PC-Compounds ::= { { id { id cid 11353257 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 34, 35, 35, 35, 35, 36, 36, 36, 37, 37, 37, 40, 40, 40, 41, 41, 41 }, aid2 { 3, 5, 3, 6, 4, 42, 8, 9, 6, 43, 44, 45, 46, 14, 15, 16, 17, 12, 18, 11, 47, 19, 20, 21, 22, 13, 23, 13, 48, 24, 49, 50, 51, 52, 53, 54, 55, 56, 57, 18, 58, 59, 60, 61, 62, 63, 64, 65, 66, 23, 25, 26, 27, 28, 29, 67, 30, 68, 31, 32, 31, 33, 69, 38, 39, 36, 38, 70, 71, 37, 39, 72, 73, 40, 74, 75, 41, 76, 77, 78, 79, 80, 81, 82, 83 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, triple, triple, single, double, single, single, single, double, single, double, single, single, single, single, triple, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 6283, 10, -3 }, { 62147, 10, -4 }, { 58522, 10, -4 }, { 43654, 10, -4 }, { 67648, 10, -4 }, { 71991, 10, -4 }, { 62895, 10, -4 }, { 38367, 10, -4 }, { 35137, 10, -4 }, { -2864, 10, -4 }, { 21327, 10, -4 }, { 24551, 10, -4 }, { 16035, 10, -4 }, { 58987, 10, -4 }, { 77475, 10, -4 }, { 61339, 10, -4 }, { 54067, 10, -4 }, { 469, 10, -2 }, { 2026, 10, -4 }, { -17299, 10, -4 }, { -2312, 10, -4 }, { 5842, 10, -4 }, { 12894, 10, -4 }, { 1904, 10, -4 }, { -9915, 10, -4 }, { -24019, 10, -4 }, { -28872, 10, -4 }, { -32895, 10, -4 }, { -42625, 10, -4 }, { -46648, 10, -4 }, { -51513, 10, -4 }, { -47611, 10, -4 }, { -55758, 10, -4 }, { -56963, 10, -4 }, { -728, 10, -2 }, { -67575, 10, -4 }, { -72529, 10, -4 }, { -51822, 10, -4 }, { -63423, 10, -4 }, { -62218, 10, -4 }, { -76874, 10, -4 }, { 64078, 10, -4 }, { 59322, 10, -4 }, { 75729, 10, -4 }, { 81735, 10, -4 }, { 723, 10, -2 }, { 39138, 10, -4 }, { 20425, 10, -4 }, { 48582, 10, -4 }, { 59944, 10, -4 }, { 65352, 10, -4 }, { 80555, 10, -4 }, { 84294, 10, -4 }, { 78903, 10, -4 }, { 64012, 10, -4 }, { 50995, 10, -4 }, { 67762, 10, -4 }, { 1774, 10, -4 }, { 12361, 10, -4 }, { -4211, 10, -4 }, { -21181, 10, -4 }, { -23955, 10, -4 }, { -17984, 10, -4 }, { -5681, 10, -4 }, { -8688, 10, -4 }, { 79, 10, -2 }, { -21932, 10, -4 }, { -29099, 10, -4 }, { -62248, 10, -4 }, { -48686, 10, -4 }, { -61332, 10, -4 }, { -82961, 10, -4 }, { -70236, 10, -4 }, { -71467, 10, -4 }, { -76029, 10, -4 }, { -62452, 10, -4 }, { -79215, 10, -4 }, { -69991, 10, -4 }, { -53648, 10, -4 }, { -59126, 10, -4 }, { -7722, 10, -3 }, { -86855, 10, -4 }, { -69917, 10, -4 } }, y { { -10594, 10, -4 }, { -1968, 10, -3 }, { -8426, 10, -4 }, { -5962, 10, -4 }, { -24033, 10, -4 }, { -2654, 10, -3 }, { 39425, 10, -4 }, { 687, 10, -3 }, { -16857, 10, -4 }, { -4773, 10, -3 }, { -14929, 10, -4 }, { 8791, 10, -4 }, { -2104, 10, -4 }, { 50442, 10, -4 }, { 35269, 10, -4 }, { 44664, 10, -4 }, { 27707, 10, -4 }, { 18194, 10, -4 }, { -55716, 10, -4 }, { -43078, 10, -4 }, { -56587, 10, -4 }, { -35924, 10, -4 }, { -26362, 10, -4 }, { 265, 10, -4 }, { 2246, 10, -4 }, { 4609, 10, -4 }, { 17405, 10, -4 }, { -5887, 10, -4 }, { 19714, 10, -4 }, { -3579, 10, -4 }, { 9221, 10, -4 }, { 3283, 10, -3 }, { -14328, 10, -4 }, { 57372, 10, -4 }, { -34375, 10, -4 }, { 61644, 10, -4 }, { -38935, 10, -4 }, { 43873, 10, -4 }, { -23357, 10, -4 }, { 62491, 10, -4 }, { -2805, 10, -3 }, { 124, 10, -4 }, { -30553, 10, -4 }, { -25125, 10, -4 }, { -21991, 10, -4 }, { -37139, 10, -4 }, { -26922, 10, -4 }, { 18806, 10, -4 }, { 53597, 10, -4 }, { 46982, 10, -4 }, { 59286, 10, -4 }, { 27345, 10, -4 }, { 43739, 10, -4 }, { 31424, 10, -4 }, { 36988, 10, -4 }, { 47672, 10, -4 }, { 53366, 10, -4 }, { -49637, 10, -4 }, { -59121, 10, -4 }, { -64564, 10, -4 }, { -37664, 10, -4 }, { -51588, 10, -4 }, { -36357, 10, -4 }, { -51132, 10, -4 }, { -6543, 10, -3 }, { -60055, 10, -4 }, { 25594, 10, -4 }, { -15852, 10, -4 }, { 11024, 10, -4 }, { 64558, 10, -4 }, { 57648, 10, -4 }, { -31289, 10, -4 }, { -42875, 10, -4 }, { 71476, 10, -4 }, { 54659, 10, -4 }, { -42326, 10, -4 }, { -47552, 10, -4 }, { 66303, 10, -4 }, { 69278, 10, -4 }, { 52689, 10, -4 }, { -32053, 10, -4 }, { -24315, 10, -4 }, { -19604, 10, -4 } }, z { { 12666, 10, -4 }, { -9004, 10, -4 }, { -86, 10, -3 }, { -1211, 10, -4 }, { 12898, 10, -4 }, { -1286, 10, -4 }, { 5617, 10, -4 }, { 243, 10, -4 }, { -3033, 10, -4 }, { -8803, 10, -4 }, { -3402, 10, -4 }, { -127, 10, -4 }, { -195, 10, -3 }, { -4332, 10, -4 }, { 3217, 10, -4 }, { 19961, 10, -4 }, { 3684, 10, -4 }, { 2113, 10, -4 }, { -20966, 10, -4 }, { -11174, 10, -4 }, { 3722, 10, -4 }, { -6858, 10, -4 }, { -5283, 10, -4 }, { -226, 10, -3 }, { -252, 10, -3 }, { -2833, 10, -4 }, { -5487, 10, -4 }, { -494, 10, -4 }, { -5803, 10, -4 }, { -808, 10, -4 }, { -3463, 10, -4 }, { -8509, 10, -4 }, { 159, 10, -3 }, { -13416, 10, -4 }, { 622, 10, -3 }, { -3278, 10, -4 }, { 20807, 10, -4 }, { -1073, 10, -3 }, { 3663, 10, -4 }, { 10954, 10, -4 }, { 30532, 10, -4 }, { -486, 10, -3 }, { 15752, 10, -4 }, { 20173, 10, -4 }, { -3375, 10, -4 }, { -3924, 10, -4 }, { -4051, 10, -4 }, { 1009, 10, -4 }, { -2905, 10, -4 }, { -14694, 10, -4 }, { -316, 10, -3 }, { 10145, 10, -4 }, { 4578, 10, -4 }, { -6953, 10, -4 }, { 27323, 10, -4 }, { 2201, 10, -3 }, { 21725, 10, -4 }, { -30089, 10, -4 }, { -1961, 10, -3 }, { -22674, 10, -4 }, { -2479, 10, -4 }, { -13013, 10, -4 }, { -1981, 10, -3 }, { 12619, 10, -4 }, { 261, 10, -3 }, { 5708, 10, -4 }, { -7311, 10, -4 }, { 1635, 10, -4 }, { -3705, 10, -4 }, { -13359, 10, -4 }, { -23465, 10, -4 }, { 3495, 10, -4 }, { -21, 10, -3 }, { -6177, 10, -4 }, { -3506, 10, -4 }, { 23505, 10, -4 }, { 21933, 10, -4 }, { 17656, 10, -4 }, { 1152, 10, -3 }, { 14708, 10, -4 }, { 40716, 10, -4 }, { 28033, 10, -4 }, { 30531, 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 "00AD3CA900000001" }, { 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 { 598187, 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 { 45713, 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 { "11093857 5 18263662683858421359", "11297010 23 17981592776529436917", "12758862 56 18266169553780673538", "14068700 686 18410857651395127831", "15347591 1 18409445877943252432", "15400415 2 18411694353273234085", "15439362 3 17834672700448129141", "22311459 1 18051691036641994060", "2747138 104 18115315600017055507", "3418910 222 18042412502923625181" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 83202, 10, -2 }, { 246, 10, -1 }, { 1108, 10, -2 }, { 15, 10, -1 }, { 254, 10, -2 }, { 86, 10, -1 }, { 83, 10, -2 }, { 166, 10, -1 }, { 1046, 10, -2 }, { -1263, 10, -2 }, { -112, 10, -2 }, { -208, 10, -2 }, { -98, 10, -2 }, { 643, 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 { 1733852, 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 { 4698, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "36", "1 -0.56", "10 0.2", "11 0.07", "12 -0.15", "13 0.07", "17 -0.2", "18 -0.07", "2 -0.56", "22 -0.2", "23 -0.07", "24 -0.07", "25 -0.07", "26 0.07", "27 -0.15", "28 -0.15", "29 0.07", "3 0.7", "30 0.07", "31 -0.15", "32 -0.07", "33 -0.07", "34 0.2", "35 0.2", "38 -0.2", "39 -0.2", "4 -0.14", "47 0.15", "48 0.15", "5 0.28", "6 0.28", "67 0.15", "68 0.15", "69 0.15", "7 0.2", "8 0.07", "9 -0.15" } }, { 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 { 4, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 40 hydrophobe", "1 41 hydrophobe", "4 10 19 20 21 hydrophobe", "4 7 14 15 16 hydrophobe", "5 1 2 3 5 6 rings", "6 26 27 28 29 30 31 rings", "6 4 8 9 11 12 13 rings" } } }, count { heavy-atom 41, 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 1 } } }