PC-Compounds ::= { { id { id cid 13543 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { o, o, n, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7 }, aid2 { 4, 12, 5, 4, 5, 10, 8, 9, 6, 7, 11, 13, 14 }, order { single, single, double, single, single, single, single, single, 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 }, conformers { { x { { -26425, 10, -4 }, { 4179, 10, -4 }, { -6864, 10, -4 }, { -20138, 10, -4 }, { 4227, 10, -4 }, { 16642, 10, -4 }, { 28378, 10, -4 }, { -19643, 10, -4 }, { -25905, 10, -4 }, { -5882, 10, -4 }, { 16082, 10, -4 }, { -25234, 10, -4 }, { 37393, 10, -4 }, { 29374, 10, -4 } }, y { { 784, 10, -4 }, { 13526, 10, -4 }, { -6895, 10, -4 }, { -1658, 10, -4 }, { 1269, 10, -4 }, { -6607, 10, -4 }, { -42, 10, -3 }, { 7694, 10, -4 }, { -9075, 10, -4 }, { -16979, 10, -4 }, { -17433, 10, -4 }, { -7244, 10, -4 }, { -6235, 10, -4 }, { 10374, 10, -4 } }, z { { 7407, 10, -4 }, { -1791, 10, -4 }, { -2745, 10, -4 }, { -5056, 10, -4 }, { -1304, 10, -4 }, { 933, 10, -4 }, { 2556, 10, -4 }, { -10699, 10, -4 }, { -10644, 10, -4 }, { -2009, 10, -4 }, { 1236, 10, -4 }, { 1276, 10, -3 }, { 4184, 10, -4 }, { 2324, 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 "000034E700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 58292, 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 { 25415, 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 { "12897270 3 9439403510502891587", "14390081 3 15626218017987529091", "16714656 1 18412822465192878038", "20096714 4 18269558402206652861", "29004967 10 18113618975822782922", "5460574 1 9439404644205459078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12734, 10, -2 }, { 388, 10, -2 }, { 92, 10, -2 }, { 7, 10, -1 }, { 12, 10, -2 }, { 2, 10, -1 }, { -3, 10, -2 }, { -29, 10, -2 }, { -64, 10, -2 }, { -15, 10, -2 }, { 6, 10, -2 }, { 22, 10, -2 }, { -1, 10, -2 }, { -8, 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 { 232779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 807, 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 "2012.02.08" }, value ivec { 3, 13, 12, 1, 11, 7, 4, 10, 6, 2, 8, 5, 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 { "12", "1 -0.68", "10 0.37", "11 0.15", "12 0.4", "13 0.15", "14 0.15", "2 -0.57", "3 -0.73", "4 0.58", "5 0.62", "6 -0.14", "7 -0.3" } }, { 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 { 3, 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 { "5", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 7 hydrophobe" } } }, count { heavy-atom 7, 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 2 } } }