PC-Compounds ::= { { id { id cid 59915671 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, element { o, o, n, c, c, h, h, h, h }, isotope { { aid 6, value 2 }, { aid 7, value 2 } }, charge { { aid 1, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4 }, aid2 { 5, 5, 4, 8, 9, 5, 6, 7 }, order { single, double, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, conformers { { x { { 6444, 10, -4 }, { 13994, 10, -4 }, { -17876, 10, -4 }, { -801, 10, -3 }, { 5448, 10, -4 }, { -10004, 10, -4 }, { -821, 10, -3 }, { -1821, 10, -3 }, { -27137, 10, -4 } }, y { { 12901, 10, -4 }, { -848, 10, -3 }, { 399, 10, -4 }, { -5122, 10, -4 }, { 303, 10, -4 }, { -1943, 10, -4 }, { -16056, 10, -4 }, { 1054, 10, -3 }, { -2973, 10, -4 } }, z { { 555, 10, -4 }, { -2487, 10, -4 }, { -3915, 10, -4 }, { 5247, 10, -4 }, { 6, 10, -2 }, { 15526, 10, -4 }, { 4847, 10, -4 }, { -291, 10, -3 }, { -1312, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03923D9700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.05.21" }, value fval { 257, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 25425, 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 8430300329979688046", "20096714 4 18337390572995824953", "21015797 1 10228318513590115842", "5943 1 14373700976399452898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fvec { { 8618, 10, -2 }, { 176, 10, -2 }, { 102, 10, -2 }, { 66, 10, -2 }, { 52, 10, -2 }, { 2, 10, -1 }, { -4, 10, -2 }, { -17, 10, -2 }, { 26, 10, -2 }, { -32, 10, -2 }, { -2, 10, -2 }, { 9, 10, -2 }, { -4, 10, -2 }, { 14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 153819, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fval { 561, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "7", "1 -0.9", "2 -0.9", "3 -0.99", "4 0.16", "5 0.91", "8 0.36", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 5 anion" } } }, 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 2, covalent-unit 1, tautomers 1 } } }