PC-Compounds ::= { { id { id cid 999 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 10, 18, 10, 4, 5, 6, 10, 11, 12, 7, 13, 8, 14, 9, 15, 9, 16, 17 }, order { single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 35314, 10, -4 }, { 1961, 10, -3 }, { -1699, 10, -4 }, { 12511, 10, -4 }, { -8312, 10, -4 }, { -8375, 10, -4 }, { -21602, 10, -4 }, { -21665, 10, -4 }, { -28278, 10, -4 }, { 22494, 10, -4 }, { 14421, 10, -4 }, { 14443, 10, -4 }, { -3217, 10, -4 }, { -3329, 10, -4 }, { -26751, 10, -4 }, { -26863, 10, -4 }, { -38624, 10, -4 }, { 41773, 10, -4 } }, y { { 473, 10, -4 }, { -884, 10, -4 }, { 141, 10, -4 }, { 238, 10, -4 }, { 1217, 10, -3 }, { -11978, 10, -4 }, { 1208, 10, -3 }, { -1207, 10, -3 }, { -4, 10, -3 }, { -13, 10, -3 }, { -8398, 10, -4 }, { 9248, 10, -4 }, { 2168, 10, -3 }, { -2142, 10, -3 }, { 21445, 10, -4 }, { -21506, 10, -4 }, { -111, 10, -4 }, { 23, 10, -3 } }, z { { 2492, 10, -4 }, { -13846, 10, -4 }, { 4888, 10, -4 }, { 9422, 10, -4 }, { 2412, 10, -4 }, { 3128, 10, -4 }, { -1823, 10, -4 }, { -1109, 10, -4 }, { -3584, 10, -4 }, { -1981, 10, -4 }, { 15906, 10, -4 }, { 1537, 10, -3 }, { 3727, 10, -4 }, { 5004, 10, -4 }, { -3756, 10, -4 }, { -2485, 10, -4 }, { -6885, 10, -4 }, { -4888, 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 "000003E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 188681, 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 { 20356, 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 { "12716758 59 18341052912920462875", "12897270 3 18412826893156402078", "13024252 1 17530966895276665139", "15310529 11 15626223489870712097", "15775835 57 17895193264160932332", "16945 1 18410004442855760297", "20201158 50 17775566433566179062", "20653085 51 16153425056150609591", "21040471 1 18266166237215672201", "21293036 1 18409439302558740813", "23402539 116 18342161255001019164", "23552423 10 18116147951345679713", "2748010 2 17977088378317515195", "29004967 10 16558750122056971106", "369184 2 18411699880789706851", "5084963 1 17167857582133643259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 45, 10, -1 }, { 122, 10, -2 }, { 9, 10, -1 }, { 241, 10, -2 }, { 1, 10, -2 }, { -12, 10, -2 }, { 2, 10, -2 }, { -66, 10, -2 }, { -88, 10, -2 }, { 4, 10, -2 }, { 38, 10, -2 }, { -1, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 400324, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 111, 10, 0 } } } } }, 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, 7, 6, 5, 3, 8, 4, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "10 0.66", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.5", "2 -0.57", "3 -0.14", "4 0.2", "5 -0.15", "6 -0.15", "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 { 2, 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 { "4", "1 1 acceptor", "1 2 acceptor", "3 1 2 10 anion", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 10, 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 } } }