5312149 -OEChem-05092408493D 51 54 0 0 0 0 0 0 0999 V2000 -5.0319 3.3438 -1.5410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 -3.3358 0.2206 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 -1.3170 1.6141 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 0.2106 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 -3.5954 -1.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 -4.2804 0.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 1.4680 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 4.2710 0.8335 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -2.9524 1.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 2.0768 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 2.2074 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 3.5526 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 3.6793 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 0.0757 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -0.7493 0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -0.5483 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -2.1384 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -1.8399 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 -1.0627 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -1.9372 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 -2.7323 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 0.0448 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 0.0276 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 -1.3143 -2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 1.0916 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9429 1.0182 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 2.0757 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 2.0374 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 0.6226 -2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 1.9862 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 1.5761 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 1.8038 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 2.1226 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 3.6506 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 4.0109 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 4.2312 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 3.7817 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 5.2477 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -0.3130 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -2.6471 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 -2.4070 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 -3.8136 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -2.3019 -2.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 -0.5860 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -1.2655 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 1.1362 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 0.9963 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 2.8012 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 1.2272 -2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 -0.2479 -2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2672 1.2318 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 38 1 0 0 0 0 9 17 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 5312149 > 0.8 > 1 88 211 235 65 135 246 95 100 304 5 69 174 26 296 252 176 270 101 288 305 67 166 172 280 98 106 243 292 250 122 204 148 72 170 253 182 41 262 207 57 277 232 205 229 298 70 255 55 111 154 324 245 39 313 325 173 224 79 256 31 206 233 29 272 93 202 328 214 169 289 226 138 190 60 208 290 312 97 162 218 317 89 319 268 184 132 247 83 15 181 196 300 254 186 24 91 251 140 54 278 149 71 61 258 145 279 275 124 301 265 30 134 167 189 286 188 338 249 164 185 12 209 2 199 114 308 129 311 225 13 179 9 263 105 237 118 295 56 177 142 299 28 191 260 165 266 248 335 66 99 22 223 180 80 14 23 64 38 73 291 6 112 284 234 194 215 171 217 37 222 332 146 147 264 336 212 115 19 259 337 76 42 221 203 197 294 82 4 220 123 92 150 236 155 334 175 321 119 32 49 231 201 314 213 43 153 161 133 267 18 320 195 318 126 156 121 293 306 274 21 27 285 63 307 45 7 84 35 228 240 241 287 52 239 40 257 297 244 157 323 238 273 120 271 48 78 322 139 34 109 316 242 219 230 36 198 117 10 94 193 113 77 276 8 330 210 269 200 44 309 107 327 151 131 16 128 159 187 3 178 302 192 103 58 329 326 261 130 141 59 158 33 127 331 333 183 227 315 310 110 160 81 125 163 86 303 53 75 143 46 283 62 144 282 136 85 47 11 168 87 216 74 152 104 108 17 50 96 90 281 102 137 68 20 116 51 25 > 36 1 -0.18 10 0.37 11 0.37 12 0.27 13 0.27 14 0.1 15 -0.15 16 0.08 17 0.2 18 -0.02 19 -0.18 2 1.5 20 -0.15 21 -0.15 23 0.04 24 0.18 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.28 3 -0.08 38 0.36 39 0.15 4 -0.36 40 0.42 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.65 7 -0.84 8 -0.9 9 -0.76 > 6.2 > 11 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 8 donor 1 9 donor 5 3 18 19 22 23 rings 6 14 15 16 17 20 21 rings 6 22 23 25 26 27 28 rings 6 7 8 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00510E9500000001 > 91.5432 > 55.903 > 10165383 225 18187945974655905495 10670039 82 17543359710104358532 12107698 1 18130223873382287583 12553582 1 18268995293466282608 12788726 201 17906742401883469134 13122387 1 18267020746439053168 13583140 156 18191588550243411723 13944108 23 17686337573148720213 14114211 80 18195833819808165597 14251764 38 18052813934587632448 151778 21 18260836942646570319 15238133 3 18116142277894309490 16992727 255 18188794811483088348 17921350 177 18201441354848154652 20764821 26 18192967379835826132 20775530 9 8032580040468219757 21458453 9 17753362990824407353 21475661 188 17536310337352080277 21860390 5 17908418057382179935 21864079 5 18339634646036686019 25019877 29 15397701341589555270 3298306 158 18263638460073488765 350125 39 18337121150198708475 392239 28 12902411121309974780 46194498 28 17845105141186456774 508706 21 18193837265584802304 5252454 2 18114183046815708510 581034 39 18044944716656489516 6287921 2 17974866269185505452 7399639 24 17764878278933977850 7808743 9 18041858310244028414 > 573.82 9.46 5.66 1.7 3.08 0.84 0.67 7.42 2.36 -1.4 -0.98 0.55 0 1.44 > 1202.858 > 327 > 2 5 10 $$$$