PC-Compounds ::= { { id { id cid 11786705 }, 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 }, element { cl, s, o, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 36, 36, 37, 38, 39, 39, 40, 40 }, aid2 { 41, 38, 41, 20, 26, 35, 31, 32, 11, 37, 35, 15, 16, 17, 12, 20, 52, 21, 22, 25, 34, 13, 14, 42, 15, 43, 44, 16, 45, 46, 47, 48, 49, 50, 18, 19, 51, 53, 54, 55, 56, 57, 58, 21, 23, 24, 28, 24, 59, 27, 34, 60, 61, 29, 31, 62, 30, 65, 33, 66, 32, 63, 64, 33, 35, 67, 68, 69, 70, 71, 36, 37, 72, 38, 39, 40, 73, 41, 74 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single } }, stereo { tetrahedral { center 26, above 4, top 29, bottom 31, below 62, parity any, type tetrahedral } }, 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 }, conformers { { x { { -60998, 10, -4 }, { -4039, 10, -3 }, { -23353, 10, -4 }, { 63137, 10, -4 }, { 83929, 10, -4 }, { -1197, 10, -4 }, { 53195, 10, -4 }, { -50258, 10, -4 }, { -2678, 10, -3 }, { 4284, 10, -4 }, { 5768, 10, -4 }, { -41076, 10, -4 }, { -44567, 10, -4 }, { -48299, 10, -4 }, { -42602, 10, -4 }, { -46213, 10, -4 }, { -48699, 10, -4 }, { -53416, 10, -4 }, { -56496, 10, -4 }, { -18717, 10, -4 }, { -4334, 10, -4 }, { 17023, 10, -4 }, { 2877, 10, -4 }, { 16412, 10, -4 }, { 542, 10, -4 }, { 75737, 10, -4 }, { 28242, 10, -4 }, { 28917, 10, -4 }, { 86735, 10, -4 }, { 40213, 10, -4 }, { 78127, 10, -4 }, { 87679, 10, -4 }, { 40522, 10, -4 }, { -3439, 10, -4 }, { 52468, 10, -4 }, { -16262, 10, -4 }, { -14304, 10, -4 }, { -23965, 10, -4 }, { -21851, 10, -4 }, { -33873, 10, -4 }, { -44719, 10, -4 }, { -44514, 10, -4 }, { -38526, 10, -4 }, { -55062, 10, -4 }, { -59049, 10, -4 }, { -44885, 10, -4 }, { -46, 10, -1 }, { -31917, 10, -4 }, { -35774, 10, -4 }, { -52378, 10, -4 }, { -38144, 10, -4 }, { -22528, 10, -4 }, { -63203, 10, -4 }, { -46286, 10, -4 }, { -54454, 10, -4 }, { -6676, 10, -3 }, { -51623, 10, -4 }, { -57171, 10, -4 }, { -1016, 10, -4 }, { 9146, 10, -4 }, { -7273, 10, -4 }, { 76486, 10, -4 }, { 84716, 10, -4 }, { 96156, 10, -4 }, { 2791, 10, -3 }, { 29307, 10, -4 }, { 69011, 10, -4 }, { 85404, 10, -4 }, { 80654, 10, -4 }, { 97743, 10, -4 }, { 49684, 10, -4 }, { -25442, 10, -4 }, { -12191, 10, -4 }, { -34467, 10, -4 } }, y { { -56458, 10, -4 }, { -41251, 10, -4 }, { 403, 10, -3 }, { 8443, 10, -4 }, { -7064, 10, -4 }, { -42177, 10, -4 }, { 27097, 10, -4 }, { 40756, 10, -4 }, { 15017, 10, -4 }, { -1319, 10, -4 }, { -33067, 10, -4 }, { 16335, 10, -4 }, { 29162, 10, -4 }, { 16076, 10, -4 }, { 41675, 10, -4 }, { 29027, 10, -4 }, { 52986, 10, -4 }, { 64946, 10, -4 }, { 51895, 10, -4 }, { 8773, 10, -4 }, { 8509, 10, -4 }, { 1388, 10, -4 }, { 17745, 10, -4 }, { 13369, 10, -4 }, { -12895, 10, -4 }, { 12474, 10, -4 }, { 18468, 10, -4 }, { -5779, 10, -4 }, { 6627, 10, -4 }, { 11409, 10, -4 }, { 58, 10, -2 }, { -754, 10, -3 }, { -528, 10, -4 }, { -24303, 10, -4 }, { 16607, 10, -4 }, { -27343, 10, -4 }, { -38662, 10, -4 }, { -46087, 10, -4 }, { -57466, 10, -4 }, { -6228, 10, -3 }, { -54396, 10, -4 }, { 7753, 10, -4 }, { 30028, 10, -4 }, { 28664, 10, -4 }, { 14651, 10, -4 }, { 7542, 10, -4 }, { 49983, 10, -4 }, { 43204, 10, -4 }, { 29853, 10, -4 }, { 27851, 10, -4 }, { 54641, 10, -4 }, { 19102, 10, -4 }, { 63155, 10, -4 }, { 67775, 10, -4 }, { 73795, 10, -4 }, { 48415, 10, -4 }, { 45312, 10, -4 }, { 61696, 10, -4 }, { 26759, 10, -4 }, { -15705, 10, -4 }, { -1037, 10, -3 }, { 23388, 10, -4 }, { 6826, 10, -4 }, { 11886, 10, -4 }, { 27781, 10, -4 }, { -1508, 10, -3 }, { 4357, 10, -4 }, { 11399, 10, -4 }, { -14188, 10, -4 }, { -11712, 10, -4 }, { -6208, 10, -4 }, { -21941, 10, -4 }, { -62209, 10, -4 }, { -71091, 10, -4 } }, z { { 1939, 10, -3 }, { 4362, 10, -4 }, { -2568, 10, -3 }, { 2613, 10, -4 }, { 18496, 10, -4 }, { -344, 10, -3 }, { 11731, 10, -4 }, { 6023, 10, -4 }, { -5801, 10, -4 }, { -16351, 10, -4 }, { -11289, 10, -4 }, { -7514, 10, -4 }, { -15098, 10, -4 }, { 5977, 10, -4 }, { -6479, 10, -4 }, { 1389, 10, -3 }, { 13893, 10, -4 }, { 5682, 10, -4 }, { 26966, 10, -4 }, { -15294, 10, -4 }, { -12279, 10, -4 }, { -11886, 10, -4 }, { -5068, 10, -4 }, { -4737, 10, -4 }, { -24213, 10, -4 }, { 7866, 10, -4 }, { 974, 10, -4 }, { -13614, 10, -4 }, { -641, 10, -4 }, { -672, 10, -4 }, { 21258, 10, -4 }, { 4663, 10, -4 }, { -7855, 10, -4 }, { -15406, 10, -4 }, { 5198, 10, -4 }, { -10519, 10, -4 }, { -3057, 10, -4 }, { 4194, 10, -4 }, { 11663, 10, -4 }, { 17604, 10, -4 }, { 14448, 10, -4 }, { -13417, 10, -4 }, { -2421, 10, -3 }, { -18296, 10, -4 }, { 4247, 10, -4 }, { 11964, 10, -4 }, { -12735, 10, -4 }, { -4478, 10, -4 }, { 17172, 10, -4 }, { 22855, 10, -4 }, { 16464, 10, -4 }, { 2464, 10, -4 }, { 1081, 10, -4 }, { -2127, 10, -4 }, { 12075, 10, -4 }, { 25329, 10, -4 }, { 34229, 10, -4 }, { 31838, 10, -4 }, { -522, 10, -4 }, { -30404, 10, -4 }, { -31378, 10, -4 }, { 8374, 10, -4 }, { -11386, 10, -4 }, { 1304, 10, -4 }, { 6561, 10, -4 }, { -19176, 10, -4 }, { 27127, 10, -4 }, { 27222, 10, -4 }, { -479, 10, -4 }, { 3711, 10, -4 }, { -9277, 10, -4 }, { -12321, 10, -4 }, { 12888, 10, -4 }, { 23869, 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 "00B3D9D100000019" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686742, 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 { 71141, 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 { "10985338 8 16269103398904532341", "11093857 5 18339380594574100391", "11136131 41 17692532213212282072", "11456790 92 17756722081022594219", "13008946 335 18268999687175751897", "14017579 89 18056211176046172841", "15347590 135 18272379629650196937", "15439362 3 18126566713103435500", "15444296 121 18410572907769534684", "15664458 50 18412543244868971424", "19301679 30 18118970428303167262", "21033648 29 18267595623490847260", "21365058 113 9438244634122337753", "22223350 30 18265068971708885558", "22889206 1 17760933939956292267", "22899556 56 18342179989827952527", "255183 451 8212984060443037557", "3388396 114 11574824447433600787", "4058900 60 18270401568469475556", "4144715 1 18340200908259829104", "42626532 9 18127398167649435992", "54728670 133 18342175626415389335", "563151 248 18113332003820878546", "79837 15 18410016537773848807", "9896288 288 18410291440997662754" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80021, 10, -2 }, { 2052, 10, -2 }, { 1096, 10, -2 }, { 217, 10, -2 }, { 5297, 10, -2 }, { 591, 10, -2 }, { -12, 10, -2 }, { -1033, 10, -2 }, { -1514, 10, -2 }, { -351, 10, -1 }, { -77, 10, -1 }, { -112, 10, -2 }, { -8, 10, -2 }, { 138, 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 { 1718112, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4479, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 25, 53, 45, 95, 102, 11, 124, 75, 67, 101, 138, 28, 72, 74, 125, 134, 141, 63, 132, 50, 106, 56, 81, 117, 93, 137, 52, 84, 54, 31, 34, 69, 43, 58, 119, 21, 80, 111, 15, 19, 29, 98, 49, 37, 32, 82, 66, 61, 96, 115, 123, 20, 105, 73, 71, 100, 42, 104, 30, 103, 60, 85, 120, 136, 121, 110, 97, 10, 89, 109, 86, 65, 127, 77, 87, 116, 44, 39, 143, 14, 55, 70, 133, 24, 51, 122, 76, 92, 142, 108, 94, 99, 68, 40, 23, 64, 140, 7, 12, 118, 114, 128, 88, 129, 13, 139, 112, 22, 79, 36, 27, 78, 38, 131, 46, 18, 126, 35, 8, 26, 47, 135, 33, 62, 144, 16, 41, 4, 57, 1, 2, 48, 107, 113, 91, 83, 17, 3, 5, 6, 90, 130, 9, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.12", "10 0.05", "11 -0.41", "12 0.3", "15 0.27", "16 0.27", "17 0.27", "2 -0.08", "20 0.71", "21 -0.24", "22 -0.15", "23 -0.15", "25 0.44", "26 0.28", "27 -0.15", "28 -0.15", "3 -0.57", "30 0.09", "31 0.28", "32 0.28", "33 -0.15", "34 0.11", "35 0.63", "36 -0.15", "37 0.14", "38 0.04", "39 -0.15", "4 -0.43", "40 -0.15", "41 0.16", "5 -0.56", "52 0.37", "59 0.15", "6 -0.02", "65 0.15", "66 0.15", "7 -0.57", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 -0.81", "9 -0.73" } }, { 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 { 122, 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 { "14", "1 10 cation", "1 11 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "3 17 18 19 hydrophobe", "5 10 21 22 23 24 rings", "5 2 38 39 40 41 rings", "5 5 26 29 31 32 rings", "5 6 11 34 36 37 rings", "6 22 24 27 28 30 33 rings", "6 8 12 13 14 15 16 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }