62322 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 14 8 8 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 5 6 7 10 11 12 13 14 15 8 16 17 9 18 19 20 21 22 23 24 25 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 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 -0.0002 1.268 -1.2809 0.5502 -0.536 1.8706 -1.8627 2.9787 -2.9878 -0.2608 0.8347 1.4099 0.2851 -0.833 -1.3847 2.2965 1.1297 -2.2672 -1.1141 3.4665 2.5835 3.7312 -3.4601 -2.6135 -3.7486 -0.9669 0.0079 -0.0066 -2.0813 -2.0945 0.9086 0.9181 1.6624 1.6524 -2.7541 -1.4857 -2.687 -2.7546 -1.5061 -2.7134 0.3607 1.6251 0.3927 1.6451 2.3663 2.2167 0.9683 2.3742 2.1837 0.948 0.0007 0.5097 -0.5041 -1.4151 1.4118 -0.4084 0.4036 0.2957 -0.294 -1.7092 -2.2873 -1.1143 1.7064 2.2846 1.1067 -1.2578 -0.7837 1.2774 0.7419 -0.3844 1.1533 0.6846 0.3783 -1.1754 -0.6463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F37200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.2588 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 10149128 76 18410572864181220405 14817 1 10837641319037784646 170605 34 18339358561592234061 19837323 101 18270965781232179556 20653085 51 18272376394700487016 20653091 64 17907860600480712571 21028194 46 18411425020078690056 21040471 1 18333736831368847384 21524375 3 18410845568818810400 23211744 41 18408327665948124731 23418878 81 17703514285441404734 23552449 11 17831010231141657075 3250762 1 18338537277545557423 5084963 1 18263622048491409774 68250623 7 18410847763547501414 76951 1 17610642820346963930 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 191.69 3.64 2.55 1.18 0.03 0.65 0 -3.91 -0.01 -0.01 0.01 -0.01 0.83 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 327.249 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 129.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 5 6 7 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 0.76 2 -0.58 3 -0.58 4 -0.08 5 -0.08 6 0.28 7 0.28 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 0 9 0 0 0 0 0 0 0 1 1