PC-Compounds ::= { { id { id cid 58024712 }, 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, 30, 31, 32, 33 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 12, 33, 15, 9, 10, 27, 14, 15, 28, 7, 8, 9, 20, 8, 21, 22, 23, 24, 25, 26, 11, 12, 15, 13, 14, 16, 17, 18, 29, 19, 30, 19, 31, 32 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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, 30, 31, 32, 33 }, conformers { { x { { -18823, 10, -4 }, { -2517, 10, -4 }, { 4299, 10, -4 }, { -2235, 10, -3 }, { 2223, 10, -3 }, { -43056, 10, -4 }, { -44299, 10, -4 }, { -56529, 10, -4 }, { -36774, 10, -4 }, { -14729, 10, -4 }, { -281, 10, -4 }, { 4795, 10, -4 }, { 19269, 10, -4 }, { 27676, 10, -4 }, { 8814, 10, -4 }, { 2502, 10, -3 }, { 41462, 10, -4 }, { 38792, 10, -4 }, { 47002, 10, -4 }, { -40938, 10, -4 }, { -42952, 10, -4 }, { -40835, 10, -4 }, { -61278, 10, -4 }, { -63413, 10, -4 }, { -39915, 10, -4 }, { -39686, 10, -4 }, { -17806, 10, -4 }, { 28562, 10, -4 }, { 18937, 10, -4 }, { 47936, 10, -4 }, { 43098, 10, -4 }, { 57699, 10, -4 }, { -11856, 10, -4 } }, y { { -17854, 10, -4 }, { 15998, 10, -4 }, { -30887, 10, -4 }, { -3552, 10, -4 }, { -1673, 10, -3 }, { 6094, 10, -4 }, { 20083, 10, -4 }, { 1152, 10, -3 }, { -4388, 10, -4 }, { -10386, 10, -4 }, { -7867, 10, -4 }, { 4595, 10, -4 }, { 6994, 10, -4 }, { -3866, 10, -4 }, { -19482, 10, -4 }, { 19753, 10, -4 }, { -2142, 10, -4 }, { 21525, 10, -4 }, { 1059, 10, -3 }, { 4805, 10, -4 }, { 28242, 10, -4 }, { 2219, 10, -3 }, { 7881, 10, -4 }, { 13935, 10, -4 }, { -14301, 10, -4 }, { -3393, 10, -4 }, { 2392, 10, -4 }, { -24438, 10, -4 }, { 28529, 10, -4 }, { -10625, 10, -4 }, { 31464, 10, -4 }, { 1199, 10, -3 }, { 13554, 10, -4 } }, z { { -12025, 10, -4 }, { -5283, 10, -4 }, { 2225, 10, -4 }, { 605, 10, -3 }, { 264, 10, -3 }, { -2008, 10, -4 }, { 3276, 10, -4 }, { 1766, 10, -4 }, { 6531, 10, -4 }, { -3209, 10, -4 }, { -1625, 10, -4 }, { -2697, 10, -4 }, { -1092, 10, -4 }, { 1563, 10, -4 }, { 1228, 10, -4 }, { -2115, 10, -4 }, { 3168, 10, -4 }, { -515, 10, -4 }, { 2122, 10, -4 }, { -12553, 10, -4 }, { -372, 10, -3 }, { 13319, 10, -4 }, { 10794, 10, -4 }, { -6241, 10, -4 }, { 3089, 10, -4 }, { 17046, 10, -4 }, { 12926, 10, -4 }, { 4573, 10, -4 }, { -4165, 10, -4 }, { 5229, 10, -4 }, { -1335, 10, -4 }, { 336, 10, -3 }, { -6379, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0375630800000001" }, { 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 { 501161, 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 { 35548, 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 { "10382601 240 18113896026830302018", "10411042 1 17545601149998249443", "10493431 412 18410291453612889644", "11089746 13 18060411434938595984", "11471102 20 18409728426360606534", "11578080 2 13336747870783299621", "12236239 1 18060134341107803319", "12633257 1 16298391300739232401", "12644460 14 18114457860324387178", "13140716 1 18335977649141190994", "13675066 3 18334581277678863905", "14123255 52 18411982485527517067", "14178342 30 17760355987740264864", "14466204 15 18411412895576424720", "14790565 3 18262528107932810340", "15188451 53 15937271018271229265", "15196674 1 18410012160484742667", "15475509 35 16443907137500373323", "1601671 61 18333734611108424716", "16945 1 18262789787726337606", "19784866 170 18259989257899635453", "19784866 9 18410011013823511497", "20157964 124 18337668608484498949", "20739085 24 18113903736660790124", "21304253 335 18408047298920548237", "21421861 104 17823408297741158666", "21452121 103 18411133606974872626", "23402539 116 18272082851177015116", "23402655 69 18342738559188791764", "23559900 14 18268430144152385394", "2748010 2 18192415378476345310", "293599 30 18410577322847708676", "335352 9 18410292498091906630", "34934 24 18412541020059301259", "350125 39 18336265652922053908", "474 4 18409167710022268411", "5104073 3 18334572477343570738", "59755656 215 18342747273972646380", "633830 44 18411698820286453414", "6786 2 12689938247252755222", "8272917 22 18340208483785157847" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36344, 10, -2 }, { 1016, 10, -2 }, { 257, 10, -2 }, { 74, 10, -2 }, { 793, 10, -2 }, { 73, 10, -2 }, { -5, 10, -2 }, { -661, 10, -2 }, { 132, 10, -2 }, { -58, 10, -2 }, { -7, 10, -2 }, { 22, 10, -2 }, { 9, 10, -2 }, { -41, 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 { 78489, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1983, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 3, 26, 29, 22, 7, 23, 11, 21, 10, 28, 14, 24, 16, 18, 12, 2, 27, 25, 6, 13, 5, 4, 19, 17, 20, 15, 9 } } } } }, 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 { "31", "1 -0.57", "10 0.62", "11 0.03", "12 0.05", "13 0.03", "14 0.12", "15 0.62", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "27 0.37", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "4 -0.73", "5 -0.55", "6 -0.19", "7 -0.2", "8 -0.2", "9 0.4" } }, { 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 { 46, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 13 14 16 17 18 19 rings", "6 5 11 12 13 14 15 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 36 } } }