20414 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 50 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 3 8 9 4 17 18 5 19 20 6 10 21 11 12 13 7 22 23 14 15 16 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 50 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 6 10 21 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.3719 0.232 2.7382 -1.2413 3.3871 -2.173 -3.7029 1.0699 1.5337 -1.4826 3.7915 2.4855 4.6759 -4.4971 -4.089 -4.0999 0.4287 0.2751 3.4919 2.6199 -1.4812 -1.9783 -1.8707 0.9069 1.8999 0.1758 1.3119 0.9138 2.5611 -2.4837 -1.2385 -0.8828 4.3806 4.4003 2.9195 1.7631 3.085 1.9675 5.3725 4.4481 5.2015 -4.269 -5.5777 -4.2504 -3.7346 -5.1818 -3.7417 -3.8098 -3.6942 -5.1906 1.0747 0.0196 0.411 0.4669 -0.7895 -0.7684 -0.5072 2.1341 1.8247 1.1007 -0.4639 -2.0384 -1.1679 -1.5439 0.9056 -0.658 -0.6578 -0.5686 1.2122 0.0869 1.1998 -1.1629 -1.568 1.6618 2.8425 2.7194 1.1887 2.7241 2.1887 1.4817 0.4025 1.9956 -1.2776 0.4455 -0.324 -2.0415 -2.9448 -2.1683 -0.3227 -1.4659 -2.003 -1.4595 -1.4085 -2.564 1.7276 1.007 1.0827 -1.6442 0.084 -0.5922 -0.3053 -0.2539 -0.72 -0.0501 0.0428 -0.2297 -0.1112 -1.3947 1.0321 1.3224 1.4847 0.0408 -0.7303 -0.927 -0.5726 1.372 0.5772 -1.1796 -0.7619 -1.7657 -0.8272 -1.237 0.4598 -2.37 -1.4996 -1.1553 1.8935 1.0856 1.1525 1.4878 2.1301 1.4597 1.924 1.5292 2.1288 0.8592 0.1962 -0.9144 -0.7719 -1.7602 -0.2529 -1.9955 -0.806 -0.6122 0.0455 -0.5936 -1.5973 1.754 2.0545 1.4763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004FBE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.89 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.3 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18273214205803177919 10922049 32 9583509941288390260 11405975 8 18409167719124146241 11543360 7 14779557810812692235 116883 192 18042965380866760348 11806522 49 18342174483837783750 12507560 40 16988555767728407896 12553582 1 18334017185401512682 12916754 54 18270399516276246815 13296908 3 17531248413276953713 13675066 3 18343016709702449243 13705890 14 17967254217074106776 14251717 144 18408602569577873966 14252887 29 18060704961978466310 15239154 128 9295288348191675047 15848700 24 18334289855911278308 17041 50 17313099778476724805 17834072 14 18059847346729060177 17834072 33 18341618139802669732 17834072 8 18334852780290178757 1798214 20 18335416846444674542 18186145 218 16443341014141041165 18222031 100 18410290298804841854 193927 3 18340220608715315254 200 152 18342175566116807847 20281475 54 18273219715739608397 20339313 130 18186525422802236068 20559304 39 18202570600508042256 20626108 58 18187909703678151146 20645477 70 18187646958953519806 20671657 53 17822010904092783024 20871999 31 17531531988265877556 21250096 35 18341890757992306906 21501925 9 18202559592343273968 221490 88 18042699470645671723 2255824 54 18264495151229511228 22646028 1 18342459266007923223 22646028 28 18341336617059098570 22854114 59 12967131614099674463 231179 274 10303816466763642082 23402539 116 17313101908854064012 23532345 12 18341899588687849029 23559900 14 18340479058240496217 251288 83 17417806270958280698 2838139 119 12902413316624468718 2871803 45 18260830350378452238 312423 11 18336839696717712157 42 15 17917996070174255343 4990 188 15285355124004788546 5104073 3 18411702118958402625 573450 72 17632863036133130051 58051976 100 18408318900415979975 59682541 52 16880160452828595319 6333272 397 11095873887004979372 633830 44 17240478143959165077 7364860 26 18265054807027743708 76465 3 17988354975177976063 94968 8 18335140886707092866 9882013 296 14620788306097360345 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 329.27 9.54 1.96 1.32 3.47 0.25 -0.3 -4.79 0.25 -0.72 0.28 -0.03 0.27 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 615.011 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 3 7 8 4 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 10 hydrophobe 3 1 8 9 hydrophobe 4 5 11 12 13 hydrophobe 4 7 14 15 16 hydrophobe 16 1 0 1 0 0 0 0 1 1