PC-Compounds ::= { { id { id cid 1933154 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { s, s, o, o, o, o, n, n, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 17, 19, 18, 20, 18, 23, 26, 22, 17, 19, 37, 19, 22, 40, 10, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 16, 15, 35, 36, 17, 18, 21, 38, 39, 41, 42, 43, 23, 24, 25, 44, 26, 45, 46 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -18315, 10, -4 }, { 7645, 10, -4 }, { -2731, 10, -4 }, { -20162, 10, -4 }, { 5228, 10, -3 }, { 26548, 10, -4 }, { 3438, 10, -4 }, { 257, 10, -2 }, { -54664, 10, -4 }, { -63349, 10, -4 }, { -44302, 10, -4 }, { -56093, 10, -4 }, { -32626, 10, -4 }, { -46093, 10, -4 }, { -33613, 10, -4 }, { -18963, 10, -4 }, { -10203, 10, -4 }, { -14342, 10, -4 }, { 11915, 10, -4 }, { 2417, 10, -4 }, { 15107, 10, -4 }, { 32437, 10, -4 }, { 4711, 10, -3 }, { 56357, 10, -4 }, { 68759, 10, -4 }, { 65741, 10, -4 }, { -61377, 10, -4 }, { -49817, 10, -4 }, { -71478, 10, -4 }, { -68126, 10, -4 }, { -4121, 10, -3 }, { -48999, 10, -4 }, { -51203, 10, -4 }, { -63718, 10, -4 }, { -50696, 10, -4 }, { -43663, 10, -4 }, { 7924, 10, -4 }, { -5034, 10, -4 }, { 4583, 10, -4 }, { 31663, 10, -4 }, { 13146, 10, -4 }, { 22637, 10, -4 }, { 19259, 10, -4 }, { 54738, 10, -4 }, { 78661, 10, -4 }, { 71707, 10, -4 } }, y { { -20393, 10, -4 }, { -28388, 10, -4 }, { 20359, 10, -4 }, { 28418, 10, -4 }, { -12867, 10, -4 }, { 7127, 10, -4 }, { -588, 10, -3 }, { -12274, 10, -4 }, { 7792, 10, -4 }, { -4594, 10, -4 }, { 10399, 10, -4 }, { -18011, 10, -4 }, { 1034, 10, -4 }, { -20952, 10, -4 }, { -12761, 10, -4 }, { 5187, 10, -4 }, { -5421, 10, -4 }, { 18834, 10, -4 }, { -1506, 10, -3 }, { 33668, 10, -4 }, { 33308, 10, -4 }, { -1755, 10, -4 }, { -245, 10, -3 }, { 5834, 10, -4 }, { 101, 10, -4 }, { -11254, 10, -4 }, { 16467, 10, -4 }, { 7117, 10, -4 }, { -4429, 10, -4 }, { -3948, 10, -4 }, { 20802, 10, -4 }, { 9691, 10, -4 }, { -18606, 10, -4 }, { -25903, 10, -4 }, { -19106, 10, -4 }, { -31649, 10, -4 }, { 292, 10, -3 }, { 40007, 10, -4 }, { 37658, 10, -4 }, { -1901, 10, -3 }, { 29063, 10, -4 }, { 26941, 10, -4 }, { 43352, 10, -4 }, { 14864, 10, -4 }, { 3784, 10, -4 }, { -18853, 10, -4 } }, z { { 404, 10, -3 }, { -13903, 10, -4 }, { -4906, 10, -4 }, { 7617, 10, -4 }, { -4003, 10, -4 }, { 929, 10, -3 }, { 1888, 10, -4 }, { -3476, 10, -4 }, { -6034, 10, -4 }, { -3635, 10, -4 }, { 4906, 10, -4 }, { -5034, 10, -4 }, { 4346, 10, -4 }, { 6161, 10, -4 }, { 4914, 10, -4 }, { 3171, 10, -4 }, { 289, 10, -3 }, { 2347, 10, -4 }, { -4608, 10, -4 }, { -6126, 10, -4 }, { -14373, 10, -4 }, { 3124, 10, -4 }, { 2603, 10, -4 }, { 7777, 10, -4 }, { 4088, 10, -4 }, { -3064, 10, -4 }, { -6445, 10, -4 }, { -15854, 10, -4 }, { -11006, 10, -4 }, { 6218, 10, -4 }, { 3789, 10, -4 }, { 14798, 10, -4 }, { -14837, 10, -4 }, { -486, 10, -3 }, { 15946, 10, -4 }, { 5855, 10, -4 }, { 4284, 10, -4 }, { -11056, 10, -4 }, { 3844, 10, -4 }, { -8234, 10, -4 }, { -24274, 10, -4 }, { -9631, 10, -4 }, { -15592, 10, -4 }, { 13484, 10, -4 }, { 6355, 10, -4 }, { -7896, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001D7F6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 559661, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18271514391371215426", "10906281 52 18264790838252750739", "1100329 8 18264208199906026690", "11315181 36 17967256424492352162", "11578080 2 13397536476460087537", "12011746 2 18411696573659653056", "12166972 35 18340769337794675393", "12236239 1 17603304860601065018", "12516196 113 18407757045167366444", "13402501 40 18343582940995196946", "13782708 43 17988368062059787422", "140371 6 18338529581432836457", "14117953 113 18410857637829601445", "15849732 13 18342735247383924006", "15927050 60 17621882415096083916", "15961568 22 18410015395106858814", "167882 2 18044101386700073765", "17492 89 17974572708577557979", "17980427 23 18410300215783881013", "18336668 15 18113339721402667749", "18681886 176 18340199795013434394", "19489759 90 18113899368789936643", "20642791 13 18270124509288220729", "20642791 178 18335717056469975365", "21033648 29 17988350551235139002", "21236236 1 18271527511520527065", "21267235 1 18409452522647711899", "23402539 116 18410008836243722863", "23559900 14 18339354262477586257", "25019877 29 17561083622689696526", "3004659 81 18040433317557652768", "335352 9 18408038520924818613", "350125 39 18343301479182995584", "4280585 95 18333446556109817637", "59554788 191 18337675329591495495", "59755656 215 18411703149835527230", "6138700 20 18408602552265934723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50933, 10, -2 }, { 1542, 10, -2 }, { 334, 10, -2 }, { 99, 10, -2 }, { 1168, 10, -2 }, { 23, 10, -1 }, { -2, 10, -1 }, { -502, 10, -2 }, { 102, 10, -2 }, { -8, 10, -1 }, { -117, 10, -2 }, { 14, 10, -2 }, { 6, 10, -2 }, { 18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1056824, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2921, 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 "2012.02.08" }, value ivec { 1, 34, 36, 53, 30, 5, 23, 45, 25, 14, 15, 33, 51, 6, 49, 44, 22, 42, 3, 13, 35, 52, 11, 18, 12, 19, 50, 46, 29, 40, 9, 17, 7, 43, 27, 2, 21, 39, 32, 47, 20, 4, 48, 24, 41, 37, 16, 10, 28, 31, 26, 8, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.08", "11 0.18", "13 -0.18", "14 0.18", "15 -0.14", "16 -0.09", "17 0.1", "18 0.81", "19 0.5", "2 -0.38", "20 0.28", "22 0.71", "23 0.05", "24 -0.15", "25 -0.15", "26 -0.01", "3 -0.43", "37 0.37", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.28", "6 -0.57", "7 -0.49", "8 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 13 15 16 17 rings", "5 5 23 24 25 26 rings", "7 9 10 11 12 13 14 15 rings" } } }, count { heavy-atom 26, 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 11 } } }