12227269 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 45 46 47 48 49 8 6 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 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 3 5 8 9 4 22 23 6 24 25 7 10 7 26 27 11 28 29 30 31 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 45 46 47 21 48 49 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 10 5 34 12 13 38 1 1 13 12 14 15 42 16 2 1 16 15 43 17 18 44 1 1 18 17 19 20 21 48 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 45 46 47 48 49 -0.8955 2.4055 2.595 1.3443 1.6897 0.98 1.0706 1.575 3.8243 1.7009 0.3956 0.6359 -0.6732 -1.3696 -1.2908 -2.5803 -3.0845 -2.4505 -2.5713 -1.7688 -1.5322 3.422 2.8794 1.5172 0.5111 1.6439 -0.0378 2.1499 0.6837 1.3443 4.4067 4.3775 3.7973 2.6146 0.8232 -0.6645 0.7026 0.7396 -1.8787 -2.0958 -0.6488 -0.6872 -3.1723 -4.0489 -3.6243 -2.1478 -2.0477 -1.3393 -2.185 0.939 0.7247 1.7992 1.9863 -0.5334 0.6807 -0.5474 1.332 0.404 -1.693 -1.7429 -2.4921 -2.3421 -3.6013 -1.1565 -0.899 0.3411 1.5859 2.7843 1.7338 0.6967 1.5124 2.7602 2.7608 2.3399 0.5328 0.7786 2.1177 1.8137 0.5801 -0.1618 1.3247 -0.1731 -1.9355 -1.7913 -1.6343 -2.7267 -3.3542 -3.4882 -3.9284 -4.4165 -0.2976 -1.7331 0.4551 3.0554 2.5532 3.6658 2.7036 -0.186 2.9664 0.4046 -0.7011 -1.5409 -0.141 -2.2315 -1.3482 1.5587 0.9351 0.7358 -1.9804 0.9109 0.2746 -0.1886 0.0796 -0.5368 -0.6703 -0.2377 -1.1511 0.9154 1.9466 -1.3657 -0.2537 -2.2973 -0.9281 -3.093 -2.6288 2.0652 1.1852 2.3167 0.1987 1.1572 1.8657 1.2669 -2.9975 -2.2083 -1.6215 1.5663 -1.1503 0.5632 -0.3239 0.2874 -0.8973 -1.1605 -1.2832 -2.1346 -0.766 1.1578 1.9387 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BA92C500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.8083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18266159656898467640 11370993 70 18193814016726589813 11640471 11 18341896225654622761 128993 33 17903682606498082917 13009979 54 17825657022638074738 13132413 78 18048877390554310462 14713325 29 17254898324703624902 14817 1 11516872491202178553 15775835 57 18340770342906517801 15852999 172 18272366443071384220 16945 1 18266726042905100378 17492 54 15981970605776613801 17980427 23 16624866861570532522 18981168 100 18122662463156143355 20510252 161 17904769125939335762 20600515 1 17259369063030180903 21330990 113 17970618598576011286 23419403 2 15965871414798995370 23557571 272 17843135936945835126 238 59 18117578257423636325 2803657 2 16979564854620550369 35225 105 18128240376059736444 3797600 57 17845349125272217037 5845 1 12253038505894197215 6992083 37 18040426729014250924 81228 2 17762092068865583955 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.3 4.41 3.41 2.13 0.58 1.71 -0.47 -2.14 -0.22 -1.48 0.47 0.14 -0.71 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 870.444 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 21 0 0 0 4 4 0 0 1 1