PC-Compounds ::= { { id { id cid 8135 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { c, c, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8 }, aid2 { 2, 5, 9, 10, 6, 11, 12, 4, 7, 13, 14, 8, 15, 16, 7, 17, 8, 18, 19, 20 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 5, ltop 1, lbottom 17, right 7, rtop 3, rbottom 19, parity any, type planar }, planar { left 6, ltop 2, lbottom 18, right 8, rtop 4, rbottom 20, parity any, type planar } }, 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, 19, 20 }, conformers { { x { { 5801, 10, -4 }, { 17566, 10, -4 }, { -17566, 10, -4 }, { -5801, 10, -4 }, { -6146, 10, -4 }, { 15888, 10, -4 }, { -15888, 10, -4 }, { 6145, 10, -4 }, { 9129, 10, -4 }, { 3122, 10, -4 }, { 26117, 10, -4 }, { 20569, 10, -4 }, { -26118, 10, -4 }, { -20567, 10, -4 }, { -9128, 10, -4 }, { -3121, 10, -4 }, { -7034, 10, -4 }, { 23897, 10, -4 }, { -23897, 10, -4 }, { 7032, 10, -4 } }, y { { -14289, 10, -4 }, { -7189, 10, -4 }, { 7189, 10, -4 }, { 14289, 10, -4 }, { -15899, 10, -4 }, { 7015, 10, -4 }, { -7015, 10, -4 }, { 15899, 10, -4 }, { -24379, 10, -4 }, { -9658, 10, -4 }, { -7426, 10, -4 }, { -13116, 10, -4 }, { 7426, 10, -4 }, { 13117, 10, -4 }, { 24378, 10, -4 }, { 9657, 10, -4 }, { -25629, 10, -4 }, { 10423, 10, -4 }, { -10422, 10, -4 }, { 2563, 10, -3 } }, z { { -6742, 10, -4 }, { -31, 10, -4 }, { -31, 10, -4 }, { -6743, 10, -4 }, { 2157, 10, -4 }, { 4616, 10, -4 }, { 4616, 10, -4 }, { 2158, 10, -4 }, { -9542, 10, -4 }, { -16271, 10, -4 }, { -6903, 10, -4 }, { 8717, 10, -4 }, { -6902, 10, -4 }, { 8718, 10, -4 }, { -9544, 10, -4 }, { -16272, 10, -4 }, { 6969, 10, -4 }, { 11182, 10, -4 }, { 1118, 10, -3 }, { 697, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001FC700000001" }, { 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 { 87916, 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 { "12423570 1 9217810153001266468", "18185500 45 16466140783037407990", "21040471 1 18411136965206722704", "241688 4 18194407679932804465", "5084963 1 18057329593913477210", "66348 1 18410855442948292611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 16464, 10, -2 }, { 22, 10, -1 }, { 201, 10, -2 }, { 79, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 5, 10, -2 }, { 0, 10, 0 }, { -25, 10, -2 }, { 0, 10, 0 }, { 15, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 32, 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 { 316123, 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 { 95, 10, 0 } } } } }, 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 { "12", "1 0.14", "17 0.15", "18 0.15", "19 0.15", "2 0.14", "20 0.15", "3 0.14", "4 0.14", "5 -0.29", "6 -0.29", "7 -0.29", "8 -0.29" } }, { 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 { 8, 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 { "0" } } }, count { heavy-atom 8, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }