69363635 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 4 7 7 25 11 6 8 6 9 11 14 12 15 10 16 10 17 18 13 19 20 21 22 23 24 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 1 2 12 15 3 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 1.866 3.837 -4.0027 0.7294 -1.6774 -0.5128 3.0761 0.8067 -1.6001 -0.3581 -2.9725 3.9074 -3.099 -0.5507 2.8657 1.7482 -2.4965 -0.2987 4.1411 4.8567 3.3587 -2.9483 -2.3767 -4.099 4.3857 0.6992 -0.6224 -0.0633 -0.0107 -0.1061 0.6218 0.2928 -1.3712 -1.4666 -2.0992 0.5533 1.5417 2.0308 1.6798 -0.1729 -1.9097 -2.0495 -3.1595 2.0589 1.286 2.2473 2.6369 2.3077 2.2163 -0.1117 -0.4196 -0.5495 -0.388 -0.1824 0.0066 -0.2371 0.2344 0.1159 0.3047 0.3592 -0.0504 0.5011 0.305 -0.4833 1.2053 0.1478 0.5002 0.5873 -0.4364 0.9819 1.1331 -0.5915 1.0777 0.7086 -1.168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042267B300000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.5076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.408 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341894147122560048 11132069 177 18333728048071147284 11543360 7 16701727345615572077 122479 349 18411701014893343920 12346645 44 18410291380846385025 12932764 1 16733254742446944556 13380535 76 18408040710561989555 14144814 61 18261390031344575800 14325111 11 18410856568440785716 14897335 6 18409161117063040867 15219456 202 18271250512237394174 15775835 57 18260264161776693992 16945 1 18337121162603451735 18186145 218 18341614767815596204 20279233 1 18272375308453536878 20281407 28 8790884098856604940 20510252 161 18268997646833872619 20645477 56 18338236076073687000 20645477 70 17418384567156937798 20671657 1 18264765467739171330 20871998 184 18197787810589543239 21524375 3 18409164398528740355 23402539 116 18340758343137015319 23402655 69 18267289960159769005 23500284 214 18412549829048035104 23559900 14 18342460357578397852 2748010 2 18263380147612805631 305870 269 18189334567868857099 3071541 12 18123472674371728499 366044 4 18407758149042754211 53812653 166 18411978087291089128 6333272 397 18408885178241159137 6333449 129 18338796826803288659 69090 78 18272929453107069967 7364860 26 18052820247630634967 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 249.93 6.73 1.94 0.69 2.7 0.2 -0.02 -3.29 0.04 -0.49 -0.34 0.1 -0.01 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 511.772 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 144.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 43 44 8 54 53 32 25 33 16 51 21 41 57 42 11 47 23 50 35 9 52 36 6 12 38 56 30 49 13 17 20 39 14 46 45 1 40 18 48 34 27 5 26 55 29 10 37 24 15 22 4 7 31 2 19 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.15 11 0.42 13 0.06 14 0.15 16 0.15 17 0.15 18 0.15 2 -0.68 25 0.4 3 -0.57 4 0.08 5 0.09 6 -0.15 7 0.56 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 8 9 10 rings 13 1 0 1 0 0 0 0 1 2