49778412 -OEChem-04182421363D 47 50 0 0 0 0 0 0 0999 V2000 -4.3165 4.5588 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 1.7979 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 -3.1659 0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3401 -1.6199 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -3.8464 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -3.9858 0.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2518 2.3068 -0.5539 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -1.8936 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -2.8433 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 -0.3386 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 -0.3868 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 -2.8035 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.9004 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 -1.6143 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -3.2649 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 0.9726 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -0.8586 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 0.0171 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 1.0185 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 0.1008 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 0.9766 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 2.0844 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 1.1351 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 3.3071 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 2.0188 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 3.3650 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -4.0762 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 3.3751 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 4.5635 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 0.4937 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -1.4785 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -3.8694 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -1.5634 -1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 -0.0063 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 -4.8465 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 0.1211 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 1.6694 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 2.0349 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 0.3251 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 4.1825 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -5.1330 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 3.3238 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 3.6813 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 4.1268 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4971 4.3013 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2860 3.8909 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9921 5.5783 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 25 2 0 0 0 0 3 27 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 6 35 1 0 0 0 0 7 23 1 0 0 0 0 7 26 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 49778412 > 0.8 > 2 17 12 7 4 15 10 16 9 13 3 14 11 8 6 1 5 > 41 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 0.05 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.42 26 0.39 27 0.57 28 0.06 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.06 5 -0.57 6 -0.54 7 -0.62 8 -0.2 9 0.14 > 6 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 9 cation 5 4 5 8 9 15 rings 6 13 17 18 19 20 21 rings 6 4 9 10 11 12 14 rings 6 7 16 22 23 24 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02F78EEC00000002 > 96.2568 > 40.711 > 10050765 1 18410293588855941482 10411042 1 17834114521697841547 10498660 4 18411419522952989912 10670039 82 18265059205590862476 10675989 125 17980197483262987528 10937287 8 18338235946939519588 11059845 2 18193525962687807120 11135609 187 18263912277424555101 12107183 9 18190446187785206466 12788726 201 18189889997055514482 13402501 40 17984706890086328226 1361 2 18337107839652660773 138480 1 17114101062819159875 13878862 14 17684351868271092829 13944108 23 17763186839335262188 13965767 371 17968372334927483836 14251764 75 18269843016647013689 14394314 77 17545611505337901701 14468879 13 18261683570895049033 14790565 3 18051695447836930217 14848178 96 18196087746543263088 14849402 71 17905890275491023434 15198563 99 18268146642567796455 15320467 1 18410855421933548368 15439362 3 18194964028985819236 15961568 22 17331954436267800176 16087824 20 18410856604019641463 18608769 82 18269838773165739563 18681886 176 17475224705176033867 19427546 62 18049161073534347785 21033650 10 18117300227506640854 21049683 118 17387420034564283297 21133410 127 17897449381177380828 21796203 349 17323550817098943771 23559900 14 17690554192146379435 23845131 108 18190463745231463483 24771293 8 17625538269720312347 283562 15 18263360446571731075 469060 322 18193854840517489091 474 4 17905890275838949145 53794403 172 18123189000429726181 550186 72 18265615566595368749 57527585 21 18198601380601033655 5895379 119 18117856597522880820 6371009 1 17979340972368315360 653340 110 18338515347742652860 6677587 24 15800390422995132407 7288768 16 18113339686815608163 7808743 9 18409729569318026456 9849439 229 18338506435427395264 9981440 41 18409164398581592618 > 559.27 13.02 6.92 0.85 11.59 0.41 -0.02 15.43 -1.82 -10.43 0.12 0.54 0.25 1.09 > 1240.167 > 299.2 > 2 5 10 $$$$