PC-Compounds ::= { { id { id cid 71378754 }, 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 }, element { cl, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 13, 13, 14, 14, 16, 16, 16 }, aid2 { 15, 10, 15, 11, 12, 6, 7, 17, 18, 8, 11, 12, 9, 10, 13, 19, 14, 20, 21, 16, 22, 15, 23, 24, 25, 26 }, order { single, single, double, triple, triple, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 19, right 13, rtop 16, rbottom 22, 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, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -52465, 10, -4 }, { -29224, 10, -4 }, { 11589, 10, -4 }, { 1035, 10, -3 }, { 6268, 10, -4 }, { 1539, 10, -3 }, { -8688, 10, -4 }, { 30311, 10, -4 }, { -15584, 10, -4 }, { -15905, 10, -4 }, { 13249, 10, -4 }, { 12555, 10, -4 }, { 36121, 10, -4 }, { -29292, 10, -4 }, { -35587, 10, -4 }, { 50912, 10, -4 }, { 8675, 10, -4 }, { 8404, 10, -4 }, { 36951, 10, -4 }, { -10417, 10, -4 }, { -11118, 10, -4 }, { 30116, 10, -4 }, { -34763, 10, -4 }, { 53589, 10, -4 }, { 56443, 10, -4 }, { 54151, 10, -4 } }, y { { -1108, 10, -4 }, { -11998, 10, -4 }, { 2266, 10, -3 }, { -20833, 10, -4 }, { -137, 10, -4 }, { 16, 10, -3 }, { 159, 10, -4 }, { -404, 10, -4 }, { 12208, 10, -4 }, { -11561, 10, -4 }, { 12787, 10, -4 }, { -11622, 10, -4 }, { -93, 10, -3 }, { 12166, 10, -4 }, { -92, 10, -4 }, { -1456, 10, -4 }, { 8348, 10, -4 }, { -9138, 10, -4 }, { -359, 10, -4 }, { 21685, 10, -4 }, { -21287, 10, -4 }, { -991, 10, -4 }, { 21513, 10, -4 }, { -10573, 10, -4 }, { -1366, 10, -4 }, { 7153, 10, -4 } }, z { { -681, 10, -4 }, { 2927, 10, -4 }, { -16689, 10, -4 }, { -18597, 10, -4 }, { 932, 10, -3 }, { -3329, 10, -4 }, { 6794, 10, -4 }, { -129, 10, -4 }, { 5996, 10, -4 }, { 5203, 10, -4 }, { -10809, 10, -4 }, { -11882, 10, -4 }, { 11969, 10, -4 }, { 3667, 10, -4 }, { 2216, 10, -4 }, { 14024, 10, -4 }, { 15894, 10, -4 }, { 15272, 10, -4 }, { -8798, 10, -4 }, { 7226, 10, -4 }, { 5776, 10, -4 }, { 21006, 10, -4 }, { 304, 10, -3 }, { 19453, 10, -4 }, { 458, 10, -3 }, { 19951, 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 "0441274200000001" }, { 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 { 275644, 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 { 25373, 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 { "12119455 92 18129928006486657970", "12251169 10 18409724071770092832", "124424 183 17022903436600138753", "13134695 92 17676766565062623668", "15375358 24 18131351899619382891", "15375462 478 18408880750467337616", "15775835 57 17060618893357191319", "15852999 172 18273501156230415450", "16945 1 18042707047342164465", "17041 49 17894918420608497317", "17802600 8 17530679909952132205", "17980427 23 18411979182487267668", "1813 80 16009313072685261570", "192875 21 18261108595260162045", "20201158 50 18131358496652330059", "20279233 1 17846222167748731643", "204376 136 17274815891946870898", "21503847 285 12251904793700559767", "21730867 7 17632021870539850286", "22079108 93 16701722943701309778", "23175994 123 14851605449206007926", "23227448 37 17200494506810630280", "23402539 116 18337659871988021951", "23419403 2 18117529977354234772", "23557571 272 17988373580617826873", "23559900 14 18059299738899706982", "24859131 72 18337382739318362074", "296302 2 17203327797413073731", "3286 77 17022906782801434533", "74978 22 17531539787704856497", "9981440 41 16958175436398126216", "9999458 23 17774995821855247600" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3162, 10, -1 }, { 838, 10, -2 }, { 162, 10, -2 }, { 145, 10, -2 }, { 193, 10, -2 }, { 11, 10, -2 }, { 47, 10, -2 }, { -39, 10, -2 }, { -318, 10, -2 }, { 2, 10, -2 }, { 92, 10, -2 }, { -137, 10, -2 }, { -3, 10, -2 }, { -9, 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 { 641085, 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 { 1801, 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, 18, 27, 12, 22, 8, 21, 9, 26, 24, 20, 11, 23, 7, 14, 10, 19, 17, 15, 16, 4, 25, 6, 13, 3, 5, 2 } } } } }, 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 { "21", "1 -0.18", "10 0.16", "11 0.36", "12 0.36", "13 -0.29", "14 -0.15", "15 0.49", "16 0.14", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "3 -0.56", "4 -0.56", "5 0.14", "6 0.54", "7 -0.14", "8 -0.29", "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 { 3, 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 { "5", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 2 7 9 10 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }