5523859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 11 10 15 4 15 35 17 36 6 7 13 14 10 24 25 11 26 27 9 10 11 12 16 28 15 17 29 30 31 32 33 34 18 19 20 21 37 22 38 39 40 41 23 42 23 43 44 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 9 8 12 16 28 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -1.0213 -0.9399 0.9626 2.0994 -3.7546 -2.9322 -2.9671 -0.8377 0.6142 -1.4888 -1.5657 1.0973 -5.091 -4.0664 0.2527 1.5167 2.1967 2.6437 1.2078 3.406 3.4695 2.0336 3.1643 -2.9314 -3.4225 -3.4858 -2.8735 0.6274 -4.9305 -5.6739 -5.7009 -3.1603 -4.6559 -4.6461 0.6339 2.8895 2.8804 0.3508 4.1686 3.8369 3.1694 4.3461 1.7992 3.807 -2.149 1.9811 3.4409 3.3691 -0.3075 0.6195 -1.602 -0.1186 0.0492 0.7929 -1.343 1.4057 -0.6409 0.3828 2.2873 -1.0353 2.1586 -1.4441 -1.6097 1.8186 -2.4369 -2.6025 -3.0161 0.2328 1.6018 -2.234 -2.1779 -0.0275 -1.1425 0.2669 -1.3052 0.659 -0.2737 1.2998 4.2757 3.9841 -1.0287 -1.3003 1.3597 2.7207 1.1449 -2.764 -3.0502 -3.7894 -1.4878 0.9491 0.8153 0.115 0.0024 0.916 -0.2258 -0.2629 -0.6973 0.4973 -0.7335 -0.3308 0.6894 -1.3416 0.55 -0.1207 -0.546 -0.8273 1.1084 -1.3373 -0.2999 1.6361 0.9318 1.9444 0.9581 -0.957 0.7034 -1.7938 1.6504 0.8818 0.0667 -1.8902 -1.9917 -1.1854 1.282 0.2512 -1.8011 1.6986 -0.7012 -1.7853 -2.1645 -0.8513 2.5975 1.3423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0054499300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6803 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 999.647 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 1 0 0 0 0 0 1 34