PC-Compounds ::= { { id { id cid 9161 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12 }, aid2 { 2, 3, 4, 5, 7, 6, 8, 9, 10, 6, 13, 14, 11, 15, 12, 16, 11, 17, 12, 18, 19, 20 }, order { single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, conformers { { x { { 0, 10, 0 }, { 11183, 10, -4 }, { -11183, 10, -4 }, { 1, 10, -4 }, { 6728, 10, -4 }, { -6729, 10, -4 }, { 23658, 10, -4 }, { -23658, 10, -4 }, { 12696, 10, -4 }, { -12696, 10, -4 }, { 24361, 10, -4 }, { -2436, 10, -3 }, { 13249, 10, -4 }, { -13251, 10, -4 }, { 32742, 10, -4 }, { -32742, 10, -4 }, { 13605, 10, -4 }, { -13604, 10, -4 }, { 34093, 10, -4 }, { -34092, 10, -4 } }, y { { -1247, 10, -4 }, { -9148, 10, -4 }, { -9147, 10, -4 }, { 12694, 10, -4 }, { -23016, 10, -4 }, { -23016, 10, -4 }, { -3203, 10, -4 }, { -3203, 10, -4 }, { 18797, 10, -4 }, { 18797, 10, -4 }, { 10846, 10, -4 }, { 10847, 10, -4 }, { -3159, 10, -3 }, { -3159, 10, -3 }, { -9135, 10, -4 }, { -9135, 10, -4 }, { 29627, 10, -4 }, { 29627, 10, -4 }, { 15696, 10, -4 }, { 15697, 10, -4 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000023C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 475857, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15451, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10967382 1 18410573950891959045", "12423570 1 17462018556623453164", "12524768 44 18125166175781567030", "16945 1 18410855460128181286", "193761 8 18410855460133852295", "21040471 1 18338799017320921184", "2334 1 17906171007306243525", "23463225 33 18190457160856714058", "23552423 10 18120377549234159839", "23559900 14 18271257041347047638", "241688 4 16897646784211429810", "2748010 2 18410014363808272845", "2897 32 18410012108955860068", "5084963 1 18131070437084377963", "528886 8 18411132545706422313", "66348 1 18410013204156572793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24695, 10, -2 }, { 309, 10, -2 }, { 258, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 68, 10, -2 }, { 0, 10, 0 }, { -91, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 573153, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1208, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.03", "20 0.15", "3 0.03", "5 -0.18", "6 -0.18", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "3", "5 1 2 3 5 6 rings", "6 1 2 4 7 9 11 rings", "6 1 3 4 8 10 12 rings" } } }, count { heavy-atom 12, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }