PC-Compounds ::= { { id { id cid 24555 }, atoms { aid { 1, 2, 3, 4, 5 }, element { s, f, f, f, f } }, bonds { aid1 { 1, 1, 1, 1 }, aid2 { 2, 3, 4, 5 }, order { single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5 }, conformers { { x { { 0, 10, 0 }, { 4879, 10, -4 }, { -7257, 10, -4 }, { -1004, 10, -3 }, { 12419, 10, -4 } }, y { { 0, 10, 0 }, { 8819, 10, -4 }, { -12889, 10, -4 }, { 8331, 10, -4 }, { -4261, 10, -4 } }, z { { 0, 10, 0 }, { 12125, 10, -4 }, { 546, 10, -3 }, { -8855, 10, -4 }, { -8731, 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 "00005FEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 47656, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 0, 10, 0 } }, { 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 10294441102991415655", "21015797 1 8709013002663231494", "5943 1 15170488444171321350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7765, 10, -2 }, { 11, 10, -1 }, { 11, 10, -1 }, { 11, 10, -1 }, { 7, 10, -2 }, { 23, 10, -2 }, { 2, 10, -1 }, { -25, 10, -2 }, { -2, 10, -2 }, { 33, 10, -2 }, { -18, 10, -2 }, { -4, 10, -1 }, { 2, 10, -2 }, { -27, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 123657, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 551, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 0.8", "2 -0.2", "3 -0.2", "4 -0.2", "5 -0.2" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 0, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "0" } } }, 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 } } }