9149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 2 3 5 4 8 6 9 7 14 15 10 11 7 16 17 12 18 13 19 12 20 13 21 22 23 1 1 2 1 2 1 2 1 1 1 1 1 2 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 0.0113 -0.3169 -0.9942 -1.762 1.3725 -2.409 -2.7554 0.6991 -0.6451 2.3713 1.6972 2.0359 0.6953 -1.9401 -1.9404 -3.1672 -3.8092 0.4508 -1.4105 3.4232 2.7367 2.8193 0.9612 -0.0028 -1.3759 0.9878 -1.8231 0.3869 0.5977 -0.6965 -2.3402 2.3434 -0.599 1.7521 -1.9523 2.7218 -2.4406 -2.4416 1.3731 -0.9607 -3.3985 3.1159 -0.3205 2.0735 -2.7048 3.7751 0 0 0.0001 -0.0005 0 0.0003 0 0.0001 0.0001 0.0001 -0.0002 0.0002 -0.0001 -0.8889 0.8873 0.0007 0.0001 0.0001 0.0002 0.0001 -0.0003 0.0003 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000023BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.0453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.296 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338517542206989031 12423570 1 12468621859465421361 12524768 44 18409165549600951315 13140716 1 18410855507378083786 13380535 76 17690837182645106602 16945 1 18338517430522047559 193761 8 18338516339642831717 22802520 49 17194046591961477638 2334 1 18194401323296758118 23552423 10 18337391668233545543 23559900 14 16398590525909256342 241688 4 18194683670157111472 2748010 2 18266177408003505388 2897 32 17977948208810080237 528886 8 17042603687130035417 54173680 148 17689156712234947395 66348 1 18411139121259063371 7364860 26 18270402818351638824 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 267.53 3.19 3.14 0.62 0.9 0.78 0 -0.86 0 -0.76 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 604.043 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 129.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 10 -0.15 11 -0.15 12 -0.15 13 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.14 20 0.15 21 0.15 22 0.15 23 0.15 3 0.03 4 0.28 6 -0.18 7 -0.29 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 6 1 2 3 4 6 7 rings 6 1 2 5 8 10 12 rings 6 1 3 5 9 11 13 rings 13 0 0 0 0 0 0 0 1 1