24766551 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 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 3 6 7 6 9 10 4 12 13 5 14 15 8 16 17 18 9 19 20 21 22 23 11 24 25 26 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 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 -0.1701 1.7588 -1.4768 -2.6538 -2.4598 0.7432 0.2686 -3.6069 1.4902 2.901 3.2055 -1.6089 -1.3882 -3.5801 -2.7512 -2.3835 -1.5309 0.6517 -0.3596 -3.6836 -4.5601 -3.4498 2.207 3.6083 4.1426 2.5516 0.8301 0.0669 0.9893 0.4507 -1.0258 -0.1116 1.6233 -1.556 1.14 -0.6844 -1.7225 2.0559 0.4614 0.5858 1.0317 -1.6163 -1.1742 -0.8692 2.43 -1.0089 -1.4624 -2.6142 1.4248 -0.3889 -2.2514 -2.0713 -0.3969 0.1963 -1.1312 -0.3149 0.0293 -0.6546 0.6359 0.8747 1.0115 0.2692 -0.5192 -1.3432 -2.0874 -0.885 0.6099 -0.891 0.5899 -1.417 0.9606 1.8198 0.3447 1.1065 1.7594 1.0394 -0.3791 -1.3088 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179E85700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.3017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 22 18059569226037080288 11769659 78 18114176398290678146 12006461 19 18336273439397172315 12897270 3 11530474532675500751 12932764 1 17774156932758333717 14128692 85 18113345197401138628 14252887 29 17898296249768595907 14390081 3 10303818695999296679 15775835 57 13038917624597480263 17357990 137 15266789947674524009 17841504 4 18202279242764091529 19766037 51 17386867147671918963 20201158 50 18340481162642544087 20281407 28 18335141977111684963 20645477 70 18341599460847598239 20711983 138 18342453695298183745 20715346 28 18338501032532252741 20871999 31 17530683195522836671 21028194 46 8934709028826718606 21061003 4 17989207010257250318 230 275 12823034048353781491 23402539 116 15140961700054064366 449060 23 17894630396239066587 8030462 33 14851874855509369701 8050 44 9511466610736677467 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 216.41 5.56 1.8 1.03 1.26 0.23 0 3.88 0.6 -0.06 0.22 0.19 -0.14 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 426.83 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 132.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 26 27 10 19 22 15 28 30 18 8 12 16 29 13 5 7 14 9 21 24 17 25 11 2 4 23 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.76 10 0.23 11 -0.3 18 0.15 19 0.15 2 -0.63 23 0.15 24 0.15 25 0.15 26 0.15 3 0.51 6 0.65 7 0.2 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 8 hydrophobe 3 1 2 6 cation 5 1 2 6 7 9 rings 11 0 0 0 0 0 0 0 1 1