11732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 3 18 3 4 5 7 6 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 6 8 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.8084 0.6842 -0.7067 0.8954 1.7965 -1.861 0.7696 -0.8045 0.7734 0.1959 1.9054 1.6684 2.778 1.8074 -2.8147 -1.7823 -1.9142 -1.6734 -1.0989 0.2941 -0.3716 1.314 -0.7614 0.6238 0.8217 -1.087 0.8617 2.1512 1.736 -1.5017 -0.2942 -1.2901 0.0874 1.2804 1.2334 -1.5433 -0.8644 0.4225 0.3613 -0.6982 0.3669 0.4119 1.3811 1.1861 -1.6879 -0.6147 -0.6481 1.1636 0.5024 -0.592 0.4721 1.2834 -0.496 -0.8705 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002DD400000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.7022 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 11023812994648354890 16714656 1 18194124010454671606 20096714 4 18262812876705733865 21040471 1 17917439691715839449 24536 1 17969775474319116393 29004967 10 17749676194712335496 5943 1 18339629148446826844 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 2.16 1.26 0.88 0.23 0.28 0.11 -0.08 -0.33 -0.27 0.26 0.07 -0.06 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 204.726 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 5 3 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 18 0.4 3 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 1 donor 3 2 4 5 hydrophobe 6 1 0 1 0 0 0 0 1 1