31272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 5 7 7 4 5 9 10 6 11 12 13 14 15 16 17 8 18 19 20 1 1 2 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 -0.8761 -2.3517 1.5164 2.7446 0.2246 4.0321 -2.1164 -3.1735 1.5329 1.5313 2.7136 2.743 0.1827 0.1728 4.0796 4.1103 4.8988 -3.0745 -3.087 -4.1609 0.5065 -1.271 0.4127 -0.4929 -0.3921 0.3148 -0.0703 0.9921 1.0652 1.0833 -1.1525 -1.1334 -1.0232 -1.0293 0.9408 0.9646 -0.3536 1.6108 1.6029 0.5215 0.0055 -0.0086 0.0198 0.0086 0.0096 -0.0247 -0.0038 -0.0065 0.9019 -0.8487 -0.8665 0.8981 -0.886 0.9002 -0.9215 0.8528 -0.0309 -0.9018 0.8957 -0.0155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A2800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.7688 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18413388722286986824 12932764 1 17313093155536654212 14325111 11 18410573989784119490 14390081 3 18343016679442622801 3248919 1 17275111617250373738 5460574 1 9295289443524146186 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.9 6.66 0.99 0.59 3 0.1 0 -0.91 0.05 -0.6 0 0.04 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 273.179 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 27 26 21 3 25 36 23 29 15 4 16 11 12 28 18 34 13 31 32 2 35 20 14 19 30 33 24 22 9 8 7 6 5 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.43 2 -0.57 5 0.28 7 0.66 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 1 2 acceptor 1 6 hydrophobe 8 0 0 0 0 0 0 0 1 1