PC-Compounds ::= { { id { id cid 5755079 }, 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, 47 }, element { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 20, 27, 10, 11, 6, 10, 30, 8, 11, 31, 7, 28, 29, 13, 14, 10, 15, 11, 16, 17, 18, 19, 23, 21, 33, 22, 34, 20, 32, 18, 35, 19, 36, 37, 38, 25, 24, 39, 24, 40, 41, 42, 43, 44, 26, 45, 27, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 5, lbottom 10, right 15, rtop 32, rbottom 20, 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, 47 }, conformers { { x { { -24638, 10, -4 }, { -6936, 10, -4 }, { 17985, 10, -4 }, { -9055, 10, -4 }, { 17045, 10, -4 }, { -1694, 10, -3 }, { -31667, 10, -4 }, { 3491, 10, -4 }, { 38347, 10, -4 }, { -4664, 10, -4 }, { 23786, 10, -4 }, { 65792, 10, -4 }, { -38091, 10, -4 }, { -38735, 10, -4 }, { -3081, 10, -4 }, { 4369, 10, -3 }, { 46479, 10, -4 }, { 57495, 10, -4 }, { 60284, 10, -4 }, { -17608, 10, -4 }, { -51774, 10, -4 }, { -52418, 10, -4 }, { 80554, 10, -4 }, { -58939, 10, -4 }, { -24866, 10, -4 }, { -38102, 10, -4 }, { -37435, 10, -4 }, { -14008, 10, -4 }, { -14375, 10, -4 }, { -6779, 10, -4 }, { 22188, 10, -4 }, { 2588, 10, -4 }, { -32639, 10, -4 }, { -33754, 10, -4 }, { 37601, 10, -4 }, { 42346, 10, -4 }, { 61668, 10, -4 }, { 66647, 10, -4 }, { -56849, 10, -4 }, { -57995, 10, -4 }, { 85124, 10, -4 }, { 83008, 10, -4 }, { 85063, 10, -4 }, { -6959, 10, -3 }, { -21489, 10, -4 }, { -47011, 10, -4 }, { -44766, 10, -4 } }, y { { 16795, 10, -4 }, { -3969, 10, -4 }, { -13453, 10, -4 }, { -9505, 10, -4 }, { 8746, 10, -4 }, { -21467, 10, -4 }, { -18553, 10, -4 }, { 10169, 10, -4 }, { -2767, 10, -4 }, { -1667, 10, -4 }, { -3172, 10, -4 }, { -2029, 10, -4 }, { -15514, 10, -4 }, { -18924, 10, -4 }, { 2163, 10, -3 }, { 6206, 10, -4 }, { -11379, 10, -4 }, { 6578, 10, -4 }, { -11007, 10, -4 }, { 2362, 10, -3 }, { -12807, 10, -4 }, { -16216, 10, -4 }, { -1627, 10, -4 }, { -13158, 10, -4 }, { 32039, 10, -4 }, { 30404, 10, -4 }, { 21028, 10, -4 }, { -26315, 10, -4 }, { -28418, 10, -4 }, { -6791, 10, -4 }, { 17129, 10, -4 }, { 30233, 10, -4 }, { -15231, 10, -4 }, { -21272, 10, -4 }, { 12818, 10, -4 }, { -184, 10, -2 }, { 13571, 10, -4 }, { -17745, 10, -4 }, { -10423, 10, -4 }, { -1648, 10, -3 }, { 5582, 10, -4 }, { 1251, 10, -4 }, { -11459, 10, -4 }, { -11043, 10, -4 }, { 38611, 10, -4 }, { 35449, 10, -4 }, { 16619, 10, -4 } }, z { { 8884, 10, -4 }, { 1746, 10, -3 }, { 6409, 10, -4 }, { -4931, 10, -4 }, { 251, 10, -4 }, { -3012, 10, -4 }, { -3032, 10, -4 }, { 1346, 10, -4 }, { 811, 10, -4 }, { 5602, 10, -4 }, { 2868, 10, -4 }, { -3083, 10, -4 }, { 8913, 10, -4 }, { -14995, 10, -4 }, { -1161, 10, -4 }, { -8309, 10, -4 }, { 8019, 10, -4 }, { -10268, 10, -4 }, { 6061, 10, -4 }, { -104, 10, -4 }, { 8896, 10, -4 }, { -15011, 10, -4 }, { -5177, 10, -4 }, { -3066, 10, -4 }, { -7628, 10, -4 }, { -2893, 10, -4 }, { 7149, 10, -4 }, { 6377, 10, -4 }, { -11089, 10, -4 }, { -14456, 10, -4 }, { -2285, 10, -4 }, { -4679, 10, -4 }, { 18304, 10, -4 }, { -24361, 10, -4 }, { -14394, 10, -4 }, { 15206, 10, -4 }, { -17467, 10, -4 }, { 11738, 10, -4 }, { 18197, 10, -4 }, { -24326, 10, -4 }, { 1674, 10, -4 }, { -15456, 10, -4 }, { -3444, 10, -4 }, { -3079, 10, -4 }, { -15515, 10, -4 }, { -6344, 10, -4 }, { 13737, 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 "0057D0C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 759689, 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 { 40602, 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 { "10554248 39 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"21033648 29 12829778491998066372", "21236236 1 18411138017563322553", "21267235 1 18338801216798091363", "21641784 216 18186811278613979956", "21792961 116 17967246512346331291", "23559900 14 18195804295986838280", "25147074 1 18041831814849209898", "255183 451 17910106147213321263", "335352 9 18411695488135526133", "350125 39 18411702097051224193", "397830 11 17988628736699469448", "504579 68 17968109642238391494", "5104073 3 18339632366242450200", "5171179 24 18129088082245234361", "5969126 39 18411416223959372284", "7237137 82 18413108350932384932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52808, 10, -2 }, { 1689, 10, -2 }, { 308, 10, -2 }, { 116, 10, -2 }, { 2686, 10, -2 }, { 232, 10, -2 }, { -6, 10, -2 }, { -6, 10, 0 }, { -302, 10, -2 }, { -566, 10, -2 }, { -41, 10, -2 }, { -69, 10, -2 }, { -31, 10, -2 }, { -121, 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 { 1147749, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2871, 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, 32, 24, 18, 14, 20, 8, 30, 13, 25, 5, 23, 26, 11, 21, 29, 31, 15, 27, 16, 3, 6, 28, 19, 10, 22, 17, 2, 7, 4, 9, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.28", "10 0.62", "11 0.54", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.11", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.57", "30 0.37", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.54", "6 0.44", "7 -0.14", "8 0.12", "9 0.09" } }, { 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 { 8, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 20 25 26 27 rings", "6 7 13 14 21 22 24 rings", "6 9 12 16 17 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }