60158803 -OEChem-04182409283D 59 61 0 1 0 0 0 0 0999 V2000 -5.7867 -3.6073 0.2777 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 3.1255 -0.6903 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 3.9610 0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 3.1653 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 0.5253 2.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 1.1561 2.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -3.0402 -0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -4.3533 -1.2348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 1.5001 -0.3067 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4339 2.4548 -0.5226 N 0 0 1 0 0 0 0 0 0 0 0 0 4.4481 -0.6347 -0.3946 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 1.0287 0.9627 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 -0.1839 0.8104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.1337 0.6217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7829 2.1406 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 3.5083 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 3.6827 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.4707 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 2.6343 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 0.9498 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -0.5486 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 1.3239 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 0.2740 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 -0.3394 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3127 -1.7040 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0068 -1.2857 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 -2.6502 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 -1.9382 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 0.3078 4.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -2.4410 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -2.8289 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 -3.8269 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -3.9605 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 0.1625 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 3.0481 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 1.6811 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 4.4524 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 2.7483 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 4.0213 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 4.5009 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -0.0199 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 0.9406 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 3.2868 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 3.1202 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 0.1081 -2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 0.5561 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -1.8821 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0529 -1.1093 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 -3.5458 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 -2.4001 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 -1.7892 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -0.0271 4.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -0.4705 4.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 1.2400 4.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -3.7946 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -2.3750 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -2.9709 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 -4.5407 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -4.4818 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 5 20 1 0 0 0 0 5 29 1 0 0 0 0 6 20 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 32 2 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 60158803 > 1.2 > 1 193 314 94 111 318 188 76 261 327 312 218 44 35 225 296 98 301 72 25 203 307 255 241 75 19 283 264 97 69 240 335 279 67 51 232 159 217 165 146 343 194 215 310 162 22 288 55 108 13 253 235 252 231 305 182 100 189 198 256 120 249 168 292 131 321 323 313 197 195 228 244 281 68 342 161 233 91 82 57 28 291 140 143 74 169 278 284 270 248 266 258 14 154 34 148 229 221 319 46 71 29 201 43 336 65 7 173 242 333 61 133 37 297 107 117 106 181 127 171 166 311 295 251 337 219 212 112 11 115 257 152 250 300 16 77 206 129 260 306 84 289 93 320 184 174 213 50 237 185 309 338 63 263 121 142 136 226 175 191 334 83 62 126 167 10 105 204 277 190 282 33 157 325 124 273 340 87 110 141 96 132 178 66 135 118 209 330 285 254 99 18 214 332 172 265 211 9 199 222 113 196 186 27 317 247 119 269 160 304 262 329 322 53 158 180 302 40 149 294 276 303 85 208 287 267 331 230 30 39 151 81 20 179 138 122 64 280 245 176 316 45 26 130 41 271 128 341 153 239 236 56 48 183 150 326 123 155 163 315 109 308 78 134 259 116 324 21 125 147 86 8 102 24 299 42 49 144 274 216 286 95 5 192 234 200 88 73 103 47 156 328 92 207 80 170 58 139 220 145 79 164 90 60 187 298 272 23 238 54 246 2 205 223 89 104 227 59 137 101 36 31 293 3 70 290 114 17 224 32 243 6 275 52 268 4 202 210 15 339 38 177 12 > 38 1 -0.18 10 -0.81 11 0.31 12 -0.23 13 -0.42 14 0.42 15 0.27 16 0.11 17 0.27 18 0.5 19 0.45 2 1.33 20 0.66 21 -0.14 22 0.05 23 -0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.26 29 0.28 3 -0.65 30 0.18 31 0.28 32 0.66 33 0.06 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.43 8 -0.57 9 -0.85 > 11.2 > 8 1 10 cation 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 acceptor 5 11 12 13 22 23 rings 6 21 24 25 26 27 30 rings 7 2 9 10 14 15 16 17 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F35300000001 > 62.8489 > 40.617 > 107951 10 16739479927912318404 12422481 6 18199770101838075937 12539773 59 17559107671055121078 13383661 66 18129399205697583430 13560911 43 18261389001228015522 1361 2 18119813770294054206 14725015 67 18335971047977410954 17909252 39 18265049317695737321 17974551 9 14472478253918721396 17980427 23 13110693817210919817 19930381 70 18335416915116548999 20764821 26 18118694223171480022 20775438 99 17762862551633344319 20775530 9 18272929419179842038 23559900 14 18122331640007937431 3027735 51 18411419492482004563 345986 75 17346329235960320931 4394409 98 16455981780891392982 46194498 28 17679858495092144549 463206 1 18050567344542714910 469060 322 18336838536638633994 5309563 4 18410012173428102551 66674814 147 18338233902720158106 > 624.72 9.77 6.31 2.25 2.62 1.7 3.01 8.74 -2.47 -0.73 -2.04 0.58 -0.83 0.81 > 1276.391 > 362.3 > 2 5 10 $$$$