10962474 -OEChem-05042411123D 65 69 0 1 0 0 0 0 0999 V2000 -0.6485 -0.7107 -1.9462 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 2.4662 -1.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -1.1734 -1.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 -0.6251 -3.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 4.2212 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 1.5503 0.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 0.7866 -1.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 0.4716 2.4644 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 3.4031 0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -2.0694 -1.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 1.1573 0.0383 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1015 2.1214 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 2.0460 0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4167 1.5313 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 1.0997 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 1.8053 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -0.3065 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 1.6033 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 -1.3654 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5762 0.9247 1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 0.8394 2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 -2.4757 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 -0.7443 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 2.1733 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -1.7568 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9081 0.7872 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -1.5099 1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -3.7284 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 2.0435 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 1.3608 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -2.7570 2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -3.8478 1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 4.3499 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -2.4193 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -1.8941 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 -3.2446 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0376 -2.7191 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -3.3944 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.2565 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 2.4264 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 3.0473 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 2.0945 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 1.0718 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 1.5176 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 1.0958 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 1.5625 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 0.5677 3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3861 -0.0572 3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 -0.2493 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 3.6523 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 2.7156 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -2.6640 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6334 0.2553 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -0.6746 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -4.5780 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 2.4822 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3003 1.2720 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -2.8743 2.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1007 -4.8069 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 5.3009 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 -2.3103 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3718 -1.3696 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -3.7686 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 -2.8329 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 -4.0353 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 16 2 0 0 0 0 5 33 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 45 1 0 0 0 0 7 11 1 0 0 0 0 7 46 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 48 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 50 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 20 26 2 0 0 0 0 21 47 1 0 0 0 0 22 28 2 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 51 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 38 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > 10962474 > 1.4 > 32 248 96 73 62 353 313 250 312 157 332 268 303 339 54 141 223 316 315 100 306 146 184 196 1 66 3 262 61 284 289 194 114 225 113 36 335 90 226 232 41 261 275 122 169 291 239 299 307 8 294 104 331 216 328 88 200 175 174 288 75 187 142 220 230 320 168 137 359 178 350 236 326 219 279 183 290 78 80 360 93 351 19 363 229 185 296 210 325 42 95 108 154 7 136 212 235 298 181 362 237 83 305 65 204 59 357 117 233 241 186 84 283 308 126 50 130 167 348 139 69 153 121 259 124 355 361 341 256 280 260 274 89 173 208 177 205 145 338 77 253 72 105 202 334 242 276 161 103 356 310 151 342 22 209 134 297 81 314 267 119 140 60 171 106 58 56 340 278 28 25 273 352 74 87 123 282 293 227 240 156 10 285 38 199 214 189 143 266 257 47 188 29 55 164 319 300 203 329 34 255 133 159 182 85 207 269 71 317 322 76 190 309 46 148 51 271 6 201 249 346 324 170 49 20 330 64 344 37 127 98 135 327 111 33 246 251 31 176 349 191 144 172 301 213 180 112 244 158 45 228 26 221 94 149 347 336 364 116 57 321 198 118 82 43 21 4 150 222 16 358 354 254 109 162 337 304 102 70 206 245 195 292 107 265 132 263 238 343 243 120 163 197 39 302 24 295 147 131 323 166 67 9 99 11 252 52 18 97 318 215 115 247 270 12 272 365 258 193 264 218 63 110 231 23 179 92 160 86 333 224 48 287 311 129 152 44 101 2 277 234 91 125 217 345 286 35 68 13 53 155 128 165 211 138 14 79 281 15 30 192 5 17 27 40 > 57 1 1.45 10 0.03 11 0.42 12 0.18 13 0.6 14 -0.18 15 0.18 16 0.57 17 -0.18 2 -0.57 20 -0.15 21 -0.3 22 -0.15 23 -0.3 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.57 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.65 45 0.37 46 0.42 47 0.15 48 0.27 49 0.15 5 -0.57 50 0.37 51 0.15 52 0.27 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.06 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.91 8 0.03 9 -0.73 > 12 > 16 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 1 9 donor 5 10 17 19 22 23 rings 5 8 14 18 20 21 rings 6 18 20 24 26 29 30 rings 6 19 22 27 28 31 32 rings 6 25 34 35 36 37 38 rings > 38 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 00A7462A00000020 > 54.3524 > 81.435 > 10032420 55 17840026582534402280 11421498 54 17838326741810583735 12128747 34 18410849997473411887 13583140 156 18261120633995314681 14068700 686 17978505656858232400 14840074 17 18266464200803953931 15001296 14 18408880763315355507 15781502 13 14546729674565621869 17349148 13 17774154600733542633 460360 51 18337961180949639239 469060 322 17022905682953041170 77296 10 18408886261332306531 > 737.49 12.97 5.44 2.12 2.45 0.22 0.17 4.14 -0.87 -5.18 -0.15 1.17 -0.56 -1.83 > 1600.658 > 403.7 > 2 5 10 $$$$