91655 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 17 17 17 17 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 13 13 6 7 8 9 10 11 12 13 16 14 17 18 15 19 20 21 22 23 24 25 26 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 1 7 13 16 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 1.0829 2.5454 3.205 4.252 -1.0554 -0.9978 0.4649 -1.8709 -1.5259 1.5653 -1.7825 -2.8949 2.8193 -2.6939 -3.1136 1.7481 -2.0757 -0.7512 -3.5118 -3.1739 -2.6472 -2.4128 -3.7301 -4.1619 -2.4916 -2.8243 -2.0339 0.5056 1.671 -0.9453 -0.544 -0.0094 0.393 1.3186 -1.0896 -0.5092 1.9174 -1.4562 0.1248 3.1253 -2.468 -0.7429 1.1947 2.2308 -0.5702 -1.8928 3.6147 3.8491 2.8329 -2.7755 -3.3548 -2.0482 0.3744 1.9295 -0.638 0.0593 -2.7923 -0.9219 -0.3369 -0.5731 0.172 -0.4331 0.7092 0.198 0.1972 0.7532 1.3026 -1.4868 1.476 0.897 0.3734 -0.7655 1.73 -0.0189 0.5535 1.3494 1.1417 2.2717 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001660700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.2965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 17974857477493237963 12932764 1 17489019465904439190 13380535 21 18193001421915107078 13764800 53 18272368650816631729 14178342 30 18262507101157412866 14787075 74 17393893185533489906 15295992 7 17703220720195033536 15775835 57 17842833326566923088 15852999 172 17463929597911062806 15906896 17 18272082739460178469 16945 1 18057026120478006998 17844478 74 18272654601017201058 20082192 1 17750216033325482350 20510252 161 18263363744910682098 20511035 2 18057882433534709974 20645476 183 18194681471297814841 21524375 3 17842270363944910093 22959321 28 18201159969865244388 23419403 2 16389819235736755958 23598288 3 18273216395629727220 298252 57 16985447349356347677 3248919 1 18263906831083419012 45790113 50 18338521936280384094 81228 2 18336272275639876345 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 306.26 6.32 2.86 1.85 3.6 1.32 -1.01 -0.28 1.71 -2.97 1.16 -0.59 -0.34 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 515.747 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 209.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 15 7 6 14 12 13 8 3 10 5 2 9 4 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 10 0.57 11 0.28 12 0.28 13 0.87 2 -0.29 3 -0.29 4 -0.29 5 -0.68 6 1.49 7 -0.55 8 -0.55 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 15 1 0 1 0 0 0 0 1 1