PC-Compounds ::= { { id { id cid 2955451 }, 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 }, element { s, 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, 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, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 18, 22, 16, 17, 19, 30, 23, 28, 33, 28, 12, 13, 16, 14, 15, 17, 16, 18, 42, 23, 25, 26, 14, 34, 35, 15, 36, 37, 38, 39, 40, 41, 19, 20, 24, 21, 28, 22, 27, 23, 29, 47, 31, 43, 44, 32, 45, 46, 48, 49, 50, 30, 51, 58, 52, 53, 54, 55, 56, 57, 59, 60, 61 }, order { single, single, double, double, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 14362, 10, -4 }, { 5675, 10, -4 }, { -54504, 10, -4 }, { -31865, 10, -4 }, { 28182, 10, -4 }, { 3455, 10, -3 }, { 45049, 10, -4 }, { -5779, 10, -4 }, { -32102, 10, -4 }, { 17612, 10, -4 }, { 10673, 10, -4 }, { -7902, 10, -4 }, { -1643, 10, -3 }, { -21435, 10, -4 }, { -29947, 10, -4 }, { 5846, 10, -4 }, { -44016, 10, -4 }, { 21459, 10, -4 }, { -43599, 10, -4 }, { 30046, 10, -4 }, { 30939, 10, -4 }, { 2292, 10, -3 }, { 2101, 10, -3 }, { -53248, 10, -4 }, { 1623, 10, -4 }, { 8351, 10, -4 }, { 39504, 10, -4 }, { 37195, 10, -4 }, { -47039, 10, -4 }, { -34041, 10, -4 }, { 717, 10, -3 }, { -1587, 10, -4 }, { 4133, 10, -3 }, { -132, 10, -4 }, { -8017, 10, -4 }, { -16597, 10, -4 }, { -14696, 10, -4 }, { -21484, 10, -4 }, { -23459, 10, -4 }, { -37958, 10, -4 }, { -30362, 10, -4 }, { 24711, 10, -4 }, { -195, 10, -4 }, { -8063, 10, -4 }, { 17845, 10, -4 }, { 4876, 10, -4 }, { -63483, 10, -4 }, { 37074, 10, -4 }, { 50068, 10, -4 }, { 38388, 10, -4 }, { -51476, 10, -4 }, { 16257, 10, -4 }, { 9465, 10, -4 }, { -171, 10, -4 }, { 1938, 10, -4 }, { -3076, 10, -4 }, { -11309, 10, -4 }, { -25565, 10, -4 }, { 38213, 10, -4 }, { 52152, 10, -4 }, { 38567, 10, -4 } }, y { { 342, 10, -4 }, { -43993, 10, -4 }, { -1314, 10, -3 }, { 8957, 10, -4 }, { 31346, 10, -4 }, { -27513, 10, -4 }, { -9341, 10, -4 }, { -22747, 10, -4 }, { -17124, 10, -4 }, { -24506, 10, -4 }, { 34125, 10, -4 }, { -14829, 10, -4 }, { -22421, 10, -4 }, { -18081, 10, -4 }, { -25532, 10, -4 }, { -29361, 10, -4 }, { -9776, 10, -4 }, { -11267, 10, -4 }, { 2237, 10, -4 }, { -6034, 10, -4 }, { 8126, 10, -4 }, { 12903, 10, -4 }, { 26339, 10, -4 }, { 832, 10, -3 }, { 2909, 10, -3 }, { 47885, 10, -4 }, { 16724, 10, -4 }, { -14015, 10, -4 }, { 19645, 10, -4 }, { 1959, 10, -3 }, { 31479, 10, -4 }, { 48603, 10, -4 }, { -36033, 10, -4 }, { -16639, 10, -4 }, { -4248, 10, -4 }, { -12153, 10, -4 }, { -28869, 10, -4 }, { -28465, 10, -4 }, { -11825, 10, -4 }, { -2398, 10, -3 }, { -35973, 10, -4 }, { -31418, 10, -4 }, { 18416, 10, -4 }, { 3408, 10, -3 }, { 52261, 10, -4 }, { 53778, 10, -4 }, { 5088, 10, -4 }, { 15423, 10, -4 }, { 14226, 10, -4 }, { 27364, 10, -4 }, { 26929, 10, -4 }, { 25791, 10, -4 }, { 4206, 10, -3 }, { 28445, 10, -4 }, { 42921, 10, -4 }, { 5899, 10, -3 }, { 44502, 10, -4 }, { 26053, 10, -4 }, { -46329, 10, -4 }, { -35299, 10, -4 }, { -33379, 10, -4 } }, z { { -15226, 10, -4 }, { -2061, 10, -3 }, { -6172, 10, -4 }, { 8284, 10, -4 }, { -20714, 10, -4 }, { 12891, 10, -4 }, { 2212, 10, -3 }, { -10169, 10, -4 }, { -1953, 10, -4 }, { -7326, 10, -4 }, { -5834, 10, -4 }, { 1913, 10, -4 }, { -20144, 10, -4 }, { 8149, 10, -4 }, { -13776, 10, -4 }, { -12388, 10, -4 }, { -646, 10, -4 }, { -504, 10, -3 }, { 7612, 10, -4 }, { 4096, 10, -4 }, { 2792, 10, -4 }, { -734, 10, -3 }, { -11786, 10, -4 }, { 15174, 10, -4 }, { 4485, 10, -4 }, { -10034, 10, -4 }, { 11347, 10, -4 }, { 13745, 10, -4 }, { 20961, 10, -4 }, { 16462, 10, -4 }, { 18376, 10, -4 }, { -21443, 10, -4 }, { 22193, 10, -4 }, { 9393, 10, -4 }, { -799, 10, -4 }, { -24033, 10, -4 }, { -28785, 10, -4 }, { 11701, 10, -4 }, { 1687, 10, -3 }, { -21075, 10, -4 }, { -10465, 10, -4 }, { -5041, 10, -4 }, { 3116, 10, -4 }, { 338, 10, -3 }, { -1331, 10, -3 }, { -1478, 10, -4 }, { 16436, 10, -4 }, { 21941, 10, -4 }, { 9878, 10, -4 }, { 9026, 10, -4 }, { 27593, 10, -4 }, { 20238, 10, -4 }, { 19991, 10, -4 }, { 25909, 10, -4 }, { -30115, 10, -4 }, { -24551, 10, -4 }, { -18524, 10, -4 }, { 18134, 10, -4 }, { 20259, 10, -4 }, { 20781, 10, -4 }, { 3244, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002D18BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 974249, 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 { 45674, 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 { "10190108 129 18261675866742007050", "10439779 11 18272646883098185401", "10483366 6 17980521981538012990", "11513181 2 17560531607559116573", "12156800 1 16960998496973877486", "12422481 6 18054218834974184378", "12633257 1 18260836973049256579", "12978246 48 18271253828104984697", "13122387 1 18270133313924036053", "13583140 156 17968662747562787059", "13965767 371 18129085754689288994", "14117953 113 18052546469773421733", "14725015 67 17329164477104063169", "15276724 80 18337673006842655710", "15297060 5 17344939388722173577", "15775530 1 17478038364010865438", "19319366 153 17472134454557119191", "1979834 28 17985280586010903617", "20739085 24 18410575072184580078", "21033648 29 17632571635097238818", "23559900 14 17558848195260045271", "238918 7 17620182140226614863", "3534868 343 17695888300731392718", "38570 142 17826534437317587412", "474144 1 18338523048561057225", "513202 73 17829600666010445682", "5895379 119 18059027162578496341", "6371009 1 18271796978333102559", "7064713 232 17988362559873774153", "86090 222 16678375561304698541" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63755, 10, -2 }, { 93, 10, -1 }, { 66, 10, -1 }, { 239, 10, -2 }, { 905, 10, -2 }, { 358, 10, -2 }, { -13, 10, -2 }, { -194, 10, -2 }, { -644, 10, -2 }, { -298, 10, -2 }, { 352, 10, -2 }, { -92, 10, -2 }, { 1, 10, -1 }, { -367, 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 { 1320729, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3685, 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 { 1, 22, 27, 80, 73, 34, 79, 84, 108, 28, 68, 26, 47, 107, 40, 78, 90, 87, 81, 65, 66, 2, 12, 105, 56, 5, 104, 57, 103, 25, 36, 48, 13, 29, 96, 50, 7, 88, 32, 74, 110, 55, 86, 10, 91, 33, 53, 3, 9, 16, 49, 35, 93, 75, 58, 6, 17, 70, 71, 4, 38, 21, 106, 51, 23, 98, 31, 30, 67, 76, 37, 63, 18, 102, 20, 97, 69, 19, 62, 95, 77, 59, 83, 11, 92, 15, 44, 46, 14, 45, 60, 109, 101, 100, 89, 39, 61, 82, 64, 99, 72, 54, 43, 24, 42, 52, 41, 8, 85, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 -0.49", "11 -0.66", "12 0.3", "13 0.3", "14 0.3", "15 0.3", "16 0.5", "17 0.71", "18 0.1", "19 0.05", "2 -0.38", "20 -0.09", "21 -0.18", "22 -0.05", "23 0.71", "24 -0.15", "25 0.3", "26 0.3", "27 0.18", "28 0.81", "29 -0.15", "3 -0.57", "30 -0.01", "33 0.28", "4 -0.28", "42 0.37", "47 0.15", "5 -0.57", "51 0.15", "58 0.15", "6 -0.43", "7 -0.57", "8 -0.66", "9 -0.66" } }, { 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 { "9", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "5 1 18 20 21 22 rings", "5 4 19 24 29 30 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 33, 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 5 } } }