PC-Compounds ::= { { id { id cid 54728819 }, 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 }, element { cl, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 9, 29, 11, 12, 15, 11, 15, 23, 12, 15, 24, 9, 11, 12, 13, 14, 16, 17, 14, 21, 22, 18, 25, 19, 26, 20, 27, 20, 28 }, order { single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 9, lbottom 21, right 14, rtop 22, rbottom 10, parity opposite, type planar } }, 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 }, conformers { { x { { -68421, 10, -4 }, { 11052, 10, -4 }, { 9961, 10, -4 }, { 36134, 10, -4 }, { 55981, 10, -4 }, { 32983, 10, -4 }, { 45884, 10, -4 }, { 21895, 10, -4 }, { 10687, 10, -4 }, { -27499, 10, -4 }, { 20733, 10, -4 }, { 35022, 10, -4 }, { -2541, 10, -4 }, { -14131, 10, -4 }, { 45679, 10, -4 }, { -29043, 10, -4 }, { -38609, 10, -4 }, { -41696, 10, -4 }, { -51263, 10, -4 }, { -52806, 10, -4 }, { -4412, 10, -4 }, { -14109, 10, -4 }, { 32657, 10, -4 }, { 55073, 10, -4 }, { -20797, 10, -4 }, { -37588, 10, -4 }, { -42768, 10, -4 }, { -59831, 10, -4 }, { 20129, 10, -4 } }, y { { 13359, 10, -4 }, { -24766, 10, -4 }, { 17049, 10, -4 }, { -22803, 10, -4 }, { 18698, 10, -4 }, { 1768, 10, -3 }, { -1966, 10, -4 }, { -3633, 10, -4 }, { -10973, 10, -4 }, { -5593, 10, -4 }, { 11167, 10, -4 }, { -10593, 10, -4 }, { -4997, 10, -4 }, { -11787, 10, -4 }, { 11949, 10, -4 }, { 7842, 10, -4 }, { -13164, 10, -4 }, { 13704, 10, -4 }, { -7302, 10, -4 }, { 6131, 10, -4 }, { 5276, 10, -4 }, { -22616, 10, -4 }, { 27827, 10, -4 }, { -6306, 10, -4 }, { 14097, 10, -4 }, { -23643, 10, -4 }, { 24163, 10, -4 }, { -13322, 10, -4 }, { -2809, 10, -3 } }, z { { -546, 10, -4 }, { 1195, 10, -4 }, { -779, 10, -4 }, { 967, 10, -4 }, { -1117, 10, -4 }, { -949, 10, -4 }, { -92, 10, -4 }, { 12, 10, -3 }, { 527, 10, -4 }, { 391, 10, -4 }, { -569, 10, -4 }, { 381, 10, -4 }, { 314, 10, -4 }, { 697, 10, -4 }, { -747, 10, -4 }, { 3815, 10, -4 }, { -3325, 10, -4 }, { 3524, 10, -4 }, { -3616, 10, -4 }, { -191, 10, -4 }, { -1771, 10, -4 }, { 1703, 10, -4 }, { -1425, 10, -4 }, { 64, 10, -4 }, { 71, 10, -2 }, { -6038, 10, -4 }, { 6286, 10, -4 }, { -6533, 10, -4 }, { 1312, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343187300000001" }, { 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 { 696114, 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 { 40637, 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 { "10411042 1 17905607697415391810", "10595046 47 18413668015826583999", "11471102 20 18409729564970084062", "11578080 2 13552630412482802892", "12107183 9 17764310539864492955", "12236239 1 18130786767548327023", "12403259 415 17822568309786510815", "12788726 201 17346043269028386193", "13167372 99 18269839718718349961", "13167823 11 18413668006989047943", "13785724 45 17763745390830956050", "14251764 18 18334007320462760816", "14341114 176 18409455773742600507", "14528608 73 18341894112314246975", "14790565 3 18191874641915106620", "15196674 1 18411138034627049737", "17834072 33 18342455958677441919", "200 152 18202560688140144067", "20157964 124 18411136901320218575", "20281389 69 18187645757254330845", "20612939 158 18410858728630052546", "20645477 70 18342460305364024982", "21267235 1 18340213998465273459", "212847 35 18343299258194143744", "21421861 104 17895459346755511578", "21652331 79 18408322168622432261", "23402539 116 18201714076950177077", "23402655 69 18342737437790877343", "23559900 14 18342171150922355579", "245318 6 17172381127843313068", "29717793 49 17775288222653850318", "300161 21 18411696595419345625", "3004659 81 18410013196057248642", "335352 9 18410295805464637894", "34797466 226 17418100961212017461", "34934 24 18411978105024982390", "351380 180 18410292506370396585", "3545911 37 18410857672579709665", "4073 2 18041284356431699899", "4214541 1 18411699889965281735", "4340502 62 16443060612842565720", "474 4 18114746030970307013", "5104073 3 18407760339592133523", "542803 24 18334293167447211699", "543358 83 18411421687516364850", "77779 3 18411419510031320611", "8272917 22 18412546479195408462", "9971528 1 18040719151772948182", "9981440 41 17472976684754240793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38002, 10, -2 }, { 1438, 10, -2 }, { 217, 10, -2 }, { 62, 10, -2 }, { 868, 10, -2 }, { 24, 10, -2 }, { 0, 10, 0 }, { -597, 10, -2 }, { -68, 10, -2 }, { -157, 10, -2 }, { 1, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -46, 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 { 811186, 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 { 2098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 2 } } } } }, 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 { "29", "1 -0.18", "10 0.03", "11 0.62", "12 0.62", "13 -0.15", "14 -0.18", "15 0.69", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.18", "21 0.15", "22 0.15", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.49", "8 0.03", "9 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 { 24, 10, -1 } }, { 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 { "8", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 10 16 17 18 19 20 rings", "6 6 7 8 11 12 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }