PC-Compounds ::= { { id { id cid 44564996 }, 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, 48, 49 }, element { f, n, n, n, n, c, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28 }, aid2 { 26, 10, 11, 38, 13, 18, 42, 20, 28, 27, 28, 7, 8, 9, 29, 10, 30, 31, 11, 32, 33, 12, 14, 34, 35, 36, 37, 13, 39, 15, 16, 40, 16, 17, 41, 18, 20, 19, 21, 22, 23, 24, 43, 25, 44, 27, 45, 26, 46, 26, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, 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, 47, 48, 49 }, conformers { { x { { 60747, 10, -4 }, { -71608, 10, -4 }, { 75, 10, -4 }, { 276, 10, -2 }, { 38639, 10, -4 }, { -47815, 10, -4 }, { -52607, 10, -4 }, { -52689, 10, -4 }, { -32804, 10, -4 }, { -67698, 10, -4 }, { -67776, 10, -4 }, { -24286, 10, -4 }, { -10504, 10, -4 }, { -27715, 10, -4 }, { -5122, 10, -4 }, { -13905, 10, -4 }, { 904, 10, -3 }, { 11927, 10, -4 }, { 24587, 10, -4 }, { 19125, 10, -4 }, { 33584, 10, -4 }, { 27804, 10, -4 }, { 19767, 10, -4 }, { 45799, 10, -4 }, { 40019, 10, -4 }, { 49016, 10, -4 }, { 29827, 10, -4 }, { 36974, 10, -4 }, { -52689, 10, -4 }, { -50111, 10, -4 }, { -47505, 10, -4 }, { -47593, 10, -4 }, { -50251, 10, -4 }, { -70725, 10, -4 }, { -73104, 10, -4 }, { -73187, 10, -4 }, { -7086, 10, -3 }, { -66996, 10, -4 }, { -28052, 10, -4 }, { -34397, 10, -4 }, { -10126, 10, -4 }, { -851, 10, -4 }, { 31239, 10, -4 }, { 20939, 10, -4 }, { 12944, 10, -4 }, { 52801, 10, -4 }, { 42534, 10, -4 }, { 31126, 10, -4 }, { 43918, 10, -4 } }, y { { -33017, 10, -4 }, { -14724, 10, -4 }, { -12964, 10, -4 }, { 17066, 10, -4 }, { 36577, 10, -4 }, { 2331, 10, -4 }, { -5546, 10, -4 }, { -4559, 10, -4 }, { 4483, 10, -4 }, { -7933, 10, -4 }, { -6986, 10, -4 }, { -6591, 10, -4 }, { -4162, 10, -4 }, { 17446, 10, -4 }, { 8715, 10, -4 }, { 19723, 10, -4 }, { 7328, 10, -4 }, { -6114, 10, -4 }, { -131, 10, -2 }, { 17564, 10, -4 }, { -10778, 10, -4 }, { -22151, 10, -4 }, { 27128, 10, -4 }, { -17506, 10, -4 }, { -2888, 10, -3 }, { -26557, 10, -4 }, { 36476, 10, -4 }, { 26732, 10, -4 }, { 12182, 10, -4 }, { -62, 10, -4 }, { -15239, 10, -4 }, { -14167, 10, -4 }, { 1627, 10, -4 }, { -14088, 10, -4 }, { 1565, 10, -4 }, { 2552, 10, -4 }, { -12456, 10, -4 }, { -23818, 10, -4 }, { -16757, 10, -4 }, { 26018, 10, -4 }, { 29899, 10, -4 }, { -23023, 10, -4 }, { -382, 10, -3 }, { -24064, 10, -4 }, { 27419, 10, -4 }, { -15712, 10, -4 }, { -3592, 10, -3 }, { 44376, 10, -4 }, { 26568, 10, -4 } }, z { { 1519, 10, -4 }, { 456, 10, -4 }, { 593, 10, -4 }, { -11053, 10, -4 }, { -2209, 10, -4 }, { -136, 10, -4 }, { -12443, 10, -4 }, { 1272, 10, -3 }, { -168, 10, -4 }, { -11898, 10, -4 }, { 12269, 10, -4 }, { 283, 10, -4 }, { 223, 10, -4 }, { -657, 10, -4 }, { -263, 10, -4 }, { -712, 10, -4 }, { -175, 10, -4 }, { 357, 10, -4 }, { 665, 10, -4 }, { -565, 10, -4 }, { 11069, 10, -4 }, { -9447, 10, -4 }, { 9362, 10, -4 }, { 1136, 10, -3 }, { -9159, 10, -4 }, { 1245, 10, -4 }, { 8008, 10, -4 }, { -11245, 10, -4 }, { -538, 10, -4 }, { -21611, 10, -4 }, { -1313, 10, -3 }, { 14196, 10, -4 }, { 21447, 10, -4 }, { -20441, 10, -4 }, { -12808, 10, -4 }, { 12397, 10, -4 }, { 21246, 10, -4 }, { 828, 10, -4 }, { 667, 10, -4 }, { -1012, 10, -4 }, { -1119, 10, -4 }, { 998, 10, -4 }, { 19089, 10, -4 }, { -17661, 10, -4 }, { 17768, 10, -4 }, { 19464, 10, -4 }, { -17036, 10, -4 }, { 15328, 10, -4 }, { -19556, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8020400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 6356, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55915, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source 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"ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 122699, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2917, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 4, 2, 12, 8, 7, 13, 6, 3, 10, 9, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.19", "10 0.27", "11 0.27", "12 -0.15", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.05", "18 -0.2", "19 0.05", "2 -0.9", "20 0.36", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.16", "28 0.47", "3 0.03", "38 0.36", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.27", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "6 0.14", "9 -0.14" } }, { 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 { 42, 10, -1 } }, { 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 { "11", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "3 4 5 28 cation", "5 3 13 15 17 18 rings", "6 19 21 22 24 25 26 rings", "6 2 6 7 8 10 11 rings", "6 4 5 20 23 27 28 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 28, 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 4 } } }