PC-Compounds ::= { { id { id cid 8078 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6 }, aid2 { 2, 3, 7, 8, 4, 9, 10, 5, 11, 12, 6, 13, 14, 6, 15, 16, 17, 18 }, order { single, single, 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, 18 }, conformers { { x { { -12838, 10, -4 }, { -12404, 10, -4 }, { -435, 10, -4 }, { 435, 10, -4 }, { 12404, 10, -4 }, { 12838, 10, -4 }, { -21821, 10, -4 }, { -13588, 10, -4 }, { -13129, 10, -4 }, { -21083, 10, -4 }, { -46, 10, -3 }, { -739, 10, -4 }, { 459, 10, -4 }, { 738, 10, -4 }, { 13129, 10, -4 }, { 21083, 10, -4 }, { 21821, 10, -4 }, { 1359, 10, -3 } }, y { { -691, 10, -3 }, { 7662, 10, -4 }, { -14573, 10, -4 }, { 14573, 10, -4 }, { -7663, 10, -4 }, { 6911, 10, -4 }, { -11746, 10, -4 }, { -7314, 10, -4 }, { 811, 10, -3 }, { 13025, 10, -4 }, { -15425, 10, -4 }, { -24771, 10, -4 }, { 15425, 10, -4 }, { 24771, 10, -4 }, { -8111, 10, -4 }, { -13026, 10, -4 }, { 11746, 10, -4 }, { 7315, 10, -4 } }, z { { 2258, 10, -4 }, { -2258, 10, -4 }, { -2258, 10, -4 }, { 2258, 10, -4 }, { 2258, 10, -4 }, { -2257, 10, -4 }, { -1741, 10, -4 }, { 13195, 10, -4 }, { -13195, 10, -4 }, { 1741, 10, -4 }, { -13194, 10, -4 }, { 1741, 10, -4 }, { 13195, 10, -4 }, { -1742, 10, -4 }, { 13194, 10, -4 }, { -1742, 10, -4 }, { 1742, 10, -4 }, { -13194, 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 "00001F8E00000001" }, { 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 { -35609, 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 { 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 { "16714656 1 18049457116586536972", "20096714 4 17907303508551530834", "21040471 1 18338796835377353517", "29004967 10 17753336657820641491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 12348, 10, -2 }, { 168, 10, -2 }, { 168, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 "2019.06.18" }, value fval { 230793, 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 { 759, 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 { "0" } }, { 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 { 12, 10, -1 } }, { 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 { "1", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 6, 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 } } }