PC-Compounds ::= { { id { id cid 66879527 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17 }, aid2 { 5, 11, 6, 11, 24, 7, 16, 25, 10, 11, 10, 7, 18, 19, 20, 21, 9, 10, 22, 23, 12, 13, 14, 26, 15, 27, 17, 28, 17, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -702, 10, -3 }, { -25626, 10, -4 }, { -5187, 10, -3 }, { -382, 10, -3 }, { 8188, 10, -4 }, { -31421, 10, -4 }, { -45999, 10, -4 }, { 20069, 10, -4 }, { 27639, 10, -4 }, { 7757, 10, -4 }, { -12886, 10, -4 }, { 23014, 10, -4 }, { 39346, 10, -4 }, { 30097, 10, -4 }, { 4643, 10, -3 }, { -65703, 10, -4 }, { 41805, 10, -4 }, { -25729, 10, -4 }, { -30682, 10, -4 }, { -51579, 10, -4 }, { -46551, 10, -4 }, { 26618, 10, -4 }, { 16962, 10, -4 }, { -3171, 10, -3 }, { -51498, 10, -4 }, { 1392, 10, -3 }, { 43056, 10, -4 }, { 26498, 10, -4 }, { 55543, 10, -4 }, { -66414, 10, -4 }, { -71904, 10, -4 }, { -69847, 10, -4 }, { 47321, 10, -4 } }, y { { -27698, 10, -4 }, { -9054, 10, -4 }, { 16525, 10, -4 }, { -7076, 10, -4 }, { -2595, 10, -3 }, { 3115, 10, -4 }, { 4282, 10, -4 }, { -9999, 10, -4 }, { 832, 10, -4 }, { -14653, 10, -4 }, { -13209, 10, -4 }, { 13983, 10, -4 }, { -219, 10, -3 }, { 24113, 10, -4 }, { 7938, 10, -4 }, { 17951, 10, -4 }, { 2109, 10, -3 }, { 11803, 10, -4 }, { 2789, 10, -4 }, { -4476, 10, -4 }, { 4294, 10, -4 }, { -18599, 10, -4 }, { -6487, 10, -4 }, { -14689, 10, -4 }, { 16375, 10, -4 }, { 16482, 10, -4 }, { -12394, 10, -4 }, { 34353, 10, -4 }, { 5585, 10, -4 }, { 18532, 10, -4 }, { 966, 10, -3 }, { 27232, 10, -4 }, { 28975, 10, -4 } }, z { { 8947, 10, -4 }, { 3942, 10, -4 }, { -2719, 10, -4 }, { -5425, 10, -4 }, { 2187, 10, -4 }, { -168, 10, -3 }, { 2581, 10, -4 }, { -12386, 10, -4 }, { -5472, 10, -4 }, { -4876, 10, -4 }, { 1862, 10, -4 }, { -596, 10, -3 }, { 1481, 10, -4 }, { 506, 10, -4 }, { 7947, 10, -4 }, { 1604, 10, -4 }, { 746, 10, -3 }, { 1845, 10, -4 }, { -12618, 10, -4 }, { -97, 10, -3 }, { 13541, 10, -4 }, { -14329, 10, -4 }, { -22318, 10, -4 }, { 9827, 10, -4 }, { -12907, 10, -4 }, { -1136, 10, -3 }, { 1963, 10, -4 }, { 124, 10, -4 }, { 13366, 10, -4 }, { 12514, 10, -4 }, { -1958, 10, -4 }, { -2453, 10, -4 }, { 12495, 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 "03FC802700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 265429, 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 { 35761, 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 { "12107183 9 18262224557039878770", "122479 349 18339643463857966406", "12403259 327 15213316239235019261", "12403259 415 18338531818731294791", "12596602 18 13912333369382162461", "12633257 1 18042106813031055480", "12769317 202 18340757153315386697", "13103583 49 13118277024047742957", "13402501 40 18410291406696024517", "13955234 65 18118971287375598819", "14178000 29 9799688208038487883", "14251764 30 12757417307638067336", "14251764 38 18194962065922157413", "14461889 52 18040447581824239819", "14576447 43 9943532920722762924", "15061688 2 18342457070936964342", "15238133 3 18262520407435892708", "17810953 82 18409731750686827868", "17834072 32 18410574028249025129", "193927 3 11602810294259392489", "20567600 254 18333724711403745877", "20715895 44 18412261714326464169", "21315763 76 18272647918549729257", "21452121 103 18335699386789455083", "21475661 188 18410292536023925428", "22950370 63 9151183077226869735", "23016692 55 9151174285644989057", "23559900 14 18271812276553534278", "2838139 119 18202275918443768381", "2916195 48 18412544327801395273", "351380 180 18412824689759207348", "351380 3 10953460730450570985", "43658 37 18412265021683033071", "465052 167 11241973663720711721", "474 4 18413110550140016499", "56616090 13 18272085024203483431", "58807428 26 17822004311423732515", "6328613 192 18336274543763060164", "7062679 13 9222965758861458924", "8217 86 8358270275847257408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33378, 10, -2 }, { 1191, 10, -2 }, { 298, 10, -2 }, { 92, 10, -2 }, { 1693, 10, -2 }, { 67, 10, -2 }, { -4, 10, -2 }, { -1183, 10, -2 }, { 168, 10, -2 }, { 1, 10, -1 }, { 58, 10, -2 }, { -53, 10, -2 }, { 16, 10, -2 }, { 8, 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 { 675245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1963, 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, 12, 82, 102, 19, 46, 79, 72, 105, 92, 3, 61, 69, 68, 33, 47, 66, 97, 65, 37, 31, 39, 70, 98, 91, 51, 43, 40, 58, 56, 48, 49, 42, 20, 99, 23, 103, 83, 57, 10, 76, 44, 15, 27, 55, 94, 52, 90, 13, 63, 38, 54, 106, 5, 88, 32, 73, 8, 64, 75, 17, 104, 11, 77, 100, 53, 60, 101, 9, 29, 96, 50, 89, 21, 93, 2, 80, 35, 78, 71, 24, 18, 62, 6, 67, 84, 4, 41, 45, 28, 14, 81, 22, 34, 16, 36, 86, 30, 25, 7, 59, 95, 87, 85, 26, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.34", "11 0.46", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.27", "17 -0.15", "2 -0.85", "24 0.4", "25 0.36", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "33 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.27", "8 0.32", "9 -0.14" } }, { 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 { 6, 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 2 donor", "1 3 cation", "1 3 donor", "3 2 4 11 cation", "3 4 5 10 cation", "5 1 4 5 10 11 rings", "6 9 12 13 14 15 17 rings" } } }, count { heavy-atom 17, 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 3 } } }