20923126 -OEChem-05042414393D 53 56 0 1 0 0 0 0 0999 V2000 -3.0532 0.2888 -1.2722 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2603 1.0821 -1.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 -0.3263 -2.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.0600 1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 2.1262 1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -0.7648 -2.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -0.9130 -0.0633 N 0 0 1 0 0 0 0 0 0 0 0 0 2.7330 0.9955 -0.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -2.2404 -0.6395 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4772 -1.6839 -0.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5782 -2.4127 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 -1.7241 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 -3.2597 1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 -2.4171 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 -2.6266 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 1.2670 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 1.2624 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 2.0392 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 2.0294 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 2.0245 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 2.8064 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 2.8014 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 1.1581 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -0.2736 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -0.1204 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 -0.9756 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 2.8787 2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -0.5548 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 -1.8694 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -2.6576 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -0.9659 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 -1.6662 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4761 -3.0410 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -2.4609 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.1011 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 -3.6819 2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -4.1054 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 -3.0505 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -1.6627 2.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 -2.0714 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 -3.3563 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 -3.1824 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 0.6651 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 2.9970 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 1.8801 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 3.4306 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 3.4050 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 2.5340 3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1885 3.9385 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 2.7737 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 0.0842 2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 -2.2773 2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 -3.6826 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 26 1 0 0 0 0 9 30 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 20923126 > 1 > 1 106 205 112 109 147 177 142 203 156 206 30 137 139 59 58 97 54 102 28 22 153 187 170 11 207 204 159 63 100 126 167 201 133 132 175 138 209 176 127 174 37 96 53 183 89 24 123 42 119 180 173 150 72 166 113 19 125 121 23 65 124 191 184 52 110 105 178 101 188 81 130 169 172 77 116 99 182 98 85 103 68 55 181 148 197 161 114 80 25 20 128 134 92 17 38 165 208 51 193 111 140 186 12 90 91 78 131 185 50 57 69 26 194 162 154 45 163 34 13 122 141 136 157 86 36 4 189 196 108 144 15 18 5 151 8 56 145 33 44 190 83 3 32 88 73 93 95 14 152 16 104 27 149 66 168 192 49 199 31 48 164 9 143 135 41 115 64 7 200 195 74 94 79 129 10 107 47 62 76 171 40 155 71 35 158 67 160 118 75 21 117 87 84 6 60 202 29 39 2 120 198 82 43 179 146 70 46 61 > 32 1 1.45 10 0.36 12 0.36 16 -0.01 17 -0.15 18 0.08 19 -0.14 2 -0.65 20 0.44 21 -0.15 22 -0.15 23 0.54 24 0.54 25 0.09 26 0.4 27 0.28 28 -0.15 29 -0.15 3 -0.65 30 0.16 4 -0.36 43 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.85 8 -0.42 9 -0.62 > 6.4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 8 23 24 25 26 rings 6 16 17 18 19 21 22 rings 6 7 10 11 12 13 14 rings 6 9 25 26 28 29 30 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 013F42F600000001 > 71.7267 > 50.882 > 10928967 22 17822016346270164906 11135609 12 18114462348581061536 11387372 6 17979648839998304638 11595378 159 15123245354599248171 11796584 16 17895740812804533900 12422481 6 17629795360137059299 12553582 1 17844258525722932877 12633257 1 18199188387114698088 12788726 201 18198645378362031673 131258 38 17180857284767404571 13140716 1 18272095941905316188 13692114 37 17843983450991187673 13782708 43 17825954999407359139 14114206 34 13479122476275995550 14251757 17 18187638167361102419 14844126 61 17916852548406864125 14848178 5 18260824942497428091 14866123 147 18336270038130772507 16728300 4 18339654433948739459 17627616 140 17390780077400691058 19315092 285 15623371490052616869 20764821 26 18189354402091627338 20775530 9 18116162249139210575 21315759 227 18115301323002710658 22907989 373 11098141140654561705 23559900 14 18335131003976951348 23572383 38 18336251418862338758 24893992 56 18338248167836129411 2838139 119 11023288480605308875 3383291 50 18201435849333239399 345986 75 17986409973441558273 44062 13 17894343363495488919 463206 1 17749385915068492490 5104073 3 18130499748338686416 57527585 103 17242202109003173571 9981440 41 16700893765973981341 > 576.95 11.94 4.19 2 8.1 0.36 0.11 9.51 -2.44 -2.57 -1.95 -1.06 -0.15 -0.49 > 1239.687 > 320.9 > 2 5 10 $$$$