PC-Compounds ::= { { id { id cid 6577 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7 }, element { cl, cl, o, c, c, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4 }, aid2 { 4, 5, 5, 5, 6, 7 }, order { single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7 }, conformers { { x { { -22058, 10, -4 }, { 2056, 10, -3 }, { 2811, 10, -4 }, { -6147, 10, -4 }, { 4834, 10, -4 }, { -5391, 10, -4 }, { -5458, 10, -4 } }, y { { -907, 10, -4 }, { -5854, 10, -4 }, { 13779, 10, -4 }, { -8701, 10, -4 }, { 1682, 10, -4 }, { -15005, 10, -4 }, { -14801, 10, -4 } }, z { { -71, 10, -4 }, { -58, 10, -4 }, { 24, 10, -4 }, { 88, 10, -4 }, { 18, 10, -4 }, { -881, 10, -3 }, { 9132, 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 "000019B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37836, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "139733 1 9223228546456011490", "16714656 1 18339364063165687494", "20096714 4 18266742565876078345", "21015797 1 9581502224138718698", "29004967 10 18408326592095732466", "5460574 1 9295289438912875651", "5943 1 8987602573321477248" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 10077, 10, -2 }, { 278, 10, -2 }, { 112, 10, -2 }, { 61, 10, -2 }, { 33, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { -54, 10, -2 }, { 1, 10, -2 }, { -1, 10, -1 }, { 0, 10, 0 }, { 1, 10, -2 }, { -3, 10, -2 }, { 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 { 162358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 711, 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, 4, 5, 2, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.29", "2 -0.21", "3 -0.57", "4 0.35", "5 0.72" } }, { 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 { 1, 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 { "0" } } }, count { heavy-atom 5, 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 } } }