PC-Compounds ::= { { id { id cid 8117 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7 }, aid2 { 4, 5, 6, 16, 7, 17, 6, 8, 9, 7, 10, 11, 12, 13, 14, 15 }, order { single, single, single, single, 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, 14, 15, 16, 17 }, conformers { { x { { -7, 10, -4 }, { 35668, 10, -4 }, { -35664, 10, -4 }, { 11752, 10, -4 }, { -11748, 10, -4 }, { 23909, 10, -4 }, { -23909, 10, -4 }, { 11923, 10, -4 }, { 11894, 10, -4 }, { -11923, 10, -4 }, { -11894, 10, -4 }, { 23957, 10, -4 }, { 24045, 10, -4 }, { -2396, 10, -3 }, { -24048, 10, -4 }, { 35531, 10, -4 }, { -35526, 10, -4 } }, y { { -3967, 10, -4 }, { 2975, 10, -4 }, { 2978, 10, -4 }, { 4038, 10, -4 }, { 4032, 10, -4 }, { -5028, 10, -4 }, { -5029, 10, -4 }, { 10504, 10, -4 }, { 10516, 10, -4 }, { 105, 10, -2 }, { 10512, 10, -4 }, { -11697, 10, -4 }, { -11322, 10, -4 }, { -11698, 10, -4 }, { -11322, 10, -4 }, { 8216, 10, -4 }, { 8219, 10, -4 } }, z { { 0, 10, 0 }, { -74, 10, -4 }, { 74, 10, -4 }, { 44, 10, -4 }, { -44, 10, -4 }, { 89, 10, -4 }, { -89, 10, -4 }, { -8814, 10, -4 }, { 8893, 10, -4 }, { 8812, 10, -4 }, { -8892, 10, -4 }, { -8596, 10, -4 }, { 9044, 10, -4 }, { 8596, 10, -4 }, { -9044, 10, -4 }, { -8264, 10, -4 }, { 8264, 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 "00001FB500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 84873, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "11062470 55 18410575084668405633", "14325111 11 18410573985151607042", "14390081 3 18411416211090177537", "5460574 1 9295289443334261602" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 12645, 10, -2 }, { 584, 10, -2 }, { 75, 10, -2 }, { 57, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { -17, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 219076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 843, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 11, 18, 15, 1, 19, 3, 13, 2, 10, 9, 5, 14, 17, 16, 8, 12, 7, 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 { "9", "1 -0.56", "16 0.4", "17 0.4", "2 -0.68", "3 -0.68", "4 0.28", "5 0.28", "6 0.28", "7 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 2 donor", "1 3 acceptor", "1 3 donor" } } }, 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 } } }