54684099 -OEChem-03282408323D 37 38 0 0 0 0 0 0 0999 V2000 0.7268 2.2349 0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -2.4307 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -1.7355 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 0.0028 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 0.2595 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 0.0856 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 0.1367 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 -0.0918 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2184 0.3639 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 0.8973 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 0.6129 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 -1.5155 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 -0.7188 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2178 0.2095 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 1.5900 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -1.0667 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 1.2457 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -0.0799 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 -0.9834 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 0.7367 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 1.2609 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 -0.4603 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 -0.6724 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 1.0385 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 0.8659 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7042 -0.8599 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4637 -0.3523 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3121 1.3681 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 -2.6906 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1725 -0.7968 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0197 0.9323 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2357 0.3774 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 2.6363 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -2.1016 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 2.0178 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9446 -0.3439 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 2.3555 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 37 1 0 0 0 0 2 12 2 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 54684099 > 0.6 > 1 24 27 28 39 47 41 42 35 30 2 46 12 40 33 32 43 31 19 13 26 38 45 18 44 9 16 3 23 11 37 20 8 5 34 25 14 10 6 21 22 17 7 4 36 15 29 > 19 1 -0.53 10 0.05 11 0.03 12 0.62 13 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 29 0.37 3 -0.55 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 6 0.14 8 -0.12 > 5 > 7 1 1 donor 1 14 hydrophobe 1 2 acceptor 1 3 donor 5 4 5 6 7 9 hydrophobe 6 11 13 15 16 17 18 rings 6 3 8 10 11 12 13 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 034269C300000001 > 31.5712 > 35.545 > 10693767 8 18059296435806964166 11471102 20 18411425007631436736 11796584 16 14979956978098462757 12236239 1 17632581526580292913 12730499 353 18187088338939231707 13685833 64 12463569595578559901 13836976 161 18342178864382796174 14528608 73 18409726262388023557 14576447 43 18060417989084784015 14911166 2 18412270540605089298 15048467 5 13840271407166919012 15183329 4 18201154361561284165 15475509 35 13901631762668926894 15475509 84 11747201468339221326 16945 1 18268171815650640458 17834072 33 18131067134898138029 1813 80 13183028435816760651 200 152 17846786191006081689 20612939 158 18411705382732678561 20645477 70 18343024345864437182 21285901 2 18334860467954753636 21521239 73 18131351895034655279 21637258 2 15554164779056884901 221357 26 18412821370393527117 22224240 67 10665233678202554685 22289505 5 18336256852301988525 23402655 69 18413389834878656347 23559900 14 18270691969506000448 2748010 2 18125742307680670730 2871803 45 18411139108379689601 29717793 49 17632300051487635197 3060560 45 18410852161841432263 33382 64 14764359205726102524 335352 9 18410017633322961718 34934 24 18339643451568825722 351380 3 16988839480504405429 4072396 5 18334847317276316698 465052 167 11095884869363111572 > 353.71 13.71 1.74 0.99 24.13 0.32 -0.05 -2.78 -6.92 -1.66 0.24 0.53 -0.04 0.21 > 736.647 > 200.2 > 2 5 10 $$$$