657946 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 16 16 16 8 7 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 2 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 12 14 14 15 15 16 17 2 7 13 13 16 28 6 9 18 7 11 12 8 10 13 10 14 15 19 20 21 22 23 24 17 25 16 26 17 27 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 27 28 -3.3212 -2.56 -0.1717 4.234 -0.3226 -1.6576 -1.7443 -0.6606 0.8032 0.6901 -1.928 -2.6375 -1.0017 2.0761 1.8582 3.1163 3.2272 -0.1805 -1.2305 -2.9454 -1.8062 -2.4957 -2.4796 -3.6841 2.1741 1.8165 4.1982 5.0143 0.7165 2.5205 3.4611 1.0283 -2.0154 -1.5709 -0.0437 0.7653 -1.2194 0.1649 -2.1418 -2.2058 2.2237 -1.8118 0.8966 0.2918 -1.0599 -3.0055 -1.7314 -1.9198 -3.2316 -1.7896 -3.2889 -2.057 -2.8771 1.9474 -1.5449 0.4522 0.1097 0.6444 -0.885 0.4455 -0.3971 0.0133 0.0332 -0.0271 -0.2495 -0.0186 1.4168 -0.9963 -0.1207 -0.3138 0.2448 0.198 -0.0975 -0.5676 2.1569 1.7573 1.4297 -2.0011 -1.0719 -0.7097 -0.5126 0.513 -0.1417 0.372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A0A1A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.0846 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.66 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341611465180807448 10967382 1 18339361859747250805 11132069 177 18341607114236492440 11578080 2 17058909208547401403 12382932 28 18410859866827911266 12403259 226 17977948977487841956 12553582 1 18050017871585089414 12730499 353 17181372504686656109 13132413 78 18339646770750734413 13140716 1 18410295770245088922 13380535 76 18268427940875840655 14790565 3 16678120002946336105 15309172 13 18050857623880979857 15442244 35 18195242222512875514 15490181 7 17903631878633717765 16945 1 18124024642093670119 18186145 218 17840306614454601460 19591789 44 17979359655385946607 19868273 325 18336825402375396180 20510252 161 18343584057422794147 20525323 117 18410289237525932890 20588541 1 18412827953944992793 20871998 184 18342464742001574263 21041028 32 18048611596740386083 21501502 16 18412258407264696138 21524375 3 17905330628456947939 2334 1 18338519762705139630 23388829 49 18053099807040959957 23402539 116 18340474604596365069 23419403 2 16754584262972056421 23557571 272 18271535281343114926 23559900 14 17840590289541972670 238 59 17181906884226987285 25 1 17764592010298458820 2748010 2 18412550924280532630 34934 24 18335976523632815009 350125 39 17906459831072685648 69090 78 18269833129953213227 7097593 13 17898552195555015242 7364860 26 17689997164409631069 81228 2 18408599271053287001 8809292 202 18337397019889617810 90316 7 18115848794200192856 9709674 26 18270964548745754174 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 350.55 5.36 3.56 0.91 3.67 1.27 0.06 0.53 0.68 -2.05 -0.5 -0.39 -0.17 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 730.26 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.1 10 0.03 13 0.51 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.4 2 -0.14 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.38 4 -0.53 5 -0.87 6 0.51 7 -0.04 8 -0.01 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 6 11 12 hydrophobe 5 1 2 7 8 13 rings 6 5 6 7 8 9 10 rings 6 9 10 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 3