60421491 -OEChem-05012417263D 45 46 0 1 0 0 0 0 0999 V2000 -1.7624 0.8792 1.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -2.3033 0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 0.5937 -0.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -1.4969 -0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -1.2944 -0.9841 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -1.0414 -0.0472 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5332 -1.8921 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 0.4479 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 1.3318 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 0.9286 -1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 -0.7875 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -2.9397 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 2.6965 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 2.2935 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 3.1774 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7944 -1.5551 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -0.8085 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 1.8527 2.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 -0.9422 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 -0.2624 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 -0.3754 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5192 0.4654 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8781 1.0321 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -1.2297 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 -2.8984 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 -1.9925 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 0.2565 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8042 -1.1680 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 -0.9043 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 0.2808 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5494 -3.2558 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 -3.2596 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 -3.5053 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -0.6587 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 3.4420 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.6680 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 4.2400 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 -0.1665 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 1.3178 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 2.5679 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 2.3455 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 -1.5929 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 -0.9850 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 0.6368 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 1.7293 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 60421491 > 0.8 > 1 272 166 296 255 35 288 294 311 205 54 60 126 15 81 216 62 52 257 194 265 57 163 209 305 170 283 281 176 273 59 155 264 80 121 67 30 63 16 259 70 204 173 48 31 78 277 271 79 188 159 206 223 132 5 175 270 139 226 233 297 122 192 107 24 149 49 111 38 72 103 146 250 14 195 53 74 254 299 239 183 237 215 304 26 44 65 138 276 279 82 29 96 258 300 293 247 77 211 145 136 64 106 84 97 114 93 108 256 164 207 9 39 298 120 191 89 6 101 291 87 116 240 184 278 135 222 287 267 12 167 94 284 263 69 13 8 249 224 55 238 85 123 100 129 230 20 231 168 252 88 95 228 133 91 302 86 32 115 21 241 196 169 23 27 234 112 274 186 73 151 286 4 308 201 295 47 292 66 160 71 309 218 42 245 307 144 268 220 3 248 46 289 162 117 303 156 172 290 199 212 154 181 165 109 153 33 76 125 177 98 200 124 142 83 285 105 221 131 34 158 203 236 37 102 280 25 141 198 128 244 260 143 148 19 251 127 261 51 150 208 243 130 152 246 45 137 266 43 50 157 214 11 187 119 36 179 28 140 17 217 189 282 219 253 171 58 306 178 22 227 235 229 113 190 193 310 7 104 197 90 147 275 232 92 10 202 134 210 269 75 242 262 56 110 182 99 301 68 61 225 41 185 180 161 18 118 213 174 2 40 > 33 1 -0.36 10 -0.15 11 0.27 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 0.62 17 -0.14 18 0.28 19 -0.11 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.01 27 0.15 3 -0.28 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.73 6 0.41 7 0.3 8 -0.14 9 0.08 > 8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 3 20 21 22 23 rings 6 8 9 10 13 14 15 rings > 23 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 0399F57300000001 > 61.6096 > 35.522 > 10670039 82 18336277786425919660 11315181 36 12468635028378599838 11582403 64 16157631586323936517 12107183 9 17683225981586391722 12596602 18 17167857595561935874 12916748 109 18408608076295588302 13994607 96 18130780123297327941 14142880 1 18341903935458652641 14251751 93 18408319965309295716 15183329 4 18341344297637102094 17844677 252 18333733490602138278 20600515 1 18199767988777788319 20721686 146 14691755151037869547 21315764 268 18340198700688609440 21623110 236 18338806722550837700 22907989 373 18198892639745118389 22956985 138 17035013741358533571 23419403 2 17986086704486301261 235170 7 14979662279218361172 27216 239 18041565711091212637 283562 15 18408037420859978307 3383291 50 7925909266685509149 350125 39 18410012169264958188 4015057 19 12829777400095951319 469060 322 18334588957243906817 497634 4 18201168693017682104 57527585 21 17130701674375848929 90127 26 17676777479249346174 9981440 41 17822570508303442298 > 445.76 12.22 3.17 1.7 24.65 0.71 0.92 -0.25 -0.42 -4.38 -0.28 -1.22 1.28 -0.21 > 930.757 > 253 > 2 5 10 $$$$