53316318 -OEChem-04272400323D 45 48 0 0 0 0 0 0 0999 V2000 7.7857 -0.4153 0.0330 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -0.7819 1.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2090 -0.4067 -0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 -0.3592 -0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -1.4569 -0.5825 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 1.9052 0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 0.2471 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 1.1412 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 0.6908 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 -1.0827 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2584 0.7404 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 2.4183 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 -0.3732 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -2.0504 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 0.1641 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 2.7340 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 0.9297 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 -0.2226 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 0.8039 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 -1.5644 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 0.5427 -1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9131 -0.0334 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 0.7897 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 -1.5785 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 -0.4015 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 -2.2016 2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7638 -0.1787 -1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3013 3.1638 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4017 -2.2420 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -3.0131 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 -1.6791 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 0.0130 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 3.7254 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 1.3770 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 1.7449 -0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -2.4960 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 0.7197 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3328 1.7029 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 -2.5052 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -2.6841 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -2.5301 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 -2.4944 2.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 0.8892 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2464 -0.7621 -2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7990 -0.5346 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 53316318 > 0.8 > 1 5 4 6 3 2 > 33 1 -0.19 10 0.11 12 -0.15 13 -0.02 14 0.18 15 -0.15 16 0.16 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.19 26 0.28 27 0.28 28 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 5 -0.71 6 -0.57 9 0.11 > 4 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 4 6 9 cation 5 4 5 7 9 10 rings 6 11 15 17 18 21 22 rings 6 13 19 20 23 24 25 rings 6 6 7 8 9 12 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032D8ADE00000001 > 102.3994 > 40.713 > 10 15 18334568080420971168 10675989 125 17039786167584725245 1100329 8 18272086157937764518 11315181 36 17530971275774314781 11578080 2 13480573909608628740 11796584 16 17603302648323643019 11963148 33 18272640251685570566 12166972 35 18186525397765850668 12236239 1 17132112468369523701 12516196 113 18202558475704693392 13140716 1 18129662040452282394 13862211 1 18272930505695544414 13911987 19 18411144648934857908 14068700 675 17704065210045956169 14849402 71 16271353240681824304 14856354 85 15554445231963546765 15131766 46 13540739194877154986 15324884 4 17972017383673114133 15927050 60 17554318503864489628 17492 89 17983014445544620526 1813 80 17846791688601747988 18222031 100 18273205396134137936 18681886 176 17631718457276360535 19489759 90 16660365865651613877 20028762 73 17561075929965614167 21033648 29 18335966623681034853 21236236 1 18271527481266365033 21267235 1 18341339903748108806 21623969 137 18413114952508349310 21641784 216 18263661601399984964 21682296 61 18127416657346793486 21792961 116 18261108535441537950 23402539 116 18060133202741172284 23522609 53 17987263138203987072 23559900 14 17821725070278213445 23569943 247 16915400792272363062 249057 3 16515405175400113055 283562 15 18200031720627271264 314194 84 18272651242405626826 3178227 256 18341339963329245835 335352 9 18272081717326553549 34797466 226 16878235220082348700 5104073 3 18127129680980453722 57527295 17 18192407725208465125 6009941 240 17530966886391779899 7495541 125 18261402194755391432 9849439 229 13970634879494061107 9862886 166 17894917338281955426 > 521.69 16.73 2.13 1.34 8.3 0.43 0.18 -5.87 -1.68 0.37 0.64 -2.95 -0.34 1.14 > 1163.02 > 282.1 > 2 5 10 $$$$