1095474 -OEChem-04192406533D 48 51 0 0 0 0 0 0 0999 V2000 1.7530 3.5963 0.2945 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 1.3394 1.6042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 0.9906 -2.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 0.0670 -0.2958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 2.2183 1.2317 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 2.2014 -1.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 1.0777 2.3714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -1.4213 -2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 -0.0618 -1.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 -2.5023 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1065 -2.3278 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -1.0884 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 -3.4443 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 1.2545 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -1.0220 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 -3.3547 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -2.1427 2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 2.5286 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 2.5708 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 0.9719 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 1.4075 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 0.1116 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 1.3862 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 0.6799 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -1.2723 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 -0.1418 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 -2.0939 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 -1.5287 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 -1.5800 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 -1.4692 -3.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 0.6907 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 0.1344 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -3.4817 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 -2.4659 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -4.3935 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 -0.0951 2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -4.2223 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -2.0585 3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 2.3891 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 3.0089 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 2.5375 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 1.7590 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 -1.7273 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 0.4840 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 1.4354 3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3712 0.2983 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -3.1737 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1151 -2.1685 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 23 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 41 1 0 0 0 0 6 19 2 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 1095474 > 0.8 > 2 227 30 178 255 311 160 219 74 9 223 346 115 375 377 304 279 152 243 323 320 352 365 37 302 72 4 370 290 284 270 230 267 253 85 235 332 209 245 147 38 357 315 262 27 293 327 336 3 361 351 22 355 21 100 33 272 28 307 6 358 170 280 322 369 256 119 1 334 95 299 325 52 339 264 244 331 232 113 185 183 71 364 250 180 238 297 45 51 7 195 240 39 107 372 159 16 258 96 354 17 210 126 263 309 31 70 313 75 373 15 329 222 228 306 260 62 120 57 34 239 55 303 234 199 305 367 66 328 5 237 363 360 65 131 214 35 281 212 257 241 276 205 36 165 319 78 274 32 296 11 118 349 20 269 14 345 40 268 330 333 204 266 215 142 368 172 42 192 198 121 182 371 350 252 89 211 300 324 314 362 143 175 145 99 292 207 13 208 347 310 273 153 189 79 91 155 134 342 136 93 341 123 265 60 12 90 317 18 29 122 8 92 149 124 68 44 117 298 26 247 141 104 125 138 194 41 291 259 81 111 82 187 23 221 226 236 167 278 110 190 201 326 98 359 50 286 162 148 242 54 206 224 133 229 348 197 318 231 277 114 308 19 158 271 127 43 97 88 248 287 132 151 106 10 171 261 163 289 25 288 59 109 157 217 53 283 156 193 154 58 48 344 130 246 337 213 216 76 112 140 49 177 282 366 251 168 24 225 144 64 338 77 139 129 218 340 321 161 376 103 166 174 316 164 69 61 203 301 150 335 94 196 102 220 356 56 84 87 47 67 200 116 63 312 176 101 188 135 181 146 73 83 295 249 108 128 86 275 285 137 105 173 46 353 80 186 169 294 179 184 374 254 202 343 233 191 > 39 1 -0.37 10 0.14 11 -0.14 12 0.12 13 -0.15 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 0.29 19 0.64 2 -0.57 20 -0.01 21 0.2 22 0.03 23 0.77 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.48 41 0.4 42 0.15 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.66 7 -0.9 9 0.3 > 5.8 > 10 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 6 11 12 13 15 16 17 rings 6 22 24 25 26 27 28 rings 6 4 8 9 10 11 12 rings 6 5 6 19 20 21 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0010B73200000002 > 91.649 > 50.842 > 108634 29 17974296717983901418 11370993 70 18048591813920787745 11578080 2 17604972750815145093 12156800 1 12184847658202147002 12403259 327 13973955489480128524 12553582 1 18123197796432856802 12596599 1 18200323125473132331 13583140 156 17917134105305217993 14787075 74 17841148067436150221 15324115 91 16805601439323904019 15635459 17 18408321090358625295 15664445 248 18335420183555538772 17138139 8 17481975045129102271 17492 54 17823710839574640852 19026451 147 18410851027733118090 20691752 17 18188789291769350688 21197605 99 17617943972993418955 21421861 104 18411140225651494201 23559900 14 18202000989207960253 238 59 17895208670445941474 239999 70 18413107294317546398 2818148 4 17981902842897895926 35225 105 17332258991670395692 460360 51 17679566867034752997 463206 1 18260832536131742843 6443956 14 18409166640612887101 6823239 73 18342175540120287294 70251023 43 18192156984100372323 > 548.41 8.13 4.26 1.98 10.35 0.34 0.14 2.18 -2.64 -3.19 0.76 -1.12 0.5 0.33 > 1183.859 > 302.5 > 2 5 10 $$$$