443391 -OEChem-04262400433D 50 53 0 0 0 0 0 0 0999 V2000 -3.9871 3.2534 0.0276 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8210 2.9867 -1.0991 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8672 2.9409 1.0745 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.2320 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -1.0265 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -1.5345 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1081 -1.9497 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -0.2082 0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5546 2.2783 -0.9789 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 -3.1052 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 -1.6776 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -2.9772 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -0.8030 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7994 -1.2082 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 0.5697 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0103 0.1697 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 1.0519 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -0.9804 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4123 0.6854 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1438 2.5305 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 -1.7468 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -2.8245 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -0.4709 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -2.5946 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1916 -1.2799 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 0.2958 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 0.9837 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 0.9349 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 0.3200 -2.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 2.2669 1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 2.8877 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -3.6415 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 -3.6159 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -3.4503 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -3.4400 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6292 -1.9077 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 1.2665 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1414 -0.1323 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6291 1.2706 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 1.2988 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -2.9260 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 -3.8456 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 0.4405 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -3.4233 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9231 0.4157 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 0.0882 -2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3407 0.9734 -3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5849 -0.6025 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6365 2.8021 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 3.9259 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 23 1 0 0 0 0 8 25 2 0 0 0 0 9 27 1 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 443391 > 0.8 > 1 203 237 325 175 342 143 326 140 197 137 190 78 185 162 218 315 33 312 323 340 188 155 215 319 74 211 128 161 68 301 139 70 209 214 309 304 331 130 27 276 90 330 111 318 50 196 308 271 172 252 34 267 160 147 324 77 281 37 300 345 233 264 193 287 208 122 216 285 207 299 148 343 349 251 272 352 243 184 173 44 292 246 35 187 250 86 283 45 117 320 310 225 55 235 61 286 47 329 295 297 167 260 220 223 314 163 226 66 231 298 158 107 81 333 206 255 73 159 284 268 205 146 154 232 282 132 273 201 6 71 166 96 275 341 293 118 94 170 17 321 114 198 171 257 347 43 49 212 337 131 13 103 256 344 177 179 48 75 234 328 113 165 224 19 306 7 156 291 79 311 120 3 338 195 278 32 258 40 262 200 266 316 151 178 89 115 83 67 99 104 183 270 142 85 64 100 95 294 254 351 296 245 41 249 176 42 259 29 168 238 204 280 192 2 30 277 26 112 106 97 182 52 82 108 305 123 14 150 332 53 302 174 244 9 189 236 20 288 62 339 109 274 119 5 88 327 202 221 336 124 105 253 186 279 4 247 346 25 12 334 31 125 290 24 313 229 92 261 63 317 102 213 219 76 18 28 116 84 136 22 93 129 335 101 145 110 164 10 54 169 141 241 199 80 228 11 144 191 23 222 303 307 269 58 16 60 230 72 248 149 152 134 289 239 194 98 180 38 69 242 138 181 210 227 263 121 65 322 348 21 350 133 39 157 135 36 91 8 217 153 15 59 127 51 87 126 265 56 57 240 46 > 40 1 -0.34 10 0.14 11 -0.14 12 0.3 13 0.12 14 -0.15 15 -0.15 16 -0.14 17 -0.14 18 0.69 19 0.14 2 -0.34 20 1.16 21 0.12 22 -0.15 23 0.16 24 -0.15 25 0.39 26 0.08 27 0.17 28 -0.15 29 0.14 3 -0.34 30 -0.15 31 0.16 36 0.15 37 0.15 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.17 50 0.15 6 -0.48 7 -0.55 8 -0.62 9 -0.62 > 6.6 > 7 1 4 acceptor 1 7 donor 1 9 acceptor 5 6 10 11 12 13 rings 6 11 13 14 15 16 17 rings 6 8 21 22 23 24 25 rings 6 9 26 27 28 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0006C3FF00000001 > 99.6914 > 35.608 > 10 15 18259705614265244459 10411042 1 17978508960886088335 10454371 7 18201723951038188517 10554248 39 18268134384251663798 10595046 47 18409164432841597139 10816530 145 17385721439639384967 10835480 77 18412819170947622258 10883706 163 18187077352160090469 10906281 52 17749685064178945838 11007060 377 18409454687321928379 11297010 23 17404287509771708535 11991303 11 16701733951338578086 125118 31 18408039628593799208 12539765 74 17845660236082550111 13911987 19 16988843887004116599 14394314 77 18341338786736002153 14556957 393 16200165312637916976 14790565 3 18194121815826720691 15183329 4 18335142015909218316 15400415 2 18410291380815431531 15419008 145 18188756268451789808 15684393 108 12678879299403143505 16096371 109 15574982980284756320 16126227 98 18341618092911353585 16758388 162 17610615315750479603 16989713 51 17415833854346718247 16993089 31 13829844781893666463 18603816 31 12829494796702391187 18608769 82 18338237180445103227 20058555 10 18410291393583964021 20281389 69 18408602543644176234 20511986 3 18187636990630071767 20691028 202 18267582416740666265 21424621 283 18186519903743017290 21585482 111 18261672589175973532 21599406 157 16415479372023308564 23559900 14 18271516602609388179 23569914 152 16839680626064239876 23729417 116 18050839225175488687 24771293 8 18191300684234377188 2748736 6 18409156715027413668 3418910 222 17824838959916473501 34797466 226 17917999368857111438 3918712 181 18339918324886326032 4073 2 18187086186654753610 4144715 1 18335430070596725387 4169191 19 18334853935087950069 42767 28 18202008728939377688 44249763 50 17702651306795982882 44317340 157 18131353012385340334 445580 37 18411428309991795638 50677037 204 18334013857008119765 5080951 261 15864631812135808691 5104073 3 18114176415449897306 5109719 28 18267876153980259104 5265222 85 18273214231436279871 552612 73 18411129234550796888 5718773 13 8862938368843046929 59682541 52 16630537228504368446 6328613 192 18410293614002441073 636775 72 18339920545384223200 6898599 12 18343298193237933647 99344 41 18337952406828111128 > 584.48 23.23 3.93 1.03 7.82 1 -0.29 17.09 -0.78 -2.38 0.25 2.08 0.49 0.31 > 1287.179 > 317.2 > 2 5 10 $$$$