4643300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 8 8 8 8 8 8 6 6 6 1 1 1 1 1 5 -1 6 -1 1 1 1 1 2 3 3 4 8 8 8 9 10 10 2 5 6 7 8 10 15 9 9 11 12 10 13 14 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.2688 -0.6901 4.0978 1.8347 -3.0614 -2.4153 -2.4143 0.3337 1.6985 2.8852 0.2471 0.2473 2.8521 2.8478 4.1499 -0.0496 0.4486 -0.0845 1.3565 1.2541 -0.853 -0.8746 -0.5236 0.1339 -0.8078 -1.1369 -1.1517 -1.417 -1.4547 0.3889 0 -0.0037 0.0033 -0.0012 -0.0114 1.289 -1.2754 0.005 -0.0002 -0.0055 0.9064 -0.8862 -0.9126 0.8753 0.8512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0046D9E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.2676 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.573 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18130504158884755976 12932741 1 17604142730883270669 12932764 1 18131355253635445512 14325111 11 18410855468987128228 3248919 1 18040992977154408852 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 174.43 6.13 1.1 0.84 2.65 0.21 0.01 -0.09 0 -0.23 -0.01 -0.67 -0.25 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 316.286 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 111.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 13 10 20 18 5 16 3 11 8 19 15 4 17 2 14 6 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 1.37 10 0.34 15 0.4 2 -0.55 3 -0.68 4 -0.57 5 -1.03 6 -1.03 7 -1.03 8 0.34 9 0.45 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 7 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 5 6 7 anion 10 0 0 0 0 0 0 0 1 4