60380097 -OEChem-04232408543D 50 51 0 1 0 0 0 0 0999 V2000 -3.2837 -1.1609 -0.6140 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -1.1673 -1.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -2.3938 2.1799 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3061 -3.9150 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 0.4619 -0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -2.7414 1.0010 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7565 0.7751 -0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5218 0.8974 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 1.8176 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 1.3659 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 1.2779 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 2.0208 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -0.4742 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 -0.6531 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7856 1.9907 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -1.5969 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 0.5943 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 0.1207 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 0.5071 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -1.7667 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -0.9929 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9794 -0.0492 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 3.0351 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3022 2.0468 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 -0.0542 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5454 1.2460 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 -0.1008 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 2.8523 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 1.8030 2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 0.3813 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 2.0583 2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 0.8869 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 2.2769 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4795 2.9114 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3946 1.8809 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9626 2.2224 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 2.2441 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 0.3266 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 -0.1377 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -2.1973 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 0.8570 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 0.7494 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 1.2112 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 0.5584 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 2.7544 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 3.1821 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 4.0099 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8272 1.8239 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6180 3.0386 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6233 1.3172 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 12 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 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 60380097 > 0.8 > 1 43 127 459 98 411 296 287 189 65 294 337 351 381 421 293 250 146 356 429 191 71 154 371 374 39 249 369 477 402 474 484 158 410 228 260 117 253 326 353 196 447 491 233 276 298 152 454 396 460 138 239 433 487 493 61 376 481 270 145 33 365 362 118 312 144 163 366 283 197 452 231 119 279 190 322 237 64 165 434 303 338 479 473 234 217 265 304 412 29 221 266 26 180 292 93 453 463 264 435 413 34 268 443 422 166 81 384 56 317 370 201 455 213 160 359 150 54 225 382 482 13 281 305 125 178 218 95 129 133 280 308 238 483 261 75 395 401 50 347 392 151 282 148 444 267 323 313 383 240 357 23 417 465 406 159 407 36 72 241 69 210 341 170 461 462 445 62 246 344 66 389 424 78 425 468 52 94 120 348 252 314 379 466 216 440 257 480 373 342 68 426 309 149 350 430 451 311 343 205 113 486 390 177 247 40 175 346 403 448 340 41 30 285 489 174 331 409 226 335 179 79 8 96 232 187 123 457 203 271 450 315 259 58 380 87 176 251 336 360 220 37 349 291 394 372 286 354 14 327 408 116 333 367 108 387 70 302 414 272 415 184 363 467 77 245 212 83 147 236 200 361 51 318 80 277 214 193 470 431 44 319 131 456 255 204 219 321 295 84 136 182 86 192 76 140 299 301 134 57 442 162 124 73 437 329 188 269 139 488 31 428 15 19 171 418 215 157 476 290 274 446 416 427 258 202 471 46 224 100 183 399 423 7 464 449 405 114 49 330 47 420 324 256 90 28 439 207 325 164 284 74 334 173 161 248 297 181 109 110 243 85 142 223 307 404 105 375 48 441 4 393 9 316 300 35 288 97 227 398 89 169 155 42 388 122 121 391 328 130 112 172 385 99 222 107 126 377 132 262 273 244 185 490 275 289 472 115 478 67 194 104 102 339 24 358 186 11 352 91 229 22 242 475 55 378 6 92 211 263 310 53 143 153 32 235 355 254 106 135 469 485 492 208 332 88 156 137 368 20 364 103 438 320 5 168 209 101 199 2 167 3 230 17 345 38 386 458 278 397 63 27 10 195 206 111 21 436 128 45 141 432 12 400 16 198 59 82 18 60 306 419 25 > 19 1 -0.33 11 0.3 13 0.54 14 0.09 16 -0.15 18 -0.15 19 0.23 2 -0.57 20 0.13 21 0.1 22 -0.15 3 -0.52 4 -0.52 40 0.15 41 0.15 44 0.15 5 -0.66 6 0.91 7 0.3 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 3 15 23 24 hydrophobe 4 1 15 17 19 hydrophobe 6 14 16 18 20 21 22 rings 6 5 7 8 9 10 11 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 039953C100000001 > 60.7436 > 40.699 > 10042902 136 8790598243393106121 10692045 39 18188481364004954418 10981352 41 12035743028457874289 11069576 57 13757810143713001196 12422481 6 17168972392735614551 12596602 18 17168150069702595233 12623949 98 12035741881199855129 12633257 1 17968642947731604988 12788726 201 17391095976703535987 13103583 49 16226053305682618057 13726171 33 18118417365332955884 14178342 30 18115304621691009994 14216079 64 10953745508827052265 14251764 30 10159692465795125305 14347332 77 11095620943617394052 14739800 52 18269262487929805601 15209294 21 18409162216901534711 15238133 3 18411133671631808832 15510800 12 11025801959702462329 15537594 2 15791725339322994002 17980427 26 18198886055307520951 19438510 23 18272375218533647865 20554085 129 18334852793449439121 20775438 99 10878545479600671445 21033648 29 18411143553966071481 212916 134 18334011696696916099 21475661 188 18201150039864166752 22224240 67 18041003925917434061 23379529 103 9510303362306263413 23559900 14 18408609184560798398 25122255 55 10737293420336209653 2838139 119 17846207848148782309 2916195 48 18272086111025368693 33382 64 12829492532236955669 3459 39 18261941982309109117 3633792 109 15840998767426295854 427121 178 18260829263245155291 465052 167 13695870303060171976 495365 180 18272653424518467790 5104073 3 18260552174237344787 56616090 13 17988914587651534213 5718773 13 8430052953371625164 58807428 26 17749385953781772299 59682541 52 16630255709992955476 59755656 520 18333447638367989823 9658208 31 18336841826647490575 > 470.19 14.71 3.27 1.8 13.17 1.32 0.39 -16.56 2.3 2.98 1.23 -1.78 0.05 1.35 > 947.24 > 278.8 > 2 5 10 $$$$