64981 -OEChem-09042102383D 51 53 0 1 0 0 0 0 0999 V2000 -4.6148 1.2757 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5835 0.4286 -1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 1.3152 -2.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -2.6597 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 1.6367 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -3.6391 -0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 0.9691 0.9168 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6590 0.1441 -0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7468 1.2233 1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 2.2853 0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -1.3539 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 0.6196 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 2.1115 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -1.9637 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 1.7908 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 2.2743 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 -2.0297 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -2.4486 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 1.6293 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0216 2.1129 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -2.5936 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -3.0124 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 1.7905 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -3.0850 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 -0.0705 -2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -1.5504 2.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6699 2.7998 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 0.4436 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 0.3780 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 2.1583 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 0.4043 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 3.0301 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 2.7327 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -1.8618 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -1.5808 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 1.6841 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 2.5217 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9139 -1.6626 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -2.3935 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 2.2375 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -3.3919 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -3.6376 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -0.1621 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.6146 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -0.4969 -2.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 -0.6857 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -1.8221 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -1.3009 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 2.5139 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 3.5585 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 3.2076 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 2 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 64981 > 0.8 > 4 303 38 115 185 138 302 118 168 320 147 344 189 374 18 162 269 271 379 79 20 140 274 2 26 330 71 259 8 280 205 285 221 123 175 372 1 97 281 167 298 355 226 49 371 362 126 337 324 120 6 254 314 308 360 57 316 305 290 373 211 22 10 378 213 92 247 376 367 333 357 32 121 272 231 334 172 340 183 110 249 119 266 223 292 358 338 264 370 219 331 170 313 244 54 53 204 68 16 230 291 268 143 304 96 366 346 24 122 286 3 108 25 144 229 117 27 354 9 191 267 240 276 173 109 222 243 150 242 190 270 163 250 105 287 42 152 256 237 369 29 348 91 350 85 125 131 208 33 169 206 44 307 215 359 321 154 46 335 13 186 341 299 224 158 60 353 180 352 73 127 212 48 195 309 94 293 106 149 241 318 65 377 236 40 136 342 203 165 327 66 52 187 5 39 160 245 317 207 34 80 257 61 47 142 294 278 319 315 164 325 153 199 135 202 218 214 12 239 275 248 89 252 76 310 209 277 345 112 72 201 262 296 258 260 238 311 351 93 332 77 322 323 99 179 306 151 363 171 283 295 301 43 235 69 166 192 177 19 375 220 328 116 130 227 343 157 347 14 198 251 132 98 28 148 326 193 86 289 365 361 253 62 368 137 261 217 297 21 255 339 35 83 210 216 45 232 188 141 55 139 194 349 95 225 181 233 356 234 279 30 128 284 228 82 200 288 159 100 15 155 329 184 364 133 129 178 59 78 81 102 23 156 174 84 87 161 312 146 101 114 50 265 11 246 51 63 336 7 182 113 263 56 282 300 17 273 75 41 64 67 36 37 107 134 145 176 104 111 31 124 196 103 70 197 88 74 58 90 > 33 1 -0.43 10 0.14 11 0.14 12 0.66 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.45 5 -0.36 6 -0.53 8 0.06 9 0.28 > 7.8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 12 rings 6 13 15 16 19 20 23 rings 6 14 17 18 21 22 24 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 0000FDD500000004 > 98.5662 > 40.602 > 107951 10 17968381276711965858 1100329 8 17548431310281424897 11513181 2 17843955949382096902 11578080 2 17313960610798774775 12156800 1 15478120523592552502 12422481 6 17897695761890847608 12788726 201 17543367397583335895 133893 2 18188778223754680025 14181834 199 18190166915429969903 14251757 17 17773619262829351550 14659021 117 17260455394146981248 14840074 17 18115850972075185872 14955137 171 17333964974624506843 15463212 79 17826509156623507260 16752209 62 17975964685686272107 17492 54 17973754413990753470 18336668 15 17973455304004951854 20905425 154 18339935809401963831 21421861 104 18053959363299748857 23419403 2 17538243325563597117 35225 105 17683528711649361543 513532 50 17560504158349416797 5265222 85 18121515802153300668 57091435 65 18339648823802968250 6287921 2 17772182012306527819 81228 2 17402899315763250689 9925002 15 17842240806074944479 > 520.43 6.77 4.61 2.04 2.49 3.45 -0.1 -5.36 -1.22 -2.65 0.6 -0.97 0.53 -0.91 > 1113.745 > 291.3 > 2 5 10 $$$$