5523859 -OEChem-04232406533D 44 47 0 1 0 0 0 0 0999 V2000 -1.0213 -2.1490 -1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 1.9811 0.9491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 3.4409 0.8153 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 3.3691 0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 -0.3075 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 0.6195 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 -1.6020 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -0.1186 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 0.0492 -0.6973 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4888 0.7929 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 -1.3430 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 1.4057 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -0.6409 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 0.3828 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 2.2873 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -1.0353 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 2.1586 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 -1.4441 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -1.6097 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 1.8186 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -2.4369 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 -2.6025 1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 -3.0161 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 0.2328 1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 1.6018 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -2.2340 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 -2.1779 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -0.0275 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9305 -1.1425 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 0.2669 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -1.3052 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 0.6590 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 -0.2737 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 1.2998 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 4.2757 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 3.9841 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 -1.0287 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -1.3003 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 1.3597 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 2.7207 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 1.1449 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3461 -2.7640 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -3.0502 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 -3.7894 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 10 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 35 1 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 5523859 > 0.6 > 1 2 > 27 1 -0.57 10 0.03 11 0.49 12 -0.12 15 0.49 16 -0.14 17 -0.04 18 -0.15 19 -0.15 2 -0.62 20 0.14 21 -0.15 22 -0.15 23 -0.15 3 -0.45 35 0.4 36 0.4 37 0.15 38 0.15 4 -0.5 42 0.15 43 0.15 44 0.15 6 0.14 7 0.06 8 -0.12 9 0.42 > 2.2 > 9 1 1 acceptor 1 3 donor 1 4 donor 3 2 3 15 cation 3 5 13 14 hydrophobe 5 3 4 12 15 17 rings 6 16 18 19 21 22 23 rings 6 2 8 9 10 12 15 rings 6 5 6 7 8 10 11 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 34 > 0054499300000001 > 80.6803 > 47.501 > 1100329 8 18337953501849326562 11265709 11 18266457607580884850 11578080 2 17822281332624742404 12553582 1 18266746766133041579 12592029 89 18265617761033136721 12644460 14 18339655524336896659 12788726 201 18047475521935329970 13004483 165 17831277433488850090 13009979 54 17774175491111637923 13140716 1 17981602985450745689 133893 2 17683761687929296774 13533116 47 18336266834291320115 13583140 156 18259983786712881959 14223421 5 18191587660631527387 14787075 74 18260561000284244262 15042514 8 17762340210458490818 15375462 189 18189066299637214779 15475509 35 17750256789009133771 16945 1 18129389365468325013 17349148 13 17846486012169678495 17980427 23 17631155416944204673 1813 80 18270680840132971854 18222031 100 18199739263503704167 192875 21 18130212767208419125 19591789 44 17836371823084460535 20567600 347 17902500824608144035 20600515 1 18130787798182410758 20905425 154 18342747290725754108 21421861 104 18408324388714297392 22112679 90 18127987312075482408 2334 1 18270409295183965885 23366157 5 18261671583783587597 23419403 2 17553154945093571817 23559900 14 18410566262958878971 25 1 18194406816597177980 25147074 1 18272942587839884129 3091708 16 9502547393844439880 34934 24 18201158861737191524 3759504 43 17685503434933994884 376196 1 16983492756679383505 404807 78 16024179942682532951 4340502 62 17970071247954391459 474 4 18189059866071448580 484985 159 16018857734940876682 5104073 3 18340782498602768283 5845 1 17693888057198588450 59554788 191 18194396693834015125 6138700 20 18339085982157600836 633830 44 18054795258361416861 7364860 26 18412545448265580998 7471813 234 18268415871943782207 81228 2 17762327020845916354 90316 7 17979071587455069354 > 452.52 6.96 3.9 1.3 6.19 1.78 0.02 -3.07 0.46 -4.52 -0.87 -0.09 -0.28 -1.1 > 999.647 > 242.3 > 2 5 10 $$$$