53382839 -OEChem-04232412253D 52 54 0 1 0 0 0 0 0999 V2000 2.1702 -2.9050 0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 1.9222 -1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -3.3934 -0.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9858 0.1358 -0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8262 0.8899 -1.2523 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3568 -0.0890 0.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 -0.1672 0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 1.9167 1.8851 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 0.4524 -0.4178 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6315 2.6345 2.9076 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -0.3106 0.9411 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4550 -1.4283 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 0.8263 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 0.2137 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 0.8815 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 -1.2999 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 -0.0803 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 0.0946 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 0.8122 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -2.6873 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 0.9642 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 0.5740 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 -1.0518 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.2917 -2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 1.8261 2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 1.1724 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 1.0369 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 -0.9789 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6698 0.0656 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -4.1071 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 1.6790 -2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8412 -0.8912 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -0.7230 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.0840 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -0.3750 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 0.9150 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 -1.8672 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 1.9035 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 2.6422 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 1.7578 -3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 1.5572 -2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1362 1.8504 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 -1.7649 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -4.9805 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 -4.0867 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 -4.1627 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 0.6844 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 1.7772 -3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 2.4293 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5591 -1.8751 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8908 -0.8767 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8502 -0.6789 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 30 1 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 20 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 22 1 0 0 0 0 10 25 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 21 27 1 0 0 0 0 22 26 2 0 0 0 0 23 28 2 0 0 0 0 23 37 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 53382839 > 1 > 4 24 29 5 12 18 27 15 22 1 33 35 25 30 28 8 14 34 19 31 16 2 36 26 17 23 7 20 32 13 3 21 11 6 10 9 > 42 1 -0.43 10 -0.56 11 0.42 12 -0.12 13 -0.07 14 -0.14 15 0.2 16 -0.05 17 0.1 18 -0.15 19 -0.15 2 -0.36 20 0.71 21 0.08 22 0.13 23 -0.15 24 -0.15 25 0.49 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.28 31 0.28 32 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.52 6 -0.52 7 -0.3 8 -0.9 9 0.91 > 7.4 > 13 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 8 cation 1 8 donor 6 14 18 19 22 24 26 rings 6 17 21 23 27 28 29 rings 6 7 11 12 13 15 16 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8EB700000004 > 126.1209 > 66.079 > 10165383 225 18409731780840743781 10930396 42 18127946747301752656 11421498 54 18270680866008166576 11963148 33 18261667190587166427 12107698 1 17132119052243379921 12166972 35 18337110073451398744 12788726 201 17489309616878755033 13149001 5 17844533416656806896 133893 2 17902263051620028074 13540713 5 17984432840533079347 13911987 19 18340503256423819444 15183329 4 17822014203123434804 15849732 13 18114183064675767502 15961568 22 17603586318202611597 18335252 98 18114188553934674243 18681886 176 18041559259918523829 19319366 153 18412541007170079894 20197701 30 18408888460292583342 20642791 105 18192153913678907498 21344244 181 17489599960678693366 21344244 246 18340494353215604414 21521721 280 18270686479630584744 22393880 68 18059004112074652783 23559900 14 18335134328339348969 23569917 315 18411143502807454010 25147074 1 18057333781717458043 25223398 141 18117846731223787803 2838139 119 17313103081222199109 3178227 256 18271536402245462963 404807 78 18116719715110920491 4098825 35 18189333468742442045 4325135 7 17894629271326731487 44802255 64 17464012234046988358 46194498 28 18115303354791488319 484989 97 18197505236064190667 59755656 215 18333454222684632526 6669772 16 17986938830071379432 > 603.41 14.4 2.99 1.99 10.75 3.44 0.7 -0.86 -5.4 -2.37 0.12 -1.14 -1.86 -0.07 > 1305.155 > 326.5 > 2 5 10 $$$$