23549492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 7 7 2 5 3 4 14 6 9 10 8 8 11 12 13 1 1 1 1 1 1 1 1 3 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.636 -1.9659 -2.6435 -3.1902 0.1725 1.545 4.0454 2.6727 0.1505 -0.2232 4.7531 4.1681 4.3114 -2.3962 0.2867 0.7967 -0.0607 -1.2266 0.7068 0.2414 -0.6046 -0.1398 1.8005 0.2974 0.2255 -1.0545 -1.356 -1.7775 -0.6726 -0.3805 0.5742 -0.0913 0.4173 0.2214 -0.1311 0.0625 0.4794 1.3529 -0.0455 -1.1209 0.6185 0.0127 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0167563400000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -3.7962 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 8790885181336069490 12932764 1 17604140450424772896 14325111 11 18334012766154205336 14390081 3 8935003672104593463 20211469 26 18131063870659800071 21293036 1 14418138434541593889 22485316 2 18410569578768343026 5460574 1 15697710446333095308 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 141.16 6.46 0.93 0.7 1.12 0.14 0 2.46 -0.02 -0.46 0 -0.06 -0.04 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 246.528 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 92.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 15 23 16 11 21 1 20 6 22 7 17 8 5 12 13 14 10 9 19 18 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.28 14 0.4 4 -0.4 5 0.48 6 -0.2 7 0.2 8 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 7 hydrophobe 8 0 0 0 0 0 0 0 1 1