2803872 -OEChem-09192616023D 57 57 0 0 0 0 0 0 0999 V2000 -0.3852 2.9408 1.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 -0.5249 -1.7516 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -3.8335 -0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 3.3433 -0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 -0.8202 0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 1.7552 0.5298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 1.2888 -0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 0.6436 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5627 0.1559 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 0.6472 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 -0.3333 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 0.1581 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 -0.3322 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 1.1705 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 0.1548 2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 1.1727 -2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -0.8588 1.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 0.1589 -2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5348 -0.8566 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 3.1676 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -3.1410 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 -2.2245 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 2.7864 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 -2.9280 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -0.0234 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -3.6675 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 0.9480 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 0.6246 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.8017 2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 0.9610 2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 0.3279 3.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 1.6532 -2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 1.9656 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 0.3595 -2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 -1.6779 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -0.0575 2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2287 -1.3111 2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 0.0232 -3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 1.0943 -3.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3749 -0.6827 -3.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4761 -1.9275 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 -0.3365 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 -0.6899 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5447 4.2205 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 2.5777 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 -4.1864 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 -2.9967 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1893 -2.4441 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 -2.3992 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -1.9022 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -3.1103 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 -0.4089 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 1.4202 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 1.9595 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -2.6612 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 -4.3931 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -3.8517 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 25 2 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 23 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 5 52 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 53 1 0 0 0 0 7 25 1 0 0 0 0 7 54 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 2803872 > 1 > 1 253 293 193 232 55 324 8 72 156 334 182 82 115 198 146 151 127 58 322 185 37 94 22 255 223 251 100 287 123 54 308 56 306 152 180 138 230 231 284 330 192 200 170 71 83 243 131 43 225 283 95 268 217 236 254 172 76 276 17 195 300 81 144 265 275 121 263 291 233 125 211 279 333 171 199 321 327 38 288 328 178 110 320 140 247 239 53 238 296 44 24 18 332 128 209 104 103 67 292 274 202 229 331 69 213 290 79 168 61 39 335 49 50 326 226 85 184 311 21 234 117 249 210 59 318 42 4 258 266 26 267 338 250 107 273 286 148 252 245 3 134 177 221 235 105 257 167 175 310 246 137 201 227 271 313 307 46 78 337 48 136 304 164 7 270 297 106 162 173 6 299 11 315 70 248 206 133 130 120 303 277 30 77 45 289 135 97 86 165 312 316 102 159 101 314 84 15 259 141 196 36 214 295 207 88 74 13 52 215 109 96 285 189 212 63 150 305 187 188 64 98 155 325 208 145 31 90 186 149 14 9 280 264 237 161 219 27 309 282 89 158 272 28 51 143 317 181 163 19 240 160 157 118 281 10 91 336 256 129 34 204 224 319 12 40 269 241 111 183 244 65 73 323 25 242 139 41 116 261 57 301 2 122 191 154 99 262 302 32 153 93 108 260 142 92 169 75 23 33 20 174 132 80 35 47 294 194 176 218 228 220 62 16 190 124 166 298 203 147 5 222 112 278 126 113 68 66 119 87 329 205 114 29 216 197 60 179 > 28 1 -0.46 10 -0.14 11 -0.14 12 -0.14 13 -0.14 14 0.37 15 0.14 16 0.14 17 0.14 18 0.14 19 0.14 2 -0.38 20 0.29 22 0.3 23 0.57 24 0.28 25 0.5 26 0.28 3 -0.56 4 -0.57 5 -0.73 52 0.37 53 0.37 54 0.37 6 -0.43 7 -0.43 8 -0.14 9 -0.14 > 12 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 002AC8A000000001 > 73.3409 > 37.105 > 10906281 52 15213839551816162965 12422481 6 17683551759261829771 12539773 59 17489312923386472307 12553582 1 18343022164505996616 1361 2 18262792012044565495 13911987 19 18335710429182268758 14251757 17 17531241712653179241 1813 80 17917707993843581256 19930381 70 18410856516700997827 20764821 26 18267304429387702114 21623110 236 18411984676415226843 235170 7 17458632232930530220 23559900 14 17168146775456943733 23598288 3 17841722807048724296 238 59 18262221288137054250 345986 75 17989489597615134856 46194498 28 17386861675825808572 463206 1 18343015635802480078 5309563 4 18339358569997429026 59682541 52 18266997563012510157 > 516.09 10.72 4.32 2.2 1.96 1.15 0.61 4.14 2.73 4.87 -1.18 -2.38 -0.44 -0.01 > 1013.04 > 314.5 > 2 5 10 $$$$