1983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 11 11 11 9 20 10 4 10 14 5 6 7 12 8 13 9 15 9 16 11 17 18 19 1 1 2 1 1 1 2 1 1 1 2 1 2 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 3.8509 -2.5999 -1.5705 -0.2066 0.2205 0.7298 1.5841 2.0933 2.5204 -2.6485 -3.9735 -0.4436 0.4113 -1.801 1.9053 2.818 -4.0655 -4.7904 -4.0445 3.965 0.4516 1.4041 -0.7171 -0.4231 0.9047 -1.457 1.1986 -1.1629 0.1648 0.1782 -0.542 1.7577 -2.4963 -1.7086 2.237 -1.9726 -1.1463 0.1844 -1.1886 1.4176 0.0012 -0.0018 0.0001 -0.0002 0.0004 -0.0007 0.0002 -0.0007 -0.0003 0.0009 0.001 0.0012 -0.001 0.0001 0.0009 -0.0008 -0.9058 0.0288 0.8802 0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000007BF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.3225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18113338621837817764 11062470 55 18411419518204251026 12032990 46 18411707547554542334 12932764 1 17203596078260793835 13380535 76 18408886260652285810 14144814 61 18411136913877994947 14325111 11 18410856538196653569 15775835 57 18272936041829235069 16945 1 18410575114838704230 17844478 74 18113625564592914661 20201158 50 18335140894964588331 20645477 70 18339636729639669727 20871998 22 17982735177796030006 21040471 1 18338799051918016902 23235685 24 18409442613778059272 23402539 116 18337099151254697655 23402655 69 18341040836126580581 2748010 2 18194397788770795348 3248919 1 16877955914211802171 528886 8 18411414033747415386 53812653 166 18343296011552328384 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 209.66 5.89 1.4 0.59 2.62 0.02 0 -0.3 0 -0.18 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 432.756 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 120.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.53 10 0.57 11 0.06 12 0.15 13 0.15 14 0.37 15 0.15 16 0.15 2 -0.57 20 0.45 3 -0.55 4 0.12 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.08 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 4 1 1 donor 1 2 acceptor 1 3 donor 6 4 5 6 7 8 9 rings 11 0 0 0 0 0 0 0 1 4