PC-Compounds ::= { { id { id cid 6421 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8 }, element { cl, cl, cl, o, o, c, c, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6 }, aid2 { 6, 6, 6, 7, 8, 7, 7 }, order { single, single, single, single, single, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8 }, conformers { { x { { 12231, 10, -4 }, { 11448, 10, -4 }, { 10876, 10, -4 }, { -14986, 10, -4 }, { -16008, 10, -4 }, { 5762, 10, -4 }, { -9324, 10, -4 }, { -24784, 10, -4 } }, y { { -16658, 10, -4 }, { 8235, 10, -4 }, { 8956, 10, -4 }, { 11525, 10, -4 }, { -11096, 10, -4 }, { -121, 10, -4 }, { -842, 10, -4 }, { 11053, 10, -4 } }, z { { 361, 10, -4 }, { -14563, 10, -4 }, { 14458, 10, -4 }, { -292, 10, -4 }, { 18, 10, -4 }, { 76, 10, -4 }, { -58, 10, -4 }, { -387, 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 "0000191500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 93639, 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 { 15283, 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 { "137420 1 9306647462905332862", "21040471 1 18338234860603125933", "24536 1 18113050554096902647", "29004967 10 17244449407716855914", "5084963 1 17128433622220799512", "5943 1 11773545694231406346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13793, 10, -2 }, { 192, 10, -2 }, { 157, 10, -2 }, { 129, 10, -2 }, { 65, 10, -2 }, { 51, 10, -2 }, { -2, 10, -2 }, { 11, 10, -2 }, { -4, 10, -2 }, { -29, 10, -2 }, { 5, 10, -2 }, { -7, 10, -1 }, { -6, 10, -1 }, { 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 { 235443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 933, 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 { "8", "1 -0.29", "2 -0.29", "3 -0.29", "4 -0.65", "5 -0.57", "6 0.93", "7 0.66", "8 0.5" } }, { 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 { "3", "1 4 acceptor", "1 5 acceptor", "3 4 5 7 anion" } } }, 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 1 } } }