71174676 -OEChem-04252410363D 57 60 0 1 0 0 0 0 0999 V2000 -4.9733 -1.5961 2.0086 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 3.6289 -1.6058 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -1.6115 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 1.4850 -0.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -2.6218 -2.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 2.0901 0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 -1.4543 0.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -2.3208 -1.0978 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8976 1.2972 1.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8738 -1.9552 -1.5317 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3791 0.9500 1.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9396 -2.3723 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7637 -0.2506 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -1.9606 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 2.5515 1.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 -2.3931 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 2.8303 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -1.9857 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 2.7011 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -1.6339 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 2.0354 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6224 -2.1069 1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 -1.9804 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 3.2284 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -1.2441 1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 1.9351 -1.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7227 -1.6032 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 3.1159 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 -1.2313 2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3607 2.4732 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 -3.4007 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 0.4579 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -0.8824 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 0.7775 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -2.4707 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 -3.3886 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -0.4245 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 0.0325 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5534 -0.8776 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -2.4401 -3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 2.4375 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 3.4192 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -3.4834 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 -1.9435 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 3.8358 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 2.1116 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -1.4402 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 -2.4446 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -2.9776 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -2.3324 -3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0606 1.8798 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 -2.2650 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2671 3.7347 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -0.9561 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 1.4361 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 -0.9336 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7276 2.3897 -3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 50 1 0 0 0 0 6 11 1 0 0 0 0 6 51 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 30 2 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 71174676 > 1 > 1 325 159 354 157 189 231 83 134 234 121 203 210 66 47 39 290 112 326 170 44 299 318 253 88 163 161 254 188 216 175 149 162 332 313 6 297 98 340 320 105 43 42 295 17 306 61 177 220 68 319 284 201 24 81 266 270 334 19 260 117 126 245 273 141 96 276 322 29 21 309 179 94 166 101 258 267 228 219 120 198 262 103 229 200 359 118 321 35 239 52 69 346 15 82 111 74 37 145 113 115 158 335 356 348 167 329 261 271 14 4 307 49 272 5 51 176 25 230 20 128 342 251 224 310 102 286 247 100 337 302 341 22 124 300 122 59 106 207 146 202 259 308 283 278 48 263 217 67 72 26 130 190 344 77 75 143 174 16 33 195 264 89 298 28 155 79 206 274 288 150 142 178 353 57 289 123 275 104 355 173 279 3 361 182 336 87 54 268 187 109 236 86 133 46 242 345 95 347 213 181 27 296 256 65 80 127 311 235 186 11 358 312 223 164 218 40 199 172 129 191 90 237 36 110 132 38 222 352 9 171 62 316 60 53 225 10 249 211 34 221 70 330 93 285 265 304 314 292 238 240 63 246 315 30 328 31 58 153 227 71 209 165 241 324 156 138 78 215 64 194 214 293 205 287 350 125 136 131 248 193 91 357 108 116 280 183 56 137 277 301 97 85 232 32 303 135 45 323 140 257 192 252 12 255 147 362 169 76 151 152 349 84 338 351 50 144 208 160 305 13 282 281 197 250 269 8 119 18 73 148 99 226 327 92 107 291 196 331 114 233 204 55 339 317 180 243 41 343 139 184 212 360 185 168 23 244 154 333 7 2 294 > 36 1 -0.19 10 0.28 11 0.28 12 0.27 13 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 0.27 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.19 29 -0.15 3 -0.36 30 -0.15 4 -0.36 5 -0.68 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.68 7 -0.81 8 0.28 9 0.28 > 7.6 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 6 18 20 23 25 27 29 rings 6 19 21 24 26 28 30 rings 6 3 8 14 16 18 20 rings 6 4 9 15 17 19 21 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 043E0A1400000001 > 77.3357 > 55.884 > 10119406 146 16397477815815428814 10382601 240 18267306624205609266 104564 63 18337101363031038084 10708813 3 17626096812799352090 108634 29 18194678155530126399 11244481 83 16665157752274286675 11640471 11 17337882968140364451 12156800 1 17896336743722254725 12422481 6 18339939116954102241 13149001 5 18050851009657347444 13642711 20 10856442770346379606 13965767 371 18130511954081853426 14840074 17 17975981182962156764 15276724 80 18195245745193452820 15420108 30 17771909591009957774 19319366 153 14956071882959643774 20764821 26 17984431732631982742 20905425 154 18409444799789883986 23419403 2 18127146189975077757 238 59 17328306844348006036 3052486 1 17531817835746239389 3383291 50 17045395897189698442 35225 105 17899978222853721882 437795 51 17909273473461442533 4409770 3 17262192149482329294 57527358 35 15074023349954583624 > 574.38 6.29 5.14 2.62 0.25 3.18 -0.35 -2.69 3.23 -1.37 -1.64 -1.07 -0.48 2.49 > 1234.87 > 318.3 > 2 5 10 $$$$