60561 -OEChem-05072408023D 50 51 0 1 0 0 0 0 0999 V2000 -4.7613 0.0147 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -0.4961 1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -2.1333 0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 -3.9459 1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -0.4245 -2.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -1.7098 0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 0.4314 -0.2748 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9403 1.8493 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 0.0860 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 2.3695 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -0.6218 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 3.0817 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 2.1253 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 -2.8319 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 3.5619 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3085 2.6058 2.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 3.3240 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -3.0436 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 -0.3087 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0246 -2.2682 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -1.1969 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3636 -0.4277 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 -1.4405 -1.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 0.0299 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3364 -0.4447 -2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 1.0257 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 0.7883 -2.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 0.3847 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 1.8969 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 2.5488 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -0.8915 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 0.8285 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 -1.7359 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 3.2695 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 1.5777 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -3.7216 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -2.6983 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 4.1194 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 2.4218 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 3.6971 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -2.1796 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -3.2598 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6632 0.5075 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4219 -1.2561 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0585 -0.6302 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -2.3965 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 0.2262 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -0.6291 -3.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 1.9860 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 1.5640 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 60561 > 1.2 > 2 22 351 274 307 294 539 342 14 445 13 108 72 509 381 206 250 610 92 385 29 413 515 329 122 156 319 19 177 27 447 292 519 56 543 185 302 487 116 353 84 280 133 406 407 426 424 64 314 570 176 90 328 326 473 113 289 67 563 465 225 601 550 352 341 219 115 107 571 49 421 121 83 86 78 165 18 58 463 521 312 440 518 367 340 442 112 495 488 439 320 147 42 196 577 346 9 117 8 417 59 241 425 169 44 143 552 211 492 466 40 441 170 109 194 548 69 41 35 1 429 416 338 382 260 21 139 484 120 131 471 295 255 10 201 4 446 229 365 479 448 409 568 101 28 5 233 309 248 230 397 322 89 81 23 38 26 254 95 544 349 605 238 258 437 419 339 503 517 15 118 3 354 271 272 24 57 600 148 363 77 401 459 430 20 96 154 200 162 288 443 153 16 11 579 183 318 235 428 100 132 273 435 12 167 257 184 > 38 1 -0.37 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.36 15 -0.15 16 -0.15 17 -0.15 18 0.66 19 0.65 2 -0.57 20 0.42 21 -0.14 22 0.06 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.43 33 0.37 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.73 7 0.06 8 0.14 9 0.23 > 12 > 6 1 2 acceptor 1 4 acceptor 1 6 donor 4 1 7 8 9 hydrophobe 6 10 12 13 15 16 17 rings 6 21 23 24 25 26 27 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0000EC9100000002 > 57.4473 > 30.446 > 10498660 4 18335435590167400414 11135609 187 18334294284065453365 11408170 132 18190153769621923965 12166972 35 17823966836932543378 13122387 1 18338535113588155584 1361 2 17917712434818465486 13617811 41 18040710398983689789 14931854 50 18337966618679052980 15322687 12 18188211012887758996 15328829 1 17775016670095845459 16989378 47 17986931116547792103 17492 54 18334022708982565512 1813 80 17845920845955064479 19026451 147 18341043026370263366 19311894 1 17262176731182330214 19319366 153 18260820480159211635 20775438 99 17842250826038636543 2132832 1 17755004312091854522 23559900 14 18267302225869395853 3534868 343 17976249141761494855 437795 51 18335426807286275787 469060 322 16955394612935419338 484989 97 18189064251291606283 6669772 16 18267009747091091981 70251023 43 18055077562277624702 > 531.04 11.86 4.44 2.22 17.86 0.76 0.54 -3.38 10.35 -3.63 -2.84 -0.97 -0.42 -0.05 > 1085.654 > 306.1 > 2 5 10 $$$$