PC-Compounds ::= { { id { id cid 6518 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, element { o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 6, value -1 }, { aid 7, value -1 }, { aid 8, value -1 }, { aid 13, value 1 }, { aid 14, value 1 }, { aid 15, value 1 }, { aid 16, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 10, 11, 12, 17, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 13, 18, 14, 19, 15, 20, 16, 21, 13, 14, 15, 16, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, 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, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { -23602, 10, -4 }, { 23569, 10, -4 }, { 6888, 10, -4 }, { -6794, 10, -4 }, { -32685, 10, -4 }, { 32776, 10, -4 }, { 9522, 10, -4 }, { -9727, 10, -4 }, { -45389, 10, -4 }, { 45244, 10, -4 }, { 13362, 10, -4 }, { -12975, 10, -4 }, { -3496, 10, -3 }, { 34929, 10, -4 }, { 10238, 10, -4 }, { -10142, 10, -4 }, { -107, 10, -4 }, { -12071, 10, -4 }, { 12173, 10, -4 }, { 3434, 10, -4 }, { -3685, 10, -4 }, { -9349, 10, -4 }, { -1421, 10, -3 }, { 14599, 10, -4 }, { 9406, 10, -4 }, { 11867, 10, -4 }, { -5212, 10, -4 }, { -12277, 10, -4 }, { 4853, 10, -4 } }, y { { -675, 10, -3 }, { 7105, 10, -4 }, { -23498, 10, -4 }, { 23564, 10, -4 }, { -9733, 10, -4 }, { 888, 10, -3 }, { -32421, 10, -4 }, { 32433, 10, -4 }, { -12962, 10, -4 }, { 13609, 10, -4 }, { -45181, 10, -4 }, { 45334, 10, -4 }, { -10131, 10, -4 }, { 10162, 10, -4 }, { -34761, 10, -4 }, { 34839, 10, -4 }, { -6, 10, -3 }, { -3639, 10, -4 }, { 3232, 10, -4 }, { -11968, 10, -4 }, { 11945, 10, -4 }, { -12244, 10, -4 }, { 4913, 10, -4 }, { -5571, 10, -4 }, { 11423, 10, -4 }, { -9125, 10, -4 }, { -14216, 10, -4 }, { 9224, 10, -4 }, { 14058, 10, -4 } }, z { { -1576, 10, -4 }, { -1455, 10, -4 }, { 1549, 10, -4 }, { 1422, 10, -4 }, { -21536, 10, -4 }, { -21511, 10, -4 }, { 21635, 10, -4 }, { 215, 10, -2 }, { -35, 10, -2 }, { -3641, 10, -4 }, { 3757, 10, -4 }, { 3607, 10, -4 }, { -9438, 10, -4 }, { -9452, 10, -4 }, { 9564, 10, -4 }, { 9429, 10, -4 }, { -137, 10, -4 }, { -9306, 10, -4 }, { -9022, 10, -4 }, { 9121, 10, -4 }, { 8989, 10, -4 }, { -15563, 10, -4 }, { -15857, 10, -4 }, { -15126, 10, -4 }, { -15802, 10, -4 }, { 15562, 10, -4 }, { 15512, 10, -4 }, { 15268, 10, -4 }, { 1557, 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 "0000197600000001" }, { 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 { 661653, 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 { 40886, 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 { "10756046 70 17472146076485187388", "12293681 160 18340486771959620216", "12788726 201 18341621455549375792", "13149001 5 17834395996330784076", "133893 2 17387422242177582730", "14943834 7 18122344575367380996", "187816 3 18338802341773327700", "20600515 1 18053077799824247240", "20671657 1 17761507893521402408", "23402539 116 18271529788048580724", "23419403 2 17472717182834600881", "23558518 356 18266758899784411436", "266924 1 18266740181863274151", "283562 15 18412268341466250424", "298252 57 16878777356624227476", "394222 165 17458613554022697576", "81228 2 18127998440663190184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34181, 10, -2 }, { 537, 10, -2 }, { 533, 10, -2 }, { 172, 10, -2 }, { 2, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 353, 10, -2 }, { -3, 10, -2 }, { -352, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { -232, 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 { 6682, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2035, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 5, 6, 4 } } } } }, 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 { "20", "1 -0.27", "10 -0.52", "11 -0.52", "12 -0.52", "13 1.03", "14 1.03", "15 1.03", "16 1.03", "18 0.28", "19 0.28", "2 -0.27", "20 0.28", "21 0.28", "3 -0.27", "4 -0.27", "5 -0.52", "6 -0.52", "7 -0.52", "8 -0.52", "9 -0.52" } }, { 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, 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 { "8", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor" } } }, count { heavy-atom 21, 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 } } }