24867951 -OEChem-05052423473D 58 62 0 1 0 0 0 0 0999 V2000 1.3544 1.8520 2.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -1.7561 -2.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 1.1087 2.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 0.0596 0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 2.2304 -0.2106 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7342 1.2442 -1.3933 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4675 -0.1319 -0.7487 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4124 3.5254 -0.3617 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0155 1.4000 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 3.2342 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0903 1.2784 -2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -0.5758 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 2.1591 -1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 4.4442 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -1.0628 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -1.3657 -1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 -0.1847 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -1.4759 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 -0.5832 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -1.7641 -2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 -1.3731 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 -2.4317 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -0.9033 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -0.1814 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 -2.8152 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -1.2868 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -2.5624 -4.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 -2.2428 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4056 -0.8285 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 0.9929 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9642 -0.0037 2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4575 2.4776 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 1.4818 -2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -0.9007 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 4.0707 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 2.9275 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 4.1520 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 0.5389 -2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 2.0985 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 3.9923 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 5.3920 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 4.6770 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 -1.8992 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -0.7686 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 0.4220 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -2.3754 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -1.6916 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -2.8877 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 -0.1583 3.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -3.5598 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 -0.8412 2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -2.7798 -4.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -2.0249 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 -3.5257 -3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 -2.5413 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 -1.7783 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 1.8208 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8523 -0.0623 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 2 0 0 0 0 11 38 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 30 2 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 24867951 > 0.8 > 1 138 308 131 332 307 98 162 236 263 291 234 270 214 238 297 145 340 224 254 336 169 191 319 208 119 165 108 147 156 248 329 205 317 246 301 199 247 268 285 275 259 321 154 35 155 118 217 95 302 94 273 243 72 239 300 318 327 105 227 84 215 179 4 67 313 222 195 312 144 252 70 123 193 276 117 171 260 69 283 325 305 182 10 337 40 139 272 229 324 290 76 203 344 164 299 228 211 219 346 202 330 277 74 292 334 322 19 178 173 80 96 120 81 347 166 288 339 341 298 111 14 130 110 58 79 187 8 97 244 204 209 93 331 37 262 87 226 194 85 9 289 53 126 267 255 249 271 104 250 25 122 256 36 314 31 5 197 6 304 207 265 82 343 230 326 335 184 44 56 170 188 261 175 16 186 86 39 183 212 142 216 257 269 323 196 103 78 320 185 121 71 240 66 315 161 241 32 45 189 284 65 264 148 220 140 200 91 41 266 102 20 221 295 167 136 151 172 192 33 2 223 303 141 135 62 210 174 47 28 43 112 149 280 124 50 153 348 328 286 63 218 279 12 293 311 163 21 11 168 338 316 143 245 274 128 150 159 107 134 160 18 158 152 146 7 237 83 38 333 287 13 92 29 278 26 42 52 113 176 132 294 90 251 233 342 129 51 190 77 180 258 125 109 206 100 213 89 114 17 115 99 24 88 137 253 282 68 59 23 61 232 296 48 345 116 30 309 201 55 73 231 306 64 127 133 49 157 3 22 177 60 310 46 181 57 34 235 54 225 75 27 106 242 101 198 15 281 > 42 1 -0.57 10 0.14 11 -0.29 12 -0.14 13 -0.29 15 0.44 16 0.08 17 -0.15 18 -0.14 19 0.05 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.05 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.28 30 -0.01 31 -0.01 38 0.15 39 0.15 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.06 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.14 7 0.44 9 0.57 > 5.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 3 24 29 30 31 rings 5 4 5 6 7 9 rings 6 12 16 17 19 20 21 rings 6 18 22 23 25 26 28 rings 6 5 6 8 10 11 13 rings > 31 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 017B746F00000001 > 80.1408 > 40.843 > 10165383 225 17097514217129046820 10258939 38 14588519589790821168 10764073 3 16342859807532259454 10794284 68 18118988896567406124 11049842 53 17417548984889371559 11763715 3 16839065290031517671 12128747 34 17531520972234036597 12156800 1 17541686927098830293 12160290 23 17253948037456847664 12422481 6 18128819638029727553 12633257 1 18334020484411539851 12988421 55 17613428257052504940 13009979 54 17627762512665188855 133893 2 17827046762248741102 13673619 4 16877947101018311843 13782708 43 16805038532204059499 13965767 371 18202286931030286617 14955137 171 18263086530620832338 15238133 3 18130520638922210841 15842332 3 18127966619234234935 17909252 39 14707216487172312786 17974551 9 17130682024626274410 17980427 23 16128073621023534449 17980427 26 18047195434090391156 1813 80 18336259042703563330 19319366 153 17978240674946237873 21041028 32 18187923932952502452 21421861 104 18411143541313537732 21639891 77 16257312085926787319 21927370 108 17678172695223013754 22223350 30 16917082056903747503 22849341 161 18409449154723126794 23559900 14 14201658863272936227 25222932 49 17757582972529395019 3552219 110 17242188859587603606 394222 165 18198081350165915369 513202 73 17977942385019848842 57527573 199 15626223494345307595 621550 5 16805602534250108631 6823239 73 15285357336366665495 7495541 125 16805605854291847466 9849439 229 17131846326679008449 > 615.38 10.2 4.08 3.29 8.13 4.51 2.39 -6.49 -8.8 -5.91 1.04 2.22 -1.77 -3.03 > 1355.031 > 333.2 > 2 5 10 $$$$