137701965 -OEChem-09272321133D 70 73 0 0 0 0 0 0 0999 V2000 -1.9862 2.5754 2.2963 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 1.5058 3.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 3.9425 2.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 1.2531 -0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 0.0543 -1.1955 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -2.2081 -2.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 2.5447 0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -0.8257 0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 2.2630 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 2.7380 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 1.7112 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 1.6821 -3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 0.6597 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 1.1748 -3.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 1.5450 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 0.2223 -2.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 -1.0855 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6171 1.2779 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -1.0638 -2.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 -2.3639 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 0.5298 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 1.3089 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 2.8769 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 2.1783 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 0.8465 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 3.1936 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 -1.8972 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -3.2163 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -3.9316 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -3.7245 2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -5.1554 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 -4.9481 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -5.6637 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 3.1146 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 3.0443 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 3.6296 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2286 2.5400 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 1.2793 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 2.1076 -4.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 0.8403 -3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1593 -0.2519 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7671 0.3763 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 1.9865 -3.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 0.3759 -4.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 0.2839 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8228 0.5036 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6263 1.0265 -2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 -1.2680 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9786 -0.8954 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7078 2.1557 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 1.3961 0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9297 -0.9283 -3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -1.2706 -3.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3634 -2.6502 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5586 -3.1840 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0598 0.4479 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 1.2883 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 3.7129 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4383 -3.0550 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.0746 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 4.2369 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 3.4218 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -1.0383 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 -1.9239 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -1.7782 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -3.5453 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 -3.1758 2.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -5.7122 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5779 -5.3437 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2273 -6.6163 0.5359 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 24 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 45 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 59 1 0 0 0 0 7 22 1 0 0 0 0 7 62 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 8 63 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 26 2 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > 137701965 > 1.2 > 1 15 55 202 62 41 208 170 167 220 10 163 174 198 215 142 59 93 211 71 161 115 46 139 143 148 165 96 140 82 157 98 112 179 149 38 64 155 40 109 152 117 187 7 17 175 103 31 134 127 53 65 188 172 44 26 146 144 199 125 214 203 33 9 158 114 201 49 129 121 216 51 90 204 87 153 77 190 89 193 221 100 110 73 200 42 131 147 219 108 124 70 75 106 126 61 12 60 94 137 8 207 29 25 217 180 21 184 113 136 13 194 92 76 151 52 145 107 164 66 27 63 104 105 182 18 119 50 178 176 34 133 85 123 48 45 67 81 97 120 47 196 37 16 122 128 189 86 99 74 218 141 19 162 36 54 32 68 206 150 23 186 181 156 212 209 39 72 30 35 171 101 116 56 5 84 91 78 168 130 159 14 22 210 24 4 57 177 205 192 83 6 88 185 197 43 69 166 11 138 102 132 195 160 191 111 58 28 79 169 154 3 135 80 213 183 173 2 20 118 95 > 40 1 1.45 15 0.1 16 0.27 17 0.27 18 0.27 19 0.27 2 -0.65 20 0.27 21 0.1 22 0.36 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 0.51 28 -0.14 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.87 45 0.4 5 -0.81 58 0.15 59 0.36 6 -0.9 60 0.15 61 0.15 62 0.42 63 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.91 70 0.15 8 -0.87 9 0.37 > 12.4 > 14 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 6 cation 1 6 donor 1 7 donor 1 8 cation 1 8 donor 6 15 21 23 24 25 26 rings 6 28 29 30 31 32 33 rings 6 5 6 16 17 19 20 rings 6 9 10 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 08352A4D00000001 > 70.6693 > 71.074 > 10258939 38 16988848289409054300 10319688 77 17248629677964373330 10622 236 18124864673815609867 10928967 22 17987499581276026943 10940486 97 17693095158658647978 11069576 57 18337940208545542511 11093857 51 18044074968645613477 11135926 11 18335707134947289825 11227688 84 18340225028230985883 11285246 1 18197794381857623965 11488393 25 17896031049535653590 13383661 66 17839760479688975927 14040221 126 18201167601970331071 14114211 68 18260837037726811383 15264996 154 18340189860955708159 15803439 3 18042698367356009478 16067689 391 18058190408587115214 17138139 8 18272934950770632136 17627616 140 18410015399106810087 19319366 153 18125416847426832863 20505436 4 17697077718645467769 21716022 299 18338508626139953502 23536364 44 18270974564799041609 24204213 148 18199727250654250618 312425 83 17678158427046601717 404807 78 17536022609172836939 44802255 64 17097519702498291292 45266715 3 18270392919201491272 474144 1 18341601573834526727 6691757 9 18338815511024447680 7970288 3 16988001725521867357 > 646.33 13.51 7.46 3.4 15.83 12.97 -1.15 -0.76 -15.82 -7.91 3.74 0.83 -1.92 -7.12 > 1335.754 > 369.7 > 2 5 10 $$$$