753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 4 12 5 13 6 14 5 6 7 8 9 10 11 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 0.0235 2.3988 -2.4131 0.0001 1.2544 -1.2637 -0.0033 1.3076 1.3018 -1.307 -1.31 0.0214 2.3408 -3.1917 -1.3493 -0.0044 -0.0097 -0.0124 0.698 0.6778 -0.0966 0.7187 1.7246 1.7136 0.667 -1.3033 -0.9155 0.4634 0.2499 -0.2369 -0.2384 -0.2555 0.2362 0.2447 -1.3473 1.3298 -0.1387 -0.1066 1.3389 1.2213 0.0984 0.1016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000002F100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 7.8462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18261115187881759708 20096714 4 18411981373004497288 21040471 1 18409165532368289128 5460574 1 8358261440540177956 5943 1 11340980957501139630 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 105.87 2.79 1 0.62 0.04 0.22 0.01 -0.26 -0.27 -0.01 0.12 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 185.175 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 70 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 9 3 8 5 2 7 6 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 9 1 -0.68 12 0.4 13 0.4 14 0.4 2 -0.68 3 -0.68 4 0.28 5 0.28 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 6 0 0 0 0 0 0 0 1 1