34087496 -OEChem-04182420323D 55 57 0 0 0 0 0 0 0999 V2000 -1.0064 1.5316 -1.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 1.8623 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 -1.0638 -0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 0.2059 0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3888 -0.6360 -0.4368 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3539 1.5353 0.6309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 0.3055 -0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4059 -1.0781 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 0.5653 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9289 -1.0268 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8043 0.6587 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 0.1551 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 1.5628 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 1.5217 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 1.5101 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 2.6992 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -0.9134 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7518 -2.1161 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 2.9024 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -2.0482 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 -3.1773 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -3.3133 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 4.1006 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -4.3744 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 -4.4424 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -3.1053 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 3.7761 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 2.4025 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 -1.3102 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0542 -1.8946 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 -0.1684 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 1.5414 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3664 -2.0059 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 -0.2882 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1991 1.4452 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 0.8245 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1468 -1.3787 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4160 -0.5724 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -0.3457 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 -0.4331 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 2.1471 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 2.1048 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 1.5210 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 0.3335 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 3.6097 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 -1.1421 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -3.3847 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9847 -5.2619 0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 5.0888 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -5.3744 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4984 -3.2605 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7827 -2.1311 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -3.8648 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 4.4577 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 1.6945 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 43 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 M CHG 1 5 1 M END > 34087496 > 1 > 1 106 38 51 55 82 39 76 89 94 37 71 103 66 28 63 32 41 44 99 87 96 47 105 73 72 95 62 93 59 108 104 80 77 15 83 67 91 88 42 64 11 69 43 70 110 115 75 58 34 29 107 65 20 81 35 31 84 36 92 112 68 52 90 57 102 100 25 101 74 48 85 113 40 14 23 53 109 49 21 18 86 45 114 24 30 78 19 56 61 26 12 27 54 98 111 46 79 33 6 97 16 4 10 17 8 50 7 60 116 9 22 13 5 3 2 > 40 1 -0.57 10 0.5 11 0.5 12 0.27 13 0.3 14 0.62 15 0.12 16 -0.11 17 0.54 18 0.09 19 0.09 2 -0.28 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.01 3 -0.57 37 0.45 38 0.45 4 -0.81 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.91 50 0.15 54 0.15 55 0.15 6 -0.73 7 -0.54 8 0.27 9 0.27 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 donor 1 7 donor 5 2 19 23 27 28 rings 6 18 20 21 22 24 25 rings 6 4 5 8 9 10 11 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0208224800000001 > 60.9342 > 55.825 > 10050765 1 18339643331294768153 102385 1 18194121819874735957 10411042 1 18123470476029266798 10835480 77 18408315589323748941 11135926 11 18339915030693155269 11204353 107 18338240465589253795 11719270 70 18337668732200124865 11763715 3 17691432727717767782 12788726 201 17036984620551510714 13073987 5 18340497725202281385 13533116 47 18272087201852324513 138480 1 18267023843780282576 13955234 65 18412825802176946848 13968360 50 18338230578272974513 14028597 1 17775016703422297712 14790565 3 17977664534910659196 15775530 1 17825370900043111012 15927050 60 18197498630673716294 16114785 44 17336455815074961448 19315958 150 18335421292965038293 19319366 153 18200027477057170812 20771845 171 17895768399421999540 21049683 271 18334867069946968660 21703447 108 18337104575429413225 22224240 67 18198058277628507705 22956985 138 18262234401057467482 23559900 14 18265607685488324417 23845131 108 18194115446369056946 244849 19 17969765428886724453 249999 5 18412542132793590672 32027 91 18262796243036108779 3421961 26 18409450245966644751 4340502 62 18269278022426062349 5104073 3 18341909459213870313 5265222 85 17832154083875576180 5309563 4 18195809557975675818 5385378 56 18340211881167696713 59755656 215 18410015463389024756 6376802 90 18040709278408103161 6669772 16 18340488975741683868 6673363 416 17908718229244126342 > 538.69 15.65 6.28 0.93 31.79 2.43 -0.1 0.53 0.39 -15.07 0.78 0.77 -0.06 1.59 > 1134.422 > 300.7 > 2 5 10 $$$$