PC-Compounds ::= { { id { id cid 4670858 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 }, element { o, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4 }, aid2 { 2, 12, 13, 3, 4, 5, 6, 7, 8, 9, 10, 11 }, order { single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 }, conformers { { x { { -429, 10, -4 }, { 13, 10, -4 }, { 12799, 10, -4 }, { -12383, 10, -4 }, { -19, 10, -4 }, { 13411, 10, -4 }, { 13298, 10, -4 }, { 21648, 10, -4 }, { -21513, 10, -4 }, { -12443, 10, -4 }, { -12855, 10, -4 }, { -173, 10, -4 }, { 6638, 10, -4 } }, y { { 13483, 10, -4 }, { 274, 10, -4 }, { -6535, 10, -4 }, { -7222, 10, -4 }, { 741, 10, -4 }, { -16762, 10, -4 }, { -7003, 10, -4 }, { -1083, 10, -4 }, { -225, 10, -3 }, { -17462, 10, -4 }, { -7735, 10, -4 }, { 13884, 10, -4 }, { 19137, 10, -4 } }, z { { -1251, 10, -4 }, { 3563, 10, -4 }, { -116, 10, -3 }, { -1152, 10, -4 }, { 14512, 10, -4 }, { 2707, 10, -4 }, { -12099, 10, -4 }, { 231, 10, -3 }, { 231, 10, -3 }, { 2729, 10, -4 }, { -1209, 10, -3 }, { -11158, 10, -4 }, { 28, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0047458A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 8123, 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 { 15223, 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 { "139733 1 8790887380116874826", "20096714 4 17400639823320402569", "21015797 1 9870589119774686450", "5943 1 13000675965574086674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 7645, 10, -2 }, { 145, 10, -2 }, { 119, 10, -2 }, { 64, 10, -2 }, { 2, 10, -2 }, { 37, 10, -2 }, { 2, 10, -2 }, { -54, 10, -2 }, { -9, 10, -2 }, { -1, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 }, { -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 { 125052, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 542, 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 { "4", "1 -0.42", "12 0.57", "13 0.57", "2 0.28" } }, { 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", "1 1 acceptor", "1 1 donor", "3 2 3 4 hydrophobe" } } }, count { heavy-atom 4, 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 } } }