PC-Compounds ::= { { id { id cid 63304919 }, 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 }, element { o, n, n, n, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 9, 7, 9, 24, 8, 19, 11, 35, 36, 6, 9, 20, 21, 11, 12, 8, 22, 23, 10, 14, 15, 13, 16, 25, 17, 26, 18, 27, 28, 29, 30, 17, 31, 32, 19, 33, 34 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -10122, 10, -4 }, { 7138, 10, -4 }, { 39171, 10, -4 }, { -23015, 10, -4 }, { -15251, 10, -4 }, { -29328, 10, -4 }, { 17794, 10, -4 }, { 31186, 10, -4 }, { -6088, 10, -4 }, { 34702, 10, -4 }, { -32774, 10, -4 }, { -39098, 10, -4 }, { -4599, 10, -3 }, { 47219, 10, -4 }, { 25556, 10, -4 }, { -52315, 10, -4 }, { -55762, 10, -4 }, { 55717, 10, -4 }, { 51261, 10, -4 }, { -1123, 10, -3 }, { -14945, 10, -4 }, { 15527, 10, -4 }, { 1772, 10, -3 }, { 948, 10, -3 }, { -36579, 10, -4 }, { -48814, 10, -4 }, { 50494, 10, -4 }, { 30259, 10, -4 }, { 16435, 10, -4 }, { 22943, 10, -4 }, { -59922, 10, -4 }, { -66052, 10, -4 }, { 65519, 10, -4 }, { 57509, 10, -4 }, { -2573, 10, -3 }, { -13298, 10, -4 } }, y { { -11947, 10, -4 }, { -5294, 10, -4 }, { -13841, 10, -4 }, { 202, 10, -2 }, { -6164, 10, -4 }, { -2783, 10, -4 }, { -6473, 10, -4 }, { -3242, 10, -4 }, { -8173, 10, -4 }, { 9918, 10, -4 }, { 10038, 10, -4 }, { -12699, 10, -4 }, { 12945, 10, -4 }, { 1236, 10, -3 }, { 2128, 10, -3 }, { -9792, 10, -4 }, { 3029, 10, -4 }, { 1715, 10, -4 }, { -11078, 10, -4 }, { 1493, 10, -4 }, { -15505, 10, -4 }, { -132, 10, -4 }, { -16802, 10, -4 }, { -2404, 10, -4 }, { -22746, 10, -4 }, { 22894, 10, -4 }, { 22484, 10, -4 }, { 30913, 10, -4 }, { 20691, 10, -4 }, { 2149, 10, -3 }, { -17513, 10, -4 }, { 5291, 10, -4 }, { 3379, 10, -4 }, { -19722, 10, -4 }, { 29419, 10, -4 }, { 18377, 10, -4 } }, z { { -13964, 10, -4 }, { 63, 10, -4 }, { -1061, 10, -4 }, { 48, 10, -4 }, { 8984, 10, -4 }, { 5289, 10, -4 }, { -9612, 10, -4 }, { -3645, 10, -4 }, { -2992, 10, -4 }, { -111, 10, -3 }, { 1015, 10, -4 }, { 6182, 10, -4 }, { -2369, 10, -4 }, { 4431, 10, -4 }, { -4133, 10, -4 }, { 2798, 10, -4 }, { -1478, 10, -4 }, { 7229, 10, -4 }, { 4323, 10, -4 }, { 15733, 10, -4 }, { 1475, 10, -3 }, { -18252, 10, -4 }, { -13308, 10, -4 }, { 9521, 10, -4 }, { 9473, 10, -4 }, { -5717, 10, -4 }, { 6628, 10, -4 }, { -1852, 10, -4 }, { 1883, 10, -4 }, { -1476, 10, -3 }, { 3487, 10, -4 }, { -4114, 10, -4 }, { 1155, 10, -3 }, { 6317, 10, -4 }, { -3117, 10, -4 }, { 2109, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C5F4D700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554544, 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 { 35521, 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 { "10 15 18341321289228233112", "10354089 29 18411418432331873094", "10688039 33 18040433270202736980", "11128504 68 14548736226897673944", "12107183 9 17613430043683975786", "12166972 35 17918278649564294520", "12507557 5 18410856564024739617", "12596602 18 17821726169610402640", "12670546 56 18259701177141904394", "12730499 353 11095884891222940260", "128620 24 15913332377083826421", "13533116 47 17895470323927392859", "13583140 156 18339084885970405547", "13675066 3 18412826897873485970", "13914758 101 16950832645040086599", "14251764 18 18259979393208842264", "14251764 38 18411424994404448985", "14341114 176 18334581247825037432", "15188451 53 17241329212950867035", "15196674 1 18409731763592776757", "17802600 8 18410575084695110705", "18222031 100 15357980091844465031", "19489759 90 17894911828413641427", "20157964 124 18343864385875566071", "21033648 29 17845638279550272008", "21315764 268 18335413578059393772", "22950370 63 8070025575478349207", "23175994 123 12468360159082689367", "23227448 37 18129662036004354071", "23402539 116 18408881854516675359", "23559900 14 18335139795220806603", "314173 85 15430035456968283918", "351380 180 18408323289271123977", "3545911 37 17989210360880464910", "4214541 1 18335140886337561523", "4325135 7 17775563165576024119", "5104073 3 18410298003480182441", "542803 24 17385446530976644542", "7495541 125 17775002452794395651", "9971528 1 17531250564986945654", "9981440 41 18187652362861434683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 1421, 10, -2 }, { 177, 10, -2 }, { 89, 10, -2 }, { 91, 10, -2 }, { 69, 10, -2 }, { -9, 10, -2 }, { 39, 10, -2 }, { 226, 10, -2 }, { 17, 10, -2 }, { -8, 10, -2 }, { 11, 10, -2 }, { -17, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 783446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2064, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 66, 98, 5, 38, 9, 109, 42, 94, 18, 116, 114, 81, 88, 126, 140, 28, 150, 8, 58, 51, 154, 118, 54, 17, 33, 141, 24, 75, 124, 90, 56, 47, 143, 19, 65, 102, 53, 134, 74, 130, 137, 96, 41, 7, 112, 101, 106, 32, 121, 45, 71, 70, 89, 39, 95, 113, 15, 30, 110, 127, 4, 36, 97, 93, 10, 69, 73, 107, 100, 57, 37, 125, 44, 128, 43, 55, 148, 79, 13, 83, 16, 49, 80, 50, 14, 119, 12, 147, 120, 123, 149, 85, 99, 117, 146, 40, 122, 23, 21, 92, 46, 131, 11, 67, 84, 78, 59, 29, 82, 105, 111, 152, 138, 68, 87, 52, 91, 115, 72, 62, 144, 135, 151, 27, 76, 136, 2, 133, 35, 139, 64, 25, 77, 61, 104, 34, 60, 103, 48, 26, 153, 145, 22, 3, 63, 20, 6, 142, 31, 132, 86, 129, 108 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.14", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.73", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "3 -0.62", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "4 -0.9", "5 0.2", "6 -0.14", "7 0.44", "8 0.17", "9 0.57" } }, { 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 { 5, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 3 8 10 14 18 19 rings", "6 6 11 12 13 16 17 rings" } } }, count { heavy-atom 19, 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 2 } } }