69710968 -OEChem-05052420143D 63 65 0 1 0 0 0 0 0999 V2000 1.1882 1.9070 1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 1.7987 -1.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0026 -1.1103 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8346 -2.7150 1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 1.6701 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 2.1145 -0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5681 -1.3219 0.7097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 1.2376 -0.5801 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0167 -0.2670 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 1.7969 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 2.6218 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 1.5169 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 2.3521 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 1.9173 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 0.6346 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -1.0728 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -0.8499 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 -0.3915 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7203 1.4307 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 1.3730 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 -0.5353 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 0.3469 1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -2.4618 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -2.2390 -1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 1.6582 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 0.3496 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -1.3231 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 -3.0449 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8852 0.8043 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8647 -0.5041 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 -0.2769 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 -1.5969 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7694 -2.4695 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7786 -3.3502 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 1.6753 -1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 3.2402 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 3.2744 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 1.7733 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 1.9664 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8386 3.3628 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 2.4573 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 0.7520 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.6499 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 -0.2340 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7091 2.0521 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 0.2449 2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -3.0895 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -2.6930 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 2.4960 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 0.1649 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1755 -1.2412 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8698 -2.3575 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -1.0997 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -4.1263 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7091 0.9858 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -1.3176 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7702 -2.8080 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8804 -2.5744 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 -0.4169 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2727 -2.0267 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6354 -4.4012 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6890 -3.2458 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7993 -3.0551 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 31 1 0 0 0 0 3 33 1 0 0 0 0 4 32 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 38 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 39 1 0 0 0 0 7 32 1 0 0 0 0 7 59 1 0 0 0 0 7 60 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 30 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 69710968 > 1.2 > 1 252 66 89 228 235 105 149 73 262 261 51 163 53 92 152 42 182 81 202 145 265 179 31 166 155 87 173 16 77 63 197 193 20 245 239 195 103 130 133 96 74 3 119 184 214 216 123 106 232 137 190 111 140 201 7 101 30 250 196 191 176 97 227 69 65 185 46 38 257 100 79 199 209 259 60 251 177 84 99 18 206 19 224 230 208 129 15 134 21 218 88 154 117 113 11 181 174 212 186 220 72 170 161 41 225 6 205 120 203 126 104 22 14 165 187 50 13 150 148 98 28 144 80 132 226 207 157 86 223 200 159 124 138 168 253 156 221 237 45 210 180 260 162 141 238 256 188 48 175 36 147 12 110 269 58 76 67 254 233 122 171 25 139 102 231 32 266 91 43 23 128 234 54 52 164 118 192 213 82 8 115 211 44 243 107 248 198 135 37 56 258 143 169 2 121 75 34 183 55 35 90 17 26 255 78 158 40 172 242 95 229 246 27 222 244 64 49 236 267 153 24 131 33 93 215 160 57 151 59 29 127 167 112 189 114 268 125 83 178 219 204 39 263 61 116 62 142 194 217 109 136 146 85 68 9 247 71 108 249 10 47 4 264 5 94 70 240 241 > 49 1 -0.57 10 0.57 11 0.44 12 -0.14 13 0.2 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.14 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.54 33 0.28 38 0.37 39 0.37 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 54 0.15 55 0.15 56 0.15 59 0.37 6 -0.73 60 0.37 7 -0.8 8 0.5 9 -0.14 > 12 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 12 15 18 20 21 22 rings 6 19 25 26 29 30 31 rings 6 9 16 17 23 24 28 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0427B47800000001 > 96.2618 > 50.748 > 11135926 11 18411416177843464077 11456790 92 17489866016970152890 11646440 116 17704070664659553752 11672396 43 17241618393742608563 11719270 70 18341897381206378477 12106331 60 18335969909937352961 12422481 6 18410578413326141094 13383668 362 18196080256758654976 13692114 37 18130224955988638735 13782708 43 18335422356982998725 13811026 1 18411982455853402583 14028597 1 16773800247064578026 14840074 17 12685095877716405640 15064981 113 15285626717349006091 15264996 154 17831025629101956966 15274700 34 18271248338462294270 16994733 274 14476963367490086650 2026 5 18261109643237749891 21304304 249 18187649132708086019 21424621 283 12175631676492990645 21781051 124 18410583898231506062 21814621 53 15481568407400258453 21987483 16 18194683898407530931 23576562 1 11026381484440100833 3178227 256 17846221094149650881 3383291 50 18271805692695502610 4093350 32 16128381419880961854 45266715 3 17822008718883462299 563151 248 17561081432166425141 6328613 192 9295292746665259215 6376802 90 18118400645352145117 > 661.28 25.14 3.51 1.52 13.35 1.47 -0.24 14.89 8.48 2.14 -0.21 -1.38 0.35 0.75 > 1406.025 > 367.3 > 2 5 10 $$$$