743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 16 9 17 8 9 6 7 10 11 8 12 13 9 14 15 1 1 1 1 2 2 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 -3.6409 3.6535 -2.544 2.5245 0.0014 -1.2696 1.2708 -2.5183 2.5226 0 -0.0013 -1.2852 -1.2935 1.2845 1.2965 -4.4556 4.4607 0.6791 0.666 -1.3093 -1.3058 -0.0858 0.765 0.7591 -0.0865 -0.0818 -0.713 -0.7791 1.372 1.4275 1.3731 1.4182 0.133 0.1088 0.0049 -0.0323 -0.0192 0.0258 -0.0169 0.0169 0.0167 -0.0024 0.0064 -0.918 0.8345 0.9287 -0.8551 0.9239 -0.8581 -0.0058 -0.0411 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000002E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.6299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.564 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410293609728754657 12932764 1 17274812562972650480 14325111 11 18410573989446418434 20201158 50 18411982455299378066 20645477 70 18340201878046588903 23552423 10 18260548973816373423 3248919 1 18410847763546786848 5460574 1 9295289443360739296 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 161.74 6.19 1.11 0.57 0.02 0.26 0 -0.03 0.02 -0.01 0 0 -0.02 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 303.134 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 100.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 6 7 5 13 4 15 14 8 2 3 11 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.65 16 0.5 17 0.5 2 -0.65 3 -0.57 4 -0.57 6 0.06 7 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 8 anion 3 2 4 9 anion 9 0 0 0 0 0 0 0 1 1