340487867292559122 11045515 52 18262803934773747220 11421498 54 13118281421767148157 12166972 35 18201719557075551203 12403259 226 18335135388911414981 12516196 113 18340485578196088714 12730499 353 18122356932552716355 12788726 201 17973160622046101690 13134695 92 17917419934676802648 13140716 1 18194399128568937922 13540713 4 18187642566125018479 13590594 115 18265907873374222273 138480 1 18410575089095560052 13955234 65 18267590284866895817 14170010 4 18413384354310515241 14347329 18 16517916330940363965 14866123 147 16898491213764271683 14955137 171 18343025475673100478 15042514 8 18051132489008393442 15230672 131 17832425677140529468 15927050 60 17909832373112276926 16087824 20 17978513027681898081 167882 2 18265336286246420644 17492 89 18265897046036137547 17980427 23 17703797963899855513 1813 80 17987813916287799158 18681886 176 18413102866539262122 18785283 64 18263641934353689496 21029758 11 18339923714695001770 21033648 29 17559372705039623427 21049683 271 18334306387304035628 21065198 57 18410012161302537179 21120745 212 17984162370017123268 21133410 127 17823692161253885157 21267235 1 18338806619281822455 21641784 216 18045522836913500060 21709351 56 18412255139174509471 221490 88 18335426811132915219 22182313 1 18263059115908203748 23366157 5 18116426145162678418 23557571 272 18053666876369379686 23558518 356 17758947513160941634 23559900 14 18335977640809530697 23566358 27 18267581489043165223 283562 15 18120660124345393402 3004659 81 18040721312601128654 3091708 16 9141977957357649472 335352 9 18337110060777376885 3421961 26 18411418435946514480 350125 39 18337677524140519869 4409770 3 17684080284292581181 458136 41 18050859002475726569 5104073 3 18336553832569385947 5385378 56 18197503028688514080 57124632 79 18197209471921242384 59755656 215 18266743665361995148 6287921 2 18117279366259731685 6442390 28 17762905767705051917 6443956 14 18411702071508130664 6669772 16 18053672648974568548 7364860 26 18340205296866637680 7471813 234 17989479719511924937 7495541 125 18334299777117368451 7808743 9 17184469261647727969 81228 2 17836378042386716984 9709674 26 18262238949438610779 9981440 41 17691117562500311000 > 465.82 9.99 4.62 0.86 8.21 4.55 -0.07 -6.63 0.12 -6.68 -0.18 0.02 0.53 1.09 > 1033.902 > 251.9 > 2 5 10 $$$$