157009978 -OEChem-03242319403D 76 79 0 1 0 0 0 0 0999 V2000 3.8686 -1.5496 -2.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 -0.8293 2.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 0.9060 -0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0213 -0.4921 -0.5660 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4906 -0.4725 -0.8183 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1651 0.4564 0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1455 0.5138 -0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0489 1.7858 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 -1.3624 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 0.5198 0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4838 1.8516 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -0.7781 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -1.8852 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 1.5708 -0.7479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4879 1.5868 -2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 -0.9033 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -1.8788 -0.9429 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3165 1.2211 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 1.3263 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 1.0865 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9205 2.8429 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8206 1.0548 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 -1.3241 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 -0.4041 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 0.3078 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2182 -0.1098 1.1762 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6058 -1.5125 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1677 1.0079 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0325 -1.9100 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6344 -2.6267 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 -0.8659 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -0.0899 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -0.0115 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 0.2429 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 1.3931 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 2.8165 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 -2.4161 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -1.3023 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 2.4421 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 2.4100 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -0.5797 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -1.5017 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -2.5239 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -2.3245 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 1.8433 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 1.0316 -2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 1.6874 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 2.5991 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 -2.8979 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 0.8097 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0878 2.2934 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 2.3983 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 1.0184 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2269 1.2090 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9393 0.4248 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2896 1.9589 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 2.6278 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 3.4572 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 3.4873 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 1.4889 2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3677 1.5599 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 -2.3416 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 -0.5579 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 0.9731 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -2.2154 -2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 -0.1707 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 -1.4574 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3106 1.0169 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 1.9921 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 0.8696 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1515 -1.9133 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7736 -1.2271 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2766 -2.9122 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 -3.6096 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6712 -2.5311 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4614 -2.6304 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 65 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 25 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > 157009978 > 1 > 19 518 87 578 353 55 421 109 360 529 295 316 553 103 500 260 502 285 596 456 263 465 491 114 550 24 533 403 496 499 8 218 165 17 54 221 497 240 250 586 134 14 396 100 49 476 560 82 226 237 119 73 441 540 46 195 504 494 256 493 150 238 186 101 89 18 539 155 246 75 275 503 191 323 452 43 53 74 68 217 180 309 545 44 557 60 419 575 168 479 303 292 379 129 12 474 460 38 314 455 601 397 205 66 10 401 21 179 594 16 311 331 454 297 426 206 154 6 35 72 233 130 48 312 487 23 274 151 467 163 391 255 294 252 33 530 161 39 116 267 318 372 438 153 2 45 534 439 579 366 319 583 30 131 247 194 321 541 509 31 563 409 574 40 378 142 544 25 555 4 1 212 588 9 176 70 3 223 61 334 572 608 > 10 1 -0.68 10 0.14 16 -0.28 17 0.42 2 -0.57 22 0.06 23 -0.14 24 0.49 62 0.15 65 0.4 > 6.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 28 hydrophobe 3 27 29 30 hydrophobe 5 14 20 25 26 27 hydrophobe 5 3 4 7 9 12 rings 6 10 16 18 22 23 24 rings 6 3 4 5 6 8 11 rings 6 5 6 10 13 16 17 rings > 30 > 5 > 4 > 0 > 0 > 0 > 1 > -1 > 095BC83A00000013 > 99.918 > 55.981 > 10 15 18343579668092980528 10190206 1 7925641028718870751 10533779 47 17775000138920794938 11135609 12 18411136944122295986 11456790 92 17346307164872818098 11646440 116 17704069599285891192 11828532 37 17679314211594645467 12035758 1 18202559583647727330 12124843 1 8430313580359894752 12166972 35 15285360596336540532 12202916 173 18410012166025564843 12236239 1 15430322390806125756 12422481 6 18131360721825367071 12670543 26 8070029965177343387 13668630 136 13984666945048804505 13782708 43 17894630344419838867 14068700 675 17676490571102440261 14341114 176 18131078121434965677 14461889 52 18341894091008559939 15081414 286 17846498106639535992 15183329 4 11025787705132397663 15188451 53 17749106703713730091 15475509 35 17896876565752177698 15510800 12 17749403580765366787 16728433 281 9871485226690954643 16994733 274 13398043450310968514 17349148 13 15213304071713891644 1813 80 17822014215755396021 18222031 100 17530974591910956909 18608769 82 18341337764068587566 1979834 28 17917715690931163830 20028762 73 17676486142384737586 20105231 36 18342176636487486702 21033648 29 18270679754012641725 21130935 74 18060146401677235503 21267235 1 18271531901372703566 21424621 283 12967134917256657293 21521239 73 13045949022773513601 21623969 137 18272652341801119243 21637258 2 17022901250698960399 21781051 124 18412273831025298646 21792934 111 18271241608717695345 22122407 14 14548448197616851426 22149856 69 18058468559675012273 22182313 1 18196641901004939116 22956985 138 16301183862763909162 23522609 53 17678772014596371437 23559900 14 17774428384204424662 23569914 152 11749977726920014419 24771293 8 17632003256405063520 25222932 49 18187638115906352266 255183 313 17774718753525922295 29717793 49 14273454773279416943 3009799 131 10665227055520947337 312425 54 18341342093885959771 3178227 256 18131066052592935592 3680242 22 18130211667876340882 392239 28 18335427863547154395 394071 54 16702300161488745560 397830 11 18272933843043473267 4093350 32 15410901743232514484 4340502 62 18131350804297285718 504579 68 11169909459685650778 5104073 3 18128255588612288153 6081469 158 17894625986035640855 6086070 43 15574702578348275885 8988823 20 15647341874314687908 > 605.65 19.21 2.5 1.7 15.87 0.05 -0.2 7.83 12.29 1.91 -0.08 -1.65 0.25 1.48 > 1261.418 > 343.4 > 2 5 10 $$$$