131751067 -OEChem-09042103023D 40 41 0 1 0 0 0 0 0999 V2000 1.0482 1.7034 0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 0.7685 -1.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 0.5945 0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -3.1480 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -3.2038 1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 2.0689 -1.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 -2.3854 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7406 -2.0426 -0.9328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 1.0587 -0.9033 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3068 1.2904 -0.6159 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7326 0.6176 0.7012 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4767 -0.4408 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 -1.2476 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 -0.7821 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -2.6283 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1744 2.1586 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8217 2.7905 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 2.3095 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7078 1.1675 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -0.0854 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 1.3393 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7768 -1.1666 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6767 0.2581 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 -0.9948 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 1.4919 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 2.3615 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 1.2087 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 -0.8293 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -0.5790 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 -1.4064 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 1.2511 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 0.2343 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 3.6088 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 -4.0740 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 2.7812 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 -0.2327 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 2.3101 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 0.4060 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -2.3146 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 -1.7370 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 15 2 0 0 0 0 6 16 2 0 0 0 0 7 22 1 0 0 0 0 7 39 1 0 0 0 0 8 24 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 M END > 131751067 > 0.8 > 2 245 16 219 263 302 244 82 357 343 136 133 274 254 350 240 257 318 253 232 106 126 129 265 12 89 325 349 147 32 96 273 132 122 310 212 88 297 258 295 157 229 268 143 208 162 281 308 60 353 41 13 58 103 141 311 347 118 181 280 195 351 336 51 243 200 249 221 81 224 140 236 67 239 194 73 84 231 214 45 338 305 233 197 164 158 148 76 330 301 87 114 323 199 8 24 123 198 250 135 92 333 163 174 69 300 22 288 39 104 225 72 151 252 31 291 272 6 52 309 211 314 326 298 34 276 121 186 187 241 344 161 91 201 269 107 172 70 159 246 205 238 75 55 278 116 188 315 173 275 115 261 251 25 100 217 270 149 40 293 86 345 154 177 286 206 134 63 27 267 9 48 313 144 216 296 284 319 184 131 3 47 248 98 128 33 171 146 17 324 283 182 303 176 242 49 294 35 15 85 170 262 335 169 264 166 179 209 342 356 202 282 71 142 110 331 19 256 290 222 112 191 292 260 152 68 97 26 346 56 352 117 53 277 153 145 213 44 327 339 355 65 230 101 190 287 1 312 183 77 354 125 111 102 340 57 307 28 99 80 61 127 79 42 46 78 168 175 90 228 189 328 329 193 50 74 120 259 235 337 227 64 247 299 150 304 165 334 289 14 30 83 37 321 317 203 108 155 138 185 130 348 105 255 271 93 95 139 4 218 266 137 226 7 322 192 119 11 306 124 285 113 5 237 23 59 204 20 38 18 215 54 341 160 167 196 109 66 207 10 156 94 234 21 43 178 220 180 332 29 316 210 223 36 320 279 62 > 35 1 -0.43 10 0.28 11 0.42 12 0.14 13 -0.12 14 -0.29 15 0.71 16 0.71 17 -0.14 18 -0.18 19 0.03 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 3 -0.68 30 0.15 31 0.4 32 0.4 33 0.15 34 0.5 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.65 40 0.45 5 -0.57 6 -0.57 7 -0.53 8 -0.53 9 0.28 > 5.8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 15 anion 6 19 20 21 22 23 24 rings 6 9 10 11 12 13 14 rings > 24 > 0 > 3 > 1 > 0 > 0 > 1 > 16 > 07DA5C9B00000002 > 60.064 > 60.967 > 10366900 7 17774995774014937249 10498660 4 18343304764447867903 10616163 171 18412549799114931083 1100329 8 18052813942660524062 11118852 30 18413387618501549294 12553582 1 18339377326230698841 12633257 1 17768815268873102843 12788726 201 17988090967833752169 12839892 36 18337939113835057130 13140716 1 18267873971883944393 13224815 77 18201719518088405700 13583140 156 18129363934925339080 14081887 123 18201433657971393184 14178342 30 18340484444483153888 14223421 5 18268146453219807116 14251757 17 17388793328908501991 14787075 74 17916022558888876504 14931854 50 18337391638416961327 15537594 2 18340222837940115105 17349148 13 18186519895369171848 17492 89 18340770317606933407 18981168 100 12822136808195174676 19026451 147 16549710165240405359 20511986 3 18339624669234066357 20715895 44 17902778671076149741 21285901 2 17822563924714767621 21315764 371 18202002157275684096 21421861 104 17969216729296901394 21673915 165 18412542094149311048 22113638 7 18267296723868207015 22393880 68 18413395332009696668 23559900 14 17915462692388910644 2871803 45 18412549833348315932 339767 52 18409718569653391929 34934 24 18341610400044729241 35225 105 15553577674392027335 3797600 57 17775279448473566512 392239 28 18130500933464986056 445580 102 18118696645380606619 463206 1 18054224612369932783 5486654 2 18267586986928617516 57005193 9 18409165511014960297 59755656 215 18342462500535347110 9709674 26 18337116652840253451 > 446.95 8.96 3.48 1.22 1.63 1.6 -0.09 0.92 -0.38 0.18 0.43 -0.55 -0.18 -1.32 > 953.735 > 244.6 > 2 5 10 $$$$