229153 -OEChem-09042104433D 44 44 0 1 0 0 0 0 0999 V2000 -4.9948 -0.8593 -0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 1.2591 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 0.0830 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 -0.7160 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -0.5889 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8495 -0.0711 -0.7196 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1711 0.1924 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -0.4749 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 0.3195 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9751 0.1050 0.0216 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9892 -0.3881 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1392 1.1945 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 0.3771 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9864 -0.5132 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5451 -0.3632 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 0.4441 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 0.1751 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 1.0989 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6912 -0.7865 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 -1.7454 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -1.6108 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 -0.6641 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -0.0093 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 0.3107 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.2017 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -0.6102 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -1.4772 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 1.3213 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 0.4470 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4678 0.4663 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 -0.5405 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 -1.3843 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 0.9309 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6453 2.1629 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 0.5721 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 1.3549 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7195 0.2263 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5160 -1.3331 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4949 -0.9459 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 -0.5634 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 -1.3322 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8763 0.6352 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7825 1.4070 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6888 -0.1020 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 M END > 229153 > 1 > 1 46 426 34 354 288 229 18 314 362 53 250 342 22 396 8 329 52 284 17 301 359 69 371 3 373 75 157 427 381 83 317 391 5 258 25 360 38 115 412 432 71 31 260 67 221 14 2 225 86 28 136 164 32 191 54 118 40 44 413 47 307 10 364 285 294 388 264 226 385 78 376 4 282 347 74 417 159 196 207 37 35 408 245 42 12 45 304 351 88 11 147 19 366 431 49 248 145 217 23 223 199 144 142 428 36 15 262 227 125 363 383 77 68 397 51 95 352 21 300 48 367 99 424 297 312 419 184 62 410 232 39 81 65 197 117 254 350 336 170 266 56 358 172 58 102 378 246 214 421 155 174 326 325 100 105 110 16 323 120 316 267 404 435 299 98 305 141 401 402 230 222 106 72 322 150 374 318 407 156 64 96 204 257 333 177 332 348 133 181 379 79 188 132 255 425 165 313 361 50 341 394 418 337 274 112 84 33 430 293 356 9 26 414 126 228 270 198 212 76 343 139 186 87 420 311 97 423 303 149 372 113 330 13 353 137 210 389 277 169 403 59 189 382 60 131 416 90 247 135 203 345 392 219 215 195 180 41 158 334 400 176 375 252 269 129 161 213 178 377 123 279 185 163 406 216 91 162 130 201 63 93 349 30 6 335 7 370 140 387 89 256 85 43 205 70 151 192 20 200 320 57 263 152 66 82 331 368 143 231 208 160 80 384 357 393 411 171 61 422 148 346 237 234 310 24 55 239 281 168 209 276 27 340 127 268 338 166 111 244 434 302 272 271 146 236 73 116 344 429 233 119 218 224 390 398 261 278 124 315 287 121 167 108 253 238 409 154 182 291 321 206 415 298 243 194 101 241 405 92 179 283 365 114 289 94 211 259 290 327 107 324 380 328 399 173 339 29 308 103 202 220 286 355 175 240 109 275 193 249 134 138 128 265 296 395 190 309 235 183 433 369 319 292 386 306 104 295 153 273 280 242 251 122 187 > 5 1 -0.56 10 0.28 12 0.28 2 -0.56 6 0.56 > 10 > 4 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 5 1 2 6 10 12 rings > 16 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00037F2100000001 > 10.6945 > 20.338 > 10066227 49 12540958670340456936 10968037 39 9871749096627223789 11315181 36 17821449067305920725 12091667 2 17846495941754076607 13073987 5 18335984147178757355 13533116 47 18270393894370324098 13964095 4 11671784858014828827 14123256 10 11240000057560091748 1420 363 15140681367121714886 14251764 18 18260546727912604402 14251764 46 18334575741692866059 14729087 3 17489868215413269576 14933364 13 18202563982190136624 155225 1 15984832494159345137 15716309 27 15791451538788183579 17834076 25 18408322185780903566 18006028 8 11963389648311271438 20281389 69 18409445891123365000 20621476 8 17918277528746336188 21095086 128 16443344274100204082 220451 1 17418087711528209270 22224240 67 16081087095907362114 23035841 295 17530682113249054506 23402539 116 17703783730193470708 23521765 1 18413670214833826910 23559900 14 10809641341225477455 246663 6 15864074268901938842 33532 11 16298378034223513890 33684 2 10303815380237051926 42788 4 18413105065704110852 5758199 1 18333449846603392938 57583515 80 12103844566061394775 59567204 34 14692301608142716411 59682541 35 17240486939994249432 59755656 520 18334570269762833782 8209 1 18407758140531687550 > 317.53 25.43 0.94 0.78 29.76 0.13 0.04 1.7 4.59 -0.81 0.05 -0.59 -0.01 -0.21 > 594.966 > 199.1 > 2 5 10 $$$$