43808812 -OEChem-04242420093D 30 30 0 1 0 0 0 0 0999 V2000 -1.3024 -0.6826 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 2.0750 0.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 1.6755 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 0.9881 0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 0.0193 0.4544 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1131 -0.8698 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -0.9026 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 -1.2546 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 0.1772 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 -0.0470 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 1.3205 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -2.2067 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 -1.3511 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -2.4309 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1697 1.0789 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 2.4109 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 0.2806 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -0.3684 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 -1.7939 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -1.7859 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6924 -0.3743 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9122 -1.9152 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 1.1885 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -3.0514 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 -1.5452 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -3.4464 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 3.0299 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 2.2541 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 2.9230 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 2.9283 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 30 1 0 0 0 0 3 11 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 43808812 > 0.6 > 1 234 388 370 277 354 68 225 413 380 311 372 441 449 392 359 428 275 423 445 319 105 220 425 302 382 426 446 148 237 376 322 160 408 420 437 158 250 341 91 397 443 153 409 417 276 391 371 115 306 385 394 215 260 368 320 145 161 389 209 126 447 356 30 353 318 121 403 430 334 244 199 177 123 37 393 344 448 363 308 175 238 419 271 412 150 358 257 343 438 173 112 357 324 210 375 266 202 51 163 335 395 378 365 164 172 262 421 194 407 205 327 36 245 340 326 282 285 439 167 197 33 314 179 72 330 70 440 169 128 442 291 176 154 349 259 17 422 141 75 290 416 240 155 429 312 186 235 190 224 292 328 193 331 261 309 195 351 204 130 405 400 200 415 101 248 374 203 198 23 300 63 384 56 307 120 188 191 361 92 143 54 50 444 35 345 183 411 336 373 211 231 230 350 316 136 137 53 325 297 418 146 295 367 252 305 216 87 182 434 404 433 387 284 450 229 113 435 149 196 98 73 168 241 362 49 236 201 157 310 347 151 431 65 206 129 254 333 270 398 390 139 29 12 386 346 352 272 396 111 337 399 24 246 381 360 432 125 140 255 410 116 31 249 427 69 227 59 315 58 321 369 293 258 174 339 7 142 192 135 181 20 165 268 159 94 185 79 221 218 223 379 71 267 100 232 329 107 104 289 406 212 436 256 118 280 16 119 57 134 288 278 424 213 208 90 39 323 78 144 178 55 189 401 26 102 228 296 28 114 10 377 402 264 81 52 313 286 85 279 338 233 96 122 317 110 15 99 342 67 22 294 47 242 273 414 3 27 247 251 127 162 77 106 11 364 170 45 304 109 82 184 180 9 80 299 147 8 156 117 124 86 366 217 243 61 138 214 187 40 298 95 34 83 25 21 348 93 219 41 301 13 383 222 48 283 5 89 60 269 62 171 19 332 103 281 239 88 303 2 132 18 166 64 38 274 265 108 97 226 66 207 133 152 6 287 74 42 46 84 131 32 44 76 263 43 4 14 355 253 > 19 1 -0.36 10 0.09 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 0.42 16 0.06 2 -0.65 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.5 4 -0.57 5 0.34 7 0.08 9 -0.15 > 5 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 2 3 11 anion 6 7 9 10 12 13 14 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 029C782C00000001 > 41.9247 > 35.586 > 10366900 7 18188500188624481640 10465860 228 18341336583063253272 10608611 8 18336264531386638693 10980938 120 18412830187670774130 11132069 177 18268433601753753531 11715629 250 18413669123463883838 12251169 10 18187639267205123874 12633257 1 18044934571615707520 12932764 1 17678465164524847267 13140716 1 18266458706923675226 13294875 104 16956731348133165233 14026960 21 18190467240780856816 14289901 80 18412546517907850707 14648413 74 18265617576222955043 15219456 202 18337110072913386971 15375462 6 18408606971876829591 15442244 35 18124034524844962778 15775835 57 18131073782879914122 16945 1 18263086663759666950 17834072 14 17894903062453975439 18186145 218 18130798845244237654 200 152 18272077310816870503 20449540 30 18343868805708150065 20681677 76 18334288734803533639 21501502 16 18338802217324809859 21524375 3 18270963578272964638 22854114 111 18412547604460619298 23402539 116 18188200026773041131 23419403 2 16400508151232413778 23559900 14 18337103458711451379 2748010 2 18337393738323503358 305870 269 18410568479520524306 5104073 3 18337958896296316835 5283173 99 18114165421039838517 58051976 378 18342175617361256822 6049 1 18264223425633416023 6333272 397 18337674238469114642 7364860 26 18271528585536852366 74978 22 18196094330970454543 81228 2 17334199630099881194 9709674 26 18408891715535188299 9882013 296 18334858363309715923 > 305.8 7.19 2.64 0.88 1.59 0.14 -0.01 2.04 -1.29 -0.78 0.27 0.29 0.2 0.18 > 627.997 > 176.6 > 2 5 10 $$$$