55731189 -OEChem-05052406123D 56 59 0 0 0 0 0 0 0999 V2000 -3.2429 4.8776 -0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -3.9989 -1.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5313 0.2743 0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -2.1968 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 1.1010 0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 -0.6426 -0.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 -0.4267 0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 -1.5025 0.8747 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 -1.1549 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -2.1570 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -1.1942 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -0.1228 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 -2.8899 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 -1.7075 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 -2.0784 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -3.0805 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 -3.0837 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 0.7523 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 -3.0413 -1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 2.0702 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 -3.9289 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 1.5525 -1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 1.3385 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 3.5250 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 1.8281 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 2.9389 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 2.7248 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 0.4961 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 3.3715 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -3.7561 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0211 -2.5349 1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 5.6627 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 6.9846 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -0.4914 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 -2.0625 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -1.4945 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -3.8545 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 1.3427 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -0.9516 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0694 -3.7589 -2.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 -4.8762 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 1.1076 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 0.7379 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5281 2.5535 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 3.5229 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 3.1762 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 3.2087 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6491 4.0731 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 3.8476 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 -4.5518 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 -2.3493 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 5.1731 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 5.8389 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 7.5189 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 6.8239 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 7.6179 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 32 1 0 0 0 0 2 17 2 0 0 0 0 3 28 2 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 12 2 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 31 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 34 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 29 1 0 0 0 0 21 30 2 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 55731189 > 1 > 1 54 83 160 71 105 49 81 157 146 150 113 51 99 127 64 58 96 130 115 97 86 142 72 91 134 35 138 67 164 62 43 126 69 121 148 123 94 107 70 57 100 152 41 79 165 155 122 151 137 101 135 33 117 15 129 156 40 25 103 61 23 68 59 149 95 116 50 124 76 60 104 17 111 77 37 66 119 147 46 34 52 87 63 106 159 112 78 140 27 48 84 56 22 102 114 161 55 92 36 108 29 132 144 53 133 42 98 19 73 24 120 88 162 7 136 90 74 109 154 11 125 44 45 131 163 12 89 9 153 65 75 158 6 139 118 80 141 18 39 26 82 32 93 128 28 2 13 110 143 38 30 145 8 10 14 47 85 16 20 3 21 5 4 31 > 47 1 -0.36 10 0.12 11 -0.15 12 0.41 13 0.09 14 0.41 15 -0.15 16 -0.15 17 0.54 18 0.1 19 -0.15 2 -0.57 20 -0.04 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.14 26 -0.15 27 -0.15 28 0.77 29 0.14 3 -0.57 30 -0.15 31 0.16 32 0.28 34 0.15 35 0.15 36 0.37 37 0.15 38 0.4 39 0.4 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.55 50 0.15 51 0.15 6 -0.6 7 -0.66 8 -0.62 9 0.09 > 8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 6 18 22 23 24 26 27 rings 6 5 7 12 20 25 28 rings 6 8 13 14 21 30 31 rings 6 9 10 11 15 16 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 035263F500000001 > 123.7086 > 66.013 > 100830 39 18410006659502315080 10256941 240 17751914723430627845 10675989 125 17260181099870851296 10842077 115 18128515125091658528 11059845 2 17900518118145216754 11434127 23 18338223895551762908 12422481 6 18194123146923879618 13561361 72 18339918346234048936 14705955 166 18261390083311756866 15320291 9 18341603777327381304 15419008 145 18337381730454611930 15961568 22 18194689404023120302 16067690 210 18117824719679355266 18393751 57 18127987492860780715 21315764 268 18413393133277104182 21792965 270 18192443068410013081 21859007 373 18272076241786784160 22956985 138 16672757662830690131 23398203 216 18127710243930942553 24771293 8 18271258192335667915 25019877 29 16914836979004355695 376196 1 17908418061624672535 4144715 1 18335707105389849730 437795 96 18339640049280358032 50677037 204 17335325521490551392 508706 21 18411418384512278556 6371380 46 17689157812025819222 7399639 24 18342187694978825855 9982175 69 18192691402391160477 > 636.61 13.78 8.86 1.54 21.81 13.49 -0.16 2.51 5.56 -12.76 -1.34 -0.29 -0.58 5.59 > 1383.252 > 344.2 > 2 5 10 $$$$