46904985 -OEChem-05082407503D 61 64 0 1 0 0 0 0 0999 V2000 -2.3310 -2.4402 -1.0133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 -3.4729 0.7922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 1.7662 -1.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 2.5397 -1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 3.3861 -0.1803 N 0 0 1 0 0 0 0 0 0 0 0 0 1.1187 2.0568 -0.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 0.7294 -1.6101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.8819 -0.1067 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7985 3.3151 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 1.0974 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 1.4004 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 4.2360 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 0.5151 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 1.7827 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 3.6535 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 5.6495 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 -0.4969 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 0.4695 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -3.3411 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 0.1119 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -0.4146 -1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 -2.0140 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -1.8561 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2498 -0.0583 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 -1.1299 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -1.6562 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0975 -3.1814 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9928 -4.2462 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 -4.1905 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 -2.7765 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2581 -0.9787 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0489 -2.3379 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 3.5182 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3676 4.0287 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 0.2002 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 0.8363 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 0.8632 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 2.2084 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 4.2949 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 3.7714 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 2.6039 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 4.1959 2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 6.3212 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 5.7200 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 6.0427 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 0.7916 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -0.1474 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4301 0.9976 0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -1.3819 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -2.3043 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -2.6720 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7877 -2.5952 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 -4.1555 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 -3.7678 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 -4.4819 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4423 -5.2015 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 -4.3418 0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -3.7072 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -5.1772 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6704 -3.8370 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 -0.6224 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 32 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 M END > 46904985 > 0.8 > 2 140 404 383 307 410 170 132 19 43 486 480 248 397 163 47 136 201 189 193 200 186 417 321 386 94 337 103 485 487 351 377 422 229 273 206 459 190 451 127 267 341 343 302 124 279 185 44 151 143 296 482 407 394 445 320 236 469 428 398 244 247 219 475 152 434 50 402 344 22 128 79 420 430 91 367 82 180 266 419 437 122 249 295 232 323 108 187 121 368 349 28 99 42 450 274 118 203 297 141 280 148 14 382 364 365 275 257 35 290 418 34 409 159 237 474 92 207 348 299 366 291 29 468 353 411 217 281 412 376 336 233 447 18 145 271 466 192 142 453 470 369 488 133 154 431 358 125 264 423 225 239 215 224 432 177 357 245 153 102 150 86 473 356 41 342 425 227 37 440 57 346 30 210 374 334 250 23 458 105 472 286 11 408 481 442 317 36 75 263 287 292 333 259 181 429 26 401 123 457 209 414 78 70 262 156 8 228 314 261 130 15 479 179 467 483 176 167 471 315 322 390 160 441 452 300 347 64 444 52 375 391 443 87 112 85 324 129 489 329 476 178 456 162 221 461 252 255 395 460 284 205 289 326 363 1 83 294 276 340 173 184 45 161 54 182 234 251 111 147 183 311 253 101 421 308 312 327 104 218 131 396 27 406 208 51 113 175 455 379 415 235 89 144 243 204 260 174 90 97 465 139 73 56 305 258 172 20 38 55 332 76 194 433 464 303 362 195 339 199 240 316 371 325 4 463 95 399 301 223 191 222 146 109 380 392 107 16 319 400 100 202 9 354 426 448 69 242 116 220 331 212 384 372 385 53 49 168 62 378 214 328 381 318 216 388 117 373 48 416 58 137 134 436 446 272 338 24 246 7 477 211 285 84 88 370 309 5 355 435 46 149 96 330 110 360 196 282 60 439 12 231 157 81 270 32 68 198 268 93 335 61 165 98 230 65 169 39 6 462 403 17 413 265 427 478 454 387 389 166 256 31 352 278 269 213 438 241 59 135 449 13 106 393 238 310 72 80 115 10 277 40 359 484 313 361 254 74 114 21 171 25 424 138 67 304 71 120 293 298 188 164 63 350 77 226 33 126 66 405 155 283 197 3 288 119 306 345 158 > 34 1 -0.18 10 0.3 11 0.06 12 0.27 13 0.3 14 0.54 17 0.09 18 0.09 19 0.14 2 -0.18 20 -0.15 21 -0.15 22 -0.14 23 0.18 24 -0.15 25 -0.15 26 -0.15 3 -0.22 30 -0.15 31 -0.15 32 0.18 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 6 -0.35 60 0.15 61 0.15 7 -0.51 8 0.28 9 0.27 > 6.2 > 8 1 4 acceptor 1 7 acceptor 3 12 15 16 hydrophobe 4 19 27 28 29 hydrophobe 5 3 7 8 11 13 rings 5 5 6 8 9 10 rings 6 17 23 24 30 31 32 rings 6 18 20 21 22 25 26 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02CBB69900000002 > 109.1398 > 40.624 > 10074138 170 17697602095555547873 10319688 140 18264489666281778960 10622 236 17607237663343923874 11135609 12 18336538352985010826 11135926 11 18265886050782268580 117089 54 18337118890635207523 12107183 9 18270978860315334625 12166972 35 17749678406647581422 12422481 6 17417530211777646975 12633046 712 18408878526001976277 12788726 201 18267317434616979838 12969540 37 18265892647398438661 131258 38 18187639275484737974 13533116 47 18196097862034731267 13782708 43 18040999575031940139 13911852 28 18410011061743527703 13955234 65 18125722541745835377 14068700 675 18262802857180054522 14394314 77 18339365166961791897 14863182 85 17904479962718627132 14866123 147 18196094331482463025 14910700 183 18053371382873142344 15042514 8 18196092136047149901 15163728 17 8574422158017169424 15400415 2 17474668833771827673 15475509 35 18268151044866881369 15728490 83 18119532033409650643 15776043 110 18197245661921775465 15927050 60 17693943294583390543 16758388 162 18341062865694603761 16992752 21 18340219475508438486 17492 89 18335983082269487142 17859628 70 18266739275773315937 17909252 39 18264491861263243097 19246450 95 17910412593403983761 19319366 153 18120663684614702668 1979834 28 17417826049235797783 20775438 99 17975401735844576011 20775530 9 18341040848689813454 21033648 29 15410338745807898345 21130935 74 18121788485854410227 21716022 299 18261410948426522204 22956985 138 18409439294391514184 23559900 14 18410847794477130521 24893989 43 17554901240395212927 25222932 49 18341051929721216438 3178227 256 18053099811785249224 32027 91 18411130360369843903 3421961 26 18340768268606411153 345986 75 17917159389634648097 3680242 22 18411711984583034083 3886686 26 17256808888844396558 4073 2 17689440803748152513 44062 13 18042400232037360717 44880168 125 17346320345573808542 463206 1 18334860493529846083 484985 159 17903636285270449285 50009960 94 18190158252318488915 508706 21 17695628450998711382 5104073 3 18057899120479882465 513202 73 18113625565188968129 56633871 153 18343579647040793335 57816373 69 18060132115982889743 613672 6 18194655130431771126 6201460 15 17173474780877618171 6679774 75 17905027499062987384 6697151 62 18200578260091130765 6700243 42 16588574427244470823 70251023 43 18335142033373742641 7808743 9 9150012071889924454 7970288 3 18337110051333581754 79837 15 17478333028583695712 88748 71 18407761430387076047 9831232 110 17971757929236310151 > 635.6 14.75 7.28 1.41 15.48 4.41 -0.02 -24.44 -3.02 -6.1 -2.3 -1.02 0.2 0.04 > 1348.551 > 362.4 > 2 5 10 $$$$