PC-Compounds ::= { { id { id cid 71195529 }, 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 }, element { f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 18, 18, 18, 7, 12, 19, 7, 8, 9, 11, 13, 20, 14, 21, 13, 14, 17, 15, 19, 16, 18, 22, 23, 16, 24, 25, 26, 27, 28 }, order { single, single, single, single, double, triple, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -46409, 10, -4 }, { -33325, 10, -4 }, { -33329, 10, -4 }, { -1041, 10, -3 }, { 15389, 10, -4 }, { 12627, 10, -4 }, { -827, 10, -4 }, { 19118, 10, -4 }, { 19105, 10, -4 }, { 38563, 10, -4 }, { -3429, 10, -4 }, { -2321, 10, -3 }, { 32085, 10, -4 }, { 32073, 10, -4 }, { -16721, 10, -4 }, { -2686, 10, -3 }, { 52427, 10, -4 }, { -33828, 10, -4 }, { 696, 10, -3 }, { 14204, 10, -4 }, { 14181, 10, -4 }, { 3703, 10, -3 }, { 37008, 10, -4 }, { -19341, 10, -4 }, { -37228, 10, -4 }, { 52135, 10, -4 }, { 58005, 10, -4 }, { 58014, 10, -4 } }, y { { -6271, 10, -4 }, { -19841, 10, -4 }, { -19832, 10, -4 }, { -5418, 10, -4 }, { 35532, 10, -4 }, { -1209, 10, -4 }, { 4118, 10, -4 }, { -3769, 10, -4 }, { -3789, 10, -4 }, { -11485, 10, -4 }, { 17727, 10, -4 }, { -1069, 10, -4 }, { -8906, 10, -4 }, { -8926, 10, -4 }, { 21812, 10, -4 }, { 12298, 10, -4 }, { -16975, 10, -4 }, { -11553, 10, -4 }, { 27556, 10, -4 }, { -1821, 10, -4 }, { -1857, 10, -4 }, { -10876, 10, -4 }, { -10911, 10, -4 }, { 32364, 10, -4 }, { 15475, 10, -4 }, { -27916, 10, -4 }, { -13619, 10, -4 }, { -13605, 10, -4 } }, z { { -4, 10, -4 }, { -1084, 10, -3 }, { 10848, 10, -4 }, { 6, 10, -4 }, { -7, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 12082, 10, -4 }, { -12077, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 12081, 10, -4 }, { -12081, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { 21586, 10, -4 }, { -21579, 10, -4 }, { 21556, 10, -4 }, { -21558, 10, -4 }, { -1, 10, -3 }, { -7, 10, -4 }, { 5, 10, -4 }, { -8814, 10, -4 }, { 8794, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E5B8900000001" }, { 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 { 448789, 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 { 20298, 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 { "10989021 7 18411418444610503345", "11046707 91 18409167675536078682", "11543360 7 15647059299742089307", "11578080 2 17532067489178840884", "12236239 1 17676776349171878278", "12363563 72 18410858784670622031", "12553582 1 18334851702000407155", "12707595 3 18335140924950374483", "13083527 12 18051669307969296688", "13140716 1 18411706499930870441", "13583140 156 17698126623490882466", "14178342 30 17988095378543079403", "14347424 109 18124333833512772635", "14787075 74 18187365480525971032", "14790565 3 17834967368748046336", "16752209 62 18261098635463013691", "16945 1 18266459806667729601", "1813 80 18343033180722661958", "18222031 100 18271515463963266262", "19141452 34 17917991685688191527", "200 152 17604152532405010426", "20600515 1 18127700327009711004", "20645477 70 18194675089498451127", "20671657 53 18408323306540715901", "20871999 31 18261950735204291677", "21339142 51 18265046942546959965", "21452121 199 18269826665769372817", "21452121 71 18261116278808909432", "21650355 55 18266455412905525936", "22112679 90 18265070066893507052", "221490 88 18262806301084196211", "22213442 358 18412826876061214796", "2297311 6 18269846324441107878", "23184049 29 18410009953072473769", "232386 152 18335141972800770207", "23366157 5 18115029735104421780", "23402539 116 18335419003098480046", "23419403 2 18044346492167795012", "23557571 272 18199469866328067676", "23559900 14 18410284826610428712", "25 1 11674874476940715094", "2748010 2 18340751694053315728", "335352 9 18410573938735402101", "5104073 3 18270957935007536114", "5902787 121 18409165506567044792", "6442390 28 17120029655502976704", "7364860 26 18269557319780448840", "77492 1 17532381872283961184", "7970288 3 18409730702984580123", "81228 2 18126294042736250873", "81539 233 17901944476077758164", "8863177 126 17752502099159097411", "9709674 26 18264203802307525315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35923, 10, -2 }, { 803, 10, -2 }, { 283, 10, -2 }, { 101, 10, -2 }, { 248, 10, -2 }, { 261, 10, -2 }, { 0, 10, 0 }, { -647, 10, -2 }, { 0, 10, 0 }, { -112, 10, -2 }, { 0, 10, 0 }, { 57, 10, -2 }, { -35, 10, -2 }, { 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 { 782674, 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 { 1973, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, 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 { "24", "1 -0.34", "10 -0.14", "11 0.07", "12 0.17", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 1.16", "19 0.48", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.34", "4 -0.62", "5 -0.56", "7 0.31", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "4", "1 4 acceptor", "1 5 acceptor", "6 4 7 11 12 15 16 rings", "6 6 8 9 10 13 14 rings" } } }, count { heavy-atom 19, 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 } } }