45270396 -OEChem-04262418093D 55 58 0 0 0 0 0 0 0999 V2000 0.0353 -2.7371 1.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 0.2074 -1.2383 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 1.2611 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 -0.6021 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 2.5565 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -1.4773 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -1.1644 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.1248 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 3.1133 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 -1.8096 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5062 -1.3814 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 4.3541 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6177 -0.6265 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -0.3841 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 -2.4238 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 -0.0209 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -0.6658 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -2.0116 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 -1.5739 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 -2.4598 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -1.6545 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -0.3301 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 4.8884 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.2608 1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 0.9764 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 1.2495 2.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 1.6066 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 0.9735 -2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 0.8777 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 1.4597 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 3.3053 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 2.3753 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 0.4089 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 3.3578 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 2.3631 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 5.1372 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 4.1126 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2282 0.0577 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 -3.1255 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -2.7836 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 -1.6196 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9274 -3.1877 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 -2.1554 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 -1.1327 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1448 -0.2915 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 0.0119 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 5.7766 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 4.1393 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 5.1674 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 1.2881 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 1.7403 3.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 2.3746 2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 1.8352 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4195 1.1757 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 0.9100 -3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 23 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 24 2 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 28 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 45270396 > 0.8 > 1 33 236 127 245 292 168 217 332 34 125 324 183 323 297 357 119 13 295 254 114 213 73 342 12 330 243 162 255 48 331 131 296 226 347 242 291 348 137 103 238 293 355 142 163 175 140 349 92 272 229 258 269 148 117 205 327 98 151 247 155 298 260 211 61 164 72 187 67 158 354 262 248 52 105 235 232 257 310 283 318 84 147 90 256 277 195 329 109 308 199 116 281 218 146 358 207 301 202 85 312 36 86 225 278 25 129 122 304 221 149 19 335 94 338 156 166 28 286 184 176 265 41 71 344 81 177 340 266 275 133 186 313 261 78 171 346 107 325 360 279 15 121 302 45 172 305 150 113 89 179 91 246 351 110 62 197 102 141 128 106 82 188 322 341 216 268 307 287 316 51 152 56 220 233 185 353 170 319 43 76 222 350 145 317 276 320 64 204 299 210 44 250 190 356 352 270 189 219 97 16 200 215 24 173 234 203 274 345 108 253 124 223 271 30 228 194 18 191 38 227 138 300 143 87 280 285 99 161 328 153 37 359 70 8 26 284 214 263 59 181 66 88 282 169 241 208 29 196 6 83 264 160 49 289 212 294 35 315 167 130 231 120 10 336 174 75 135 309 22 249 112 39 240 244 311 192 69 132 193 267 237 230 60 326 95 144 178 55 334 206 343 154 104 2 118 115 198 14 165 93 306 159 23 5 157 139 303 80 273 224 259 251 123 77 333 209 68 252 7 47 17 63 239 21 321 100 40 46 134 11 20 3 42 79 136 126 111 74 180 50 31 96 290 101 288 4 9 53 32 337 27 54 58 201 182 339 65 57 314 > 31 1 -0.57 10 0.57 11 0.09 13 -0.15 15 -0.15 17 -0.14 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.26 33 0.15 38 0.15 39 0.15 4 -0.15 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 50 0.15 51 0.15 52 0.15 7 -0.09 8 -0.3 > 7 > 8 1 1 acceptor 1 2 cation 1 23 hydrophobe 1 28 hydrophobe 5 2 4 6 7 8 rings 6 11 14 16 17 18 21 rings 6 14 16 24 25 26 27 rings 6 4 6 13 15 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02B2C57C00000001 > 68.541 > 40.715 > 10006869 2 18121485870784086049 10498660 4 18262226725418140125 10670039 82 18260269650998242620 10764073 3 16402479588698462290 11595378 159 17241032297276388022 12156800 1 16911773593305910033 12236239 1 16081363098568957058 12596602 18 16298665096251237730 12788726 201 18186803595323285281 13726171 33 18113905961406994044 13782708 43 18342183309965026526 14081887 123 18187352230335649979 14363568 33 17905337573482966937 14739800 52 17387686344428527180 14747282 125 17333645480893905696 15131766 46 16628822105649108657 161222 619 17908117108876536673 16628084 112 15601190548165642319 20511986 3 15575259017358700511 21033648 144 17631437021038674030 21033648 29 18342726438332016506 21033650 10 18119279227850739894 21133410 62 17622460341711841177 21792961 116 18201447931223962286 221357 26 18131348583572236516 22182313 1 18060126644668918552 23503958 25 18412536613528487052 23536364 44 17773331041160535052 23557571 272 18334577945016552439 23559900 14 17823123536936020755 23845131 108 17686343062997658289 341906 21 17822558456619973534 4098825 35 18266476329955329814 460360 51 18196370321395410522 46194498 28 18272098244529721444 469060 322 17894640236236151057 5081480 168 17632304505527450672 5252454 2 17974571295111213917 57527585 21 18342446011686406525 6287921 2 17481699076073617915 7399639 24 18200303433148521034 7808743 9 18114464448667231548 9849439 229 17608348174335400973 > 565.38 10.85 4.38 2.11 4.11 6.41 0.16 -1.41 -2.66 -5.54 1.23 1.82 0.77 2.41 > 1235.574 > 309.5 > 2 5 10 $$$$