PC-Compounds ::= { { id { id cid 71053327 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 12, 4, 7, 4, 5, 19, 20, 21, 22, 9, 23, 24, 7, 8, 10, 11, 12, 13, 25, 26, 27, 14, 28, 15, 29, 16, 17, 30, 15, 31, 32, 18, 33, 18, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 25, 10, -3 }, { -7716, 10, -4 }, { -30326, 10, -4 }, { -19331, 10, -4 }, { -43099, 10, -4 }, { 13932, 10, -4 }, { 4373, 10, -4 }, { 1137, 10, -3 }, { -5391, 10, -3 }, { 26146, 10, -4 }, { 7026, 10, -4 }, { 5463, 10, -4 }, { 15008, 10, -4 }, { 28802, 10, -4 }, { 19242, 10, -4 }, { 3195, 10, -4 }, { 1274, 10, -3 }, { 6833, 10, -4 }, { -32343, 10, -4 }, { -26756, 10, -4 }, { -17261, 10, -4 }, { -22525, 10, -4 }, { -40974, 10, -4 }, { -46818, 10, -4 }, { -50614, 10, -4 }, { -62971, 10, -4 }, { -56499, 10, -4 }, { 33719, 10, -4 }, { -278, 10, -4 }, { 19622, 10, -4 }, { 38313, 10, -4 }, { 21318, 10, -4 }, { -1399, 10, -4 }, { 1557, 10, -3 }, { 5066, 10, -4 } }, y { { 7574, 10, -4 }, { -9977, 10, -4 }, { -404, 10, -3 }, { -14429, 10, -4 }, { -8119, 10, -4 }, { -4939, 10, -4 }, { -14114, 10, -4 }, { 9311, 10, -4 }, { 2484, 10, -4 }, { -944, 10, -3 }, { -27793, 10, -4 }, { 16216, 10, -4 }, { 16128, 10, -4 }, { -23119, 10, -4 }, { -32296, 10, -4 }, { 2994, 10, -3 }, { 29854, 10, -4 }, { 3676, 10, -3 }, { -2557, 10, -4 }, { 5639, 10, -4 }, { -15903, 10, -4 }, { -24, 10, -1 }, { -9722, 10, -4 }, { -17608, 10, -4 }, { 12013, 10, -4 }, { -646, 10, -4 }, { 413, 10, -3 }, { -2433, 10, -4 }, { -35066, 10, -4 }, { 10924, 10, -4 }, { -26625, 10, -4 }, { -42945, 10, -4 }, { 35502, 10, -4 }, { 35163, 10, -4 }, { 47446, 10, -4 } }, z { { 25577, 10, -4 }, { -9839, 10, -4 }, { -4658, 10, -4 }, { -2972, 10, -4 }, { 2628, 10, -4 }, { -516, 10, -4 }, { -4869, 10, -4 }, { -1112, 10, -4 }, { 1279, 10, -4 }, { 4493, 10, -4 }, { -4214, 10, -4 }, { 9469, 10, -4 }, { -12724, 10, -4 }, { 515, 10, -3 }, { 795, 10, -4 }, { 8439, 10, -4 }, { -13755, 10, -4 }, { -3173, 10, -4 }, { -1534, 10, -3 }, { -917, 10, -4 }, { 7705, 10, -4 }, { -7253, 10, -4 }, { 13263, 10, -4 }, { -1406, 10, -4 }, { 5542, 10, -4 }, { 6561, 10, -4 }, { -9229, 10, -4 }, { 7934, 10, -4 }, { -765, 10, -3 }, { -21087, 10, -4 }, { 9048, 10, -4 }, { 1287, 10, -4 }, { 16572, 10, -4 }, { -22796, 10, -4 }, { -3978, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043C300F00000001" }, { 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 { 528211, 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 { 25372, 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 { "10165383 225 17688332478399286773", "104564 63 18055916485259055366", "11582403 64 15478422962067472784", "12035759 4 18121245120059548756", "13004483 165 18120364359274101739", "13052359 8 16895388387349680831", "13132413 78 18272360997242776356", "13134695 92 18199732696703891141", "13294875 104 17986667288636735697", "13878862 14 18335685149875027573", "13965767 371 17828457482996610221", "14790565 3 18265618869367528444", "14817 1 15300625983357926336", "14955137 171 18338518650767870826", "16945 1 15958642538700908860", "17093844 170 17473819525131453797", "17357779 13 17910090444368833367", "18785283 64 18189339133466539419", "20465049 17 18124340421285326231", "20600515 1 18270683060731427079", "20671657 1 18269554000139565559", "21041028 32 18266455417200123175", "21330990 113 18198314387050283408", "21524375 3 17838338840870412183", "2255824 54 18339078310570595647", "23419403 2 17412141449238557392", "23559900 14 18410283740780579995", "2803657 2 17702408245758621169", "350125 39 17832140902409545198", "5895379 119 15051470305412091611", "6442390 28 17472716087739805251", "81228 2 17833557799108895698", "84936 182 18054225702969300709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3705, 10, -1 }, { 553, 10, -2 }, { 443, 10, -2 }, { 148, 10, -2 }, { 119, 10, -1 }, { 19, 10, -1 }, { -9, 10, -1 }, { -285, 10, -2 }, { -2, 10, -2 }, { -354, 10, -2 }, { 72, 10, -2 }, { -3, 10, -1 }, { 88, 10, -2 }, { -72, 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 { 766176, 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 { 2176, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 20, 82, 26, 79, 100, 14, 58, 56, 48, 38, 18, 13, 95, 16, 57, 46, 76, 17, 12, 52, 10, 99, 42, 37, 39, 84, 91, 33, 75, 67, 28, 96, 53, 5, 36, 97, 70, 21, 24, 22, 85, 90, 64, 19, 93, 71, 60, 15, 55, 94, 11, 81, 4, 86, 59, 35, 78, 45, 29, 80, 30, 61, 72, 87, 49, 47, 88, 63, 32, 77, 41, 27, 101, 74, 54, 31, 68, 69, 89, 23, 9, 73, 66, 2, 50, 51, 98, 34, 43, 40, 83, 25, 92, 3, 44, 62, 7, 8, 65, 6 } } } } }, 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 { "21", "1 -0.11", "10 -0.15", "11 -0.15", "12 0.11", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.36", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 0.28", "7 0.08" } }, { 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 { 5, 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 { "5", "1 1 hydrophobe", "1 2 acceptor", "1 9 hydrophobe", "6 6 7 10 11 14 15 rings", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }