PC-Compounds ::= { { id { id cid 4829516 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { s, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 25, 31, 14, 15, 7, 12, 13, 22, 26, 27, 25, 32, 28, 9, 11, 9, 10, 37, 38, 16, 11, 39, 40, 17, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 18, 49, 19, 50, 20, 21, 25, 28, 23, 51, 24, 52, 23, 24, 53, 54, 29, 55, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 32, 33, 34, 35, 65, 36, 66, 36, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, double, single, triple, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 7, lbottom 8, right 16, rtop 18, rbottom 49, parity any, type planar }, planar { left 17, ltop 11, lbottom 50, right 19, rtop 25, rbottom 28, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 52284, 10, -4 }, { 15845, 10, -4 }, { 3087, 10, -4 }, { -78169, 10, -4 }, { 5206, 10, -3 }, { 21177, 10, -4 }, { -243, 10, -4 }, { -1413, 10, -3 }, { -14063, 10, -4 }, { 602, 10, -4 }, { 7968, 10, -4 }, { -96, 10, -3 }, { 9275, 10, -4 }, { 10834, 10, -4 }, { 20626, 10, -4 }, { -25184, 10, -4 }, { 22306, 10, -4 }, { -38978, 10, -4 }, { 30458, 10, -4 }, { -45278, 10, -4 }, { -45418, 10, -4 }, { -64954, 10, -4 }, { -58347, 10, -4 }, { -5849, 10, -3 }, { 44673, 10, -4 }, { -84922, 10, -4 }, { -85117, 10, -4 }, { 253, 10, -2 }, { -80612, 10, -4 }, { -90722, 10, -4 }, { 67362, 10, -4 }, { 65236, 10, -4 }, { 80151, 10, -4 }, { 76319, 10, -4 }, { 90946, 10, -4 }, { 89078, 10, -4 }, { -19108, 10, -4 }, { -19224, 10, -4 }, { 2367, 10, -4 }, { 2457, 10, -4 }, { -918, 10, -3 }, { -4423, 10, -4 }, { 13095, 10, -4 }, { 1639, 10, -4 }, { 18926, 10, -4 }, { 7663, 10, -4 }, { 24622, 10, -4 }, { 28887, 10, -4 }, { -24679, 10, -4 }, { 26932, 10, -4 }, { -40229, 10, -4 }, { -40475, 10, -4 }, { -62798, 10, -4 }, { -63034, 10, -4 }, { -95772, 10, -4 }, { -83578, 10, -4 }, { -93525, 10, -4 }, { -78889, 10, -4 }, { -86028, 10, -4 }, { -69915, 10, -4 }, { -82833, 10, -4 }, { -96298, 10, -4 }, { -97615, 10, -4 }, { -82981, 10, -4 }, { 81685, 10, -4 }, { 74972, 10, -4 }, { 100929, 10, -4 }, { 97595, 10, -4 } }, y { { 11501, 10, -4 }, { -46222, 10, -4 }, { -21247, 10, -4 }, { 8658, 10, -4 }, { 8972, 10, -4 }, { 37198, 10, -4 }, { -81, 10, -2 }, { 114, 10, -2 }, { -3556, 10, -4 }, { 15438, 10, -4 }, { 2474, 10, -4 }, { -31464, 10, -4 }, { -26474, 10, -4 }, { -407, 10, -2 }, { -35921, 10, -4 }, { -10964, 10, -4 }, { 2419, 10, -4 }, { -5859, 10, -4 }, { 13137, 10, -4 }, { -1936, 10, -4 }, { -5065, 10, -4 }, { 3758, 10, -4 }, { 2905, 10, -4 }, { -227, 10, -4 }, { 11093, 10, -4 }, { 12953, 10, -4 }, { 959, 10, -3 }, { 26406, 10, -4 }, { 27023, 10, -4 }, { -3954, 10, -4 }, { 8528, 10, -4 }, { 7462, 10, -4 }, { 7235, 10, -4 }, { 5013, 10, -4 }, { 4813, 10, -4 }, { 3714, 10, -4 }, { 14343, 10, -4 }, { 16339, 10, -4 }, { 22219, 10, -4 }, { 20298, 10, -4 }, { -37341, 10, -4 }, { -27012, 10, -4 }, { -18451, 10, -4 }, { -31909, 10, -4 }, { -35399, 10, -4 }, { -48998, 10, -4 }, { -40718, 10, -4 }, { -3063, 10, -3 }, { -21715, 10, -4 }, { -7388, 10, -4 }, { -2564, 10, -4 }, { -8135, 10, -4 }, { 5808, 10, -4 }, { 214, 10, -4 }, { 13071, 10, -4 }, { 5961, 10, -4 }, { 16595, 10, -4 }, { 13868, 10, -4 }, { 30403, 10, -4 }, { 27784, 10, -4 }, { 3403, 10, -3 }, { -3146, 10, -4 }, { -7666, 10, -4 }, { -1155, 10, -3 }, { 8082, 10, -4 }, { 4136, 10, -4 }, { 3779, 10, -4 }, { 1829, 10, -4 } }, z { { -14515, 10, -4 }, { -2431, 10, -4 }, { -2702, 10, -4 }, { 691, 10, -4 }, { 11152, 10, -4 }, { 3454, 10, -4 }, { -1259, 10, -4 }, { 94, 10, -3 }, { -736, 10, -4 }, { 1299, 10, -4 }, { -127, 10, -4 }, { 6956, 10, -4 }, { -14884, 10, -4 }, { 9767, 10, -4 }, { -11118, 10, -4 }, { -1561, 10, -4 }, { -172, 10, -4 }, { -973, 10, -4 }, { 975, 10, -4 }, { -12681, 10, -4 }, { 11275, 10, -4 }, { 129, 10, -4 }, { -12126, 10, -4 }, { 11829, 10, -4 }, { 677, 10, -4 }, { -11393, 10, -4 }, { 13376, 10, -4 }, { 2342, 10, -4 }, { -15065, 10, -4 }, { 17268, 10, -4 }, { -6697, 10, -4 }, { 7081, 10, -4 }, { -12349, 10, -4 }, { 15477, 10, -4 }, { -3818, 10, -4 }, { 9918, 10, -4 }, { 10253, 10, -4 }, { -7417, 10, -4 }, { -7115, 10, -4 }, { 10933, 10, -4 }, { 2708, 10, -4 }, { 16356, 10, -4 }, { -213, 10, -2 }, { -2058, 10, -3 }, { 14933, 10, -4 }, { 16161, 10, -4 }, { -20108, 10, -4 }, { -6233, 10, -4 }, { -2974, 10, -4 }, { -1125, 10, -4 }, { -22286, 10, -4 }, { 20457, 10, -4 }, { -21575, 10, -4 }, { 21663, 10, -4 }, { -9716, 10, -4 }, { -19721, 10, -4 }, { 12485, 10, -4 }, { 21312, 10, -4 }, { -23959, 10, -4 }, { -17201, 10, -4 }, { -6939, 10, -4 }, { 26655, 10, -4 }, { 9601, 10, -4 }, { 18648, 10, -4 }, { -23063, 10, -4 }, { 26221, 10, -4 }, { -7989, 10, -4 }, { 16397, 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 "0049B14C00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1196766, 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 { 50821, 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 { "102385 1 17834958568876073116", "11135926 11 18413101763101367335", "12098696 120 18412827975736080719", "12522641 33 18412545401591036478", "12838862 33 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218 18336825282465186215", "6371380 46 18341047519006113232" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71892, 10, -2 }, { 2905, 10, -2 }, { 368, 10, -2 }, { 143, 10, -2 }, { 115, 10, -1 }, { 445, 10, -2 }, { -3, 10, -2 }, { -1794, 10, -2 }, { 326, 10, -2 }, { -153, 10, -2 }, { -43, 10, -2 }, { 82, 10, -2 }, { 3, 10, -2 }, { 152, 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 { 1547447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3989, 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 { 5, 13, 2, 14, 15, 8, 12, 10, 4, 1, 16, 6, 3, 11, 7, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.08", "10 0.14", "11 -0.14", "12 0.37", "13 0.37", "14 0.28", "15 0.28", "16 -0.18", "17 -0.15", "18 0.03", "19 0.11", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.1", "23 -0.15", "24 -0.15", "25 0.33", "26 0.37", "27 0.37", "28 0.49", "3 -0.84", "31 0.04", "32 0.23", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.84", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.56", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 0.1", "8 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 { 86, 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 { "10", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 1 5 25 31 32 rings", "5 7 8 9 10 11 rings", "6 18 20 21 22 23 24 rings", "6 2 3 12 13 14 15 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }