3215387 -OEChem-04262412023D 61 64 0 1 0 0 0 0 0999 V2000 -3.2996 2.3682 -0.7617 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -3.6689 -0.2344 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 1.7399 -1.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 2.3658 1.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 1.2186 0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 0.4374 0.4927 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 1.1487 0.6108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 2.0055 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4768 1.2014 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 2.5408 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 0.1059 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 1.4432 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5073 0.6646 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.1509 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 0.2900 0.8257 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1982 -1.1543 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 -0.5287 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 1.5055 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -1.9250 1.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -1.6799 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 1.5219 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 -1.6382 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -0.2514 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -3.2583 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -3.0134 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -3.8025 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9089 0.9392 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -2.5600 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 -1.1731 -2.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 -2.3273 -2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 1.8887 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 0.1249 2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 2.3198 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 2.8630 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 0.7509 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 1.8842 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 3.0357 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 3.3028 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8946 -0.3813 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -0.6680 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 0.7537 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7147 1.8930 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 -0.1549 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 1.3233 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 0.6629 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9245 0.7075 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6791 -1.5102 2.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -1.1012 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -1.8200 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 0.6462 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -3.8731 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 -3.4383 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -4.8410 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 -0.9900 -3.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -3.0447 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 -0.8884 2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 0.0480 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 0.5680 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9566 1.9396 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7985 1.9393 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 3.4117 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 31 1 0 0 0 0 2 28 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 27 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 48 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 29 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 3215387 > 1 > 1 100 64 163 320 265 242 247 154 299 126 259 174 341 219 119 160 310 90 293 84 152 5 59 135 309 227 188 301 262 44 40 333 345 210 208 205 347 70 29 95 87 181 226 269 164 76 224 254 21 327 178 239 228 170 271 323 18 318 169 139 173 148 238 286 166 325 344 14 253 112 322 41 329 50 300 116 292 246 237 105 305 218 280 58 250 297 124 276 314 290 20 101 80 115 211 193 214 171 187 260 127 201 149 176 3 234 4 48 83 38 35 282 190 321 243 287 258 255 311 2 159 51 68 8 182 206 202 298 248 328 118 151 121 257 155 302 308 278 141 316 263 303 317 125 289 60 268 225 304 296 295 110 85 245 175 215 113 107 279 111 46 337 9 10 130 177 274 165 335 312 81 294 199 236 285 183 272 196 223 94 319 266 288 343 75 122 338 195 24 291 103 336 62 145 117 146 249 200 6 315 198 15 140 324 235 273 184 144 264 137 31 102 270 179 162 256 153 132 147 307 233 104 244 332 231 32 207 241 39 129 98 261 220 12 138 16 97 185 69 334 216 189 342 19 192 77 230 61 240 340 63 26 232 123 79 43 191 71 217 134 86 204 78 106 229 17 168 161 156 306 109 172 158 251 142 89 133 99 313 277 167 186 82 197 209 55 57 331 30 275 346 108 96 128 267 136 252 13 53 114 330 52 339 37 283 284 74 36 92 42 212 157 93 66 120 27 72 213 7 281 91 65 194 47 11 28 88 34 143 150 33 221 73 49 67 326 203 25 45 23 131 222 180 54 22 56 > 38 1 -0.08 14 0.57 15 0.5 16 -0.14 17 0.12 18 0.71 19 -0.15 2 -0.19 20 -0.15 21 -0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.05 28 0.19 29 -0.15 3 -0.57 30 -0.15 31 0.2 32 0.18 33 0.18 4 -0.57 45 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.48 7 -0.57 8 0.3 > 9.2 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 1 7 21 27 31 rings 6 16 19 20 24 25 26 rings 6 17 22 23 28 29 30 rings 6 8 9 10 11 12 13 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0031101B00000001 > 100.9203 > 40.598 > 10190108 129 18192727854427194499 10369192 42 17604445075639050668 11421498 54 18122334942405342959 11578080 2 17096368319659028815 12422481 6 17095248016368840222 12633046 712 14908191875528516334 12788726 201 17980489180614361284 133893 2 17825356683901411882 13583140 156 18261121742450324185 13782708 43 11819536131719844176 140371 6 17329138582093023368 144659 39 17988938772380425758 17349148 13 18265614459020735860 17492 54 18201142292603007909 17980427 26 17169814597552685873 1813 80 10231757786631803232 19319366 153 18411700954779847226 20197701 30 18409171030417266176 21033648 144 18042688295985202261 21033648 29 16299518146225163453 21033650 10 15482677827644103067 229495 10 18115855322608284325 23559900 14 17387427730987167843 25147074 1 18268690788548084471 283562 15 18122619719742041795 3298306 158 18334582321651673352 34934 24 18342458127419538064 38695281 34 18412829066826955670 4340502 62 18114477694578201753 469060 322 18042403710997871397 59755656 215 18339646638297805812 70251023 43 17198524224643643367 > 649.02 11.84 4.17 2.05 7.05 3.42 0.1 -10.39 1.51 0.2 -0.25 -1.29 0.6 -1 > 1388.745 > 362 > 2 5 10 $$$$