12284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 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 8 8 9 19 10 20 9 10 6 7 8 11 9 12 13 10 14 15 16 17 18 1 1 1 1 2 2 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 0.9636 -2.5363 2.8087 -2.2945 0.1734 0.9235 -0.9011 1.1445 1.6771 -1.9588 -0.3287 0.2438 1.6533 -0.4292 -1.4177 1.9181 1.6374 0.6123 1.463 -3.2334 1.9164 0.9813 0.602 -0.0137 -1.2786 -0.1819 -0.7352 -2.1833 0.7963 0.0966 -1.9053 0.3838 -0.6357 -0.1243 -1.565 -2.5785 -1.6496 -3.0369 2.5383 1.5127 -0.1283 -0.8778 -0.28 1.1473 0.2412 1.0164 -0.7165 -0.5242 0.1455 -0.0236 0.9908 1.6639 1.6991 -1.495 -1.213 0.1424 -1.3432 -0.9578 -0.6994 -0.4372 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002FFC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 10.0451 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.64 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 17968663696766078151 15775835 57 18335980981777414693 21028194 46 18337389460435654642 21040471 1 18268981154333580858 23235685 24 18413389864579489201 5084963 1 18129095800195268023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 182.32 3.32 1.83 0.96 0.9 0.44 0.15 -1.13 -0.24 -0.91 -0.37 0.29 0.04 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 345.53 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 112 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 17 18 13 6 21 20 10 22 9 4 19 7 16 8 11 2 12 3 15 14 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.65 10 0.66 19 0.5 2 -0.65 20 0.5 3 -0.57 4 -0.57 6 0.06 7 0.06 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 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 1 3 9 anion 3 2 4 10 anion 10 0 0 0 0 0 0 0 1 1