PC-Compounds ::= { { id { id cid 60192958 }, 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, f, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 4, 5, 6, 15, 23, 12, 34, 9, 10, 13, 9, 10, 11, 28, 12, 29, 13, 30, 14, 16, 31, 32, 17, 19, 20, 21, 18, 33, 22, 35, 22, 36, 25, 37, 23, 38, 24, 39, 40, 26, 26, 41, 27, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 8, bottom 12, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 13, bottom 8, below 30, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 14, lbottom 37, right 25, rtop 42, rbottom 27, parity opposite, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -2106, 10, -3 }, { -51177, 10, -4 }, { 22661, 10, -4 }, { -25211, 10, -4 }, { -18773, 10, -4 }, { -7234, 10, -4 }, { -12221, 10, -4 }, { 12579, 10, -4 }, { 6626, 10, -4 }, { -1003, 10, -4 }, { 25224, 10, -4 }, { 8703, 10, -4 }, { -7231, 10, -4 }, { 36441, 10, -4 }, { -3281, 10, -3 }, { 25196, 10, -4 }, { 47632, 10, -4 }, { 36388, 10, -4 }, { 3675, 10, -3 }, { -37443, 10, -4 }, { -37464, 10, -4 }, { 47606, 10, -4 }, { -46731, 10, -4 }, { -46753, 10, -4 }, { 45401, 10, -4 }, { -51386, 10, -4 }, { 45288, 10, -4 }, { 13631, 10, -4 }, { 8737, 10, -4 }, { -1518, 10, -4 }, { 3972, 10, -4 }, { 4638, 10, -4 }, { 16613, 10, -4 }, { 23691, 10, -4 }, { 56467, 10, -4 }, { 36372, 10, -4 }, { 2919, 10, -3 }, { -33892, 10, -4 }, { -34004, 10, -4 }, { 56317, 10, -4 }, { -50372, 10, -4 }, { 52951, 10, -4 }, { -58613, 10, -4 }, { 54904, 10, -4 }, { 37402, 10, -4 }, { 43691, 10, -4 } }, y { { 1264, 10, -3 }, { -25613, 10, -4 }, { -3865, 10, -4 }, { 9544, 10, -4 }, { 26304, 10, -4 }, { 3272, 10, -4 }, { -15742, 10, -4 }, { -657, 10, -4 }, { 5015, 10, -4 }, { 2676, 10, -4 }, { 6034, 10, -4 }, { -2794, 10, -4 }, { -7548, 10, -4 }, { -1495, 10, -4 }, { 5478, 10, -4 }, { 19838, 10, -4 }, { 478, 10, -3 }, { 26115, 10, -4 }, { -15919, 10, -4 }, { -7493, 10, -4 }, { 12788, 10, -4 }, { 18585, 10, -4 }, { -13156, 10, -4 }, { 7126, 10, -4 }, { -22619, 10, -4 }, { -5845, 10, -4 }, { -37449, 10, -4 }, { -11567, 10, -4 }, { 15678, 10, -4 }, { 12533, 10, -4 }, { 2225, 10, -4 }, { -12935, 10, -4 }, { 25942, 10, -4 }, { -8941, 10, -4 }, { -905, 10, -4 }, { 36864, 10, -4 }, { -21517, 10, -4 }, { -13325, 10, -4 }, { 22892, 10, -4 }, { 23472, 10, -4 }, { 12812, 10, -4 }, { -17118, 10, -4 }, { -10258, 10, -4 }, { -41653, 10, -4 }, { -42275, 10, -4 }, { -39892, 10, -4 } }, z { { -1325, 10, -3 }, { 2226, 10, -4 }, { -30297, 10, -4 }, { -26756, 10, -4 }, { -9084, 10, -4 }, { -9378, 10, -4 }, { 18995, 10, -4 }, { -2041, 10, -4 }, { -15023, 10, -4 }, { 4328, 10, -4 }, { 4089, 10, -4 }, { -27776, 10, -4 }, { 1247, 10, -3 }, { 7558, 10, -4 }, { -2196, 10, -4 }, { 6092, 10, -4 }, { 13029, 10, -4 }, { 11564, 10, -4 }, { 5563, 10, -4 }, { -4394, 10, -4 }, { 8733, 10, -4 }, { 15032, 10, -4 }, { 4337, 10, -4 }, { 17465, 10, -4 }, { -2367, 10, -4 }, { 15267, 10, -4 }, { -4185, 10, -4 }, { -3072, 10, -4 }, { -16636, 10, -4 }, { 9127, 10, -4 }, { -36276, 10, -4 }, { -27, 10, -1 }, { 3443, 10, -4 }, { -38526, 10, -4 }, { 15838, 10, -4 }, { 13117, 10, -4 }, { 11029, 10, -4 }, { -12846, 10, -4 }, { 10696, 10, -4 }, { 19297, 10, -4 }, { 25982, 10, -4 }, { -7932, 10, -4 }, { 22066, 10, -4 }, { -1089, 10, -4 }, { 1672, 10, -4 }, { -14731, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039678BE00000001" }, { 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 { 523954, 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 { 4569, 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 { "11370993 144 18340486677665278473", "11552529 35 17772176763925213487", "12107183 9 17914061888858185451", "12236239 1 17060615625303752016", "12422481 6 16557624102212823598", "12623949 98 18341339958517866206", "12633257 1 17989489597794183519", "12892183 10 18343858935498965208", "13583140 156 18341035338114748132", "13782708 43 17895184451758687370", "14178342 30 16951397716243654581", "14950920 106 18131354081325807867", "16752209 62 16443337663670729505", "17349148 13 16950285117665411169", "1813 80 16877661270654385174", "18222031 100 16298379176041157576", "19377110 9 17203038690479996751", "21033648 29 17895175710635323040", "23559900 14 18186523172476464220", "34934 24 13830131685102597513", "392239 28 18259978297196383385", "5104073 3 18059868259420573683", "59755656 215 17895752873236465307", "8863177 126 18337110073330651250", "960060 61 11963388548609362744", "9658208 31 17099439204122673988" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52465, 10, -2 }, { 1181, 10, -2 }, { 282, 10, -2 }, { 228, 10, -2 }, { 317, 10, -2 }, { 116, 10, -2 }, { -175, 10, -2 }, { 305, 10, -2 }, { 576, 10, -2 }, { -371, 10, -2 }, { 51, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { 164, 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 { 1102393, 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 { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 85, 133, 111, 53, 76, 115, 63, 45, 97, 20, 72, 137, 48, 86, 94, 31, 59, 127, 69, 25, 113, 27, 126, 54, 134, 119, 17, 65, 42, 96, 15, 141, 138, 62, 58, 142, 5, 102, 75, 117, 132, 129, 110, 103, 135, 73, 8, 35, 101, 143, 18, 84, 83, 89, 93, 88, 120, 60, 79, 30, 95, 52, 136, 21, 122, 26, 68, 124, 28, 55, 82, 100, 39, 92, 9, 131, 77, 87, 108, 130, 118, 66, 123, 128, 6, 99, 41, 16, 56, 43, 107, 32, 24, 67, 38, 116, 23, 78, 109, 74, 34, 47, 19, 49, 22, 4, 40, 37, 106, 91, 7, 104, 114, 121, 105, 57, 70, 36, 81, 71, 64, 125, 112, 50, 80, 44, 144, 140, 3, 33, 90, 61, 139, 46, 14, 2, 29, 10, 98, 13, 51, 12, 11 } } } } }, 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 { "38", "1 1.45", "10 0.49", "11 -0.11", "12 0.28", "13 0.38", "14 0.03", "15 -0.01", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.18", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.29", "26 -0.15", "27 0.14", "3 -0.68", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.65", "6 -0.75", "7 -0.56", "8 0.11", "9 0.31" } }, { 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 { 58, 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 { "9", "1 27 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "4 6 8 9 10 rings", "6 11 14 16 17 18 22 rings", "6 15 20 21 23 24 26 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }