PC-Compounds ::= { { id { id cid 33184 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 }, element { o, n, n, c, c, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 }, order { single, double, 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 }, conformers { { x { { 16966, 10, -4 }, { 478, 10, -3 }, { -5608, 10, -4 }, { 1963, 10, -4 }, { -18101, 10, -4 }, { -2983, 10, -4 }, { -2978, 10, -4 }, { 11683, 10, -4 }, { -1976, 10, -3 }, { -26238, 10, -4 }, { -19758, 10, -4 } }, y { { 45, 10, -2 }, { 714, 10, -4 }, { 8076, 10, -4 }, { -13707, 10, -4 }, { 417, 10, -4 }, { -16892, 10, -4 }, { -16889, 10, -4 }, { -18811, 10, -4 }, { -5398, 10, -4 }, { 7784, 10, -4 }, { -5397, 10, -4 } }, z { { 2, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -92, 10, -2 }, { 9203, 10, -4 }, { -2, 10, -4 }, { -9124, 10, -4 }, { 3, 10, -4 }, { 9128, 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 "000081A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 209602, 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 { 5074, 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 9220363219106723363", "16714656 1 18336836401934353876", "20096714 4 18411700993207504312", "21015797 1 9006469724523199851", "5943 1 9501544351297855334" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 8707, 10, -2 }, { 192, 10, -2 }, { 115, 10, -2 }, { 56, 10, -2 }, { 31, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -33, 10, -2 }, { 0, 10, 0 }, { -15, 10, -2 }, { 0, 10, 0 }, { 4, 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 { 150606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 597, 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 { "5", "1 -0.63", "2 0.74", "3 -0.45", "4 0.1", "5 0.25" } }, { 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 { "1", "1 1 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 0, covalent-unit 1, tautomers 1 } } }