PC-Compounds ::= { { id { id cid 16737473 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18 }, aid2 { 6, 13, 8, 14, 9, 15, 17, 6, 7, 11, 8, 9, 12, 10, 10, 19, 20, 21, 22, 16, 23, 24, 25, 26, 27, 28, 29, 30, 31, 17, 18, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, triple, single, single, single, 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 }, conformers { { x { { 27286, 10, -4 }, { 38205, 10, -4 }, { -531, 10, -3 }, { -48866, 10, -4 }, { 5257, 10, -4 }, { 19116, 10, -4 }, { -3032, 10, -4 }, { 24687, 10, -4 }, { 2538, 10, -4 }, { 16398, 10, -4 }, { -53, 10, -3 }, { -17285, 10, -4 }, { 31309, 10, -4 }, { 43072, 10, -4 }, { -8887, 10, -4 }, { -29227, 10, -4 }, { -43579, 10, -4 }, { -5115, 10, -3 }, { 20097, 10, -4 }, { -8698, 10, -4 }, { 6715, 10, -4 }, { -4315, 10, -4 }, { 37307, 10, -4 }, { 22617, 10, -4 }, { 37446, 10, -4 }, { 54008, 10, -4 }, { 40269, 10, -4 }, { 40063, 10, -4 }, { -15518, 10, -4 }, { 3, 10, -3 }, { -14189, 10, -4 }, { -49301, 10, -4 }, { -48072, 10, -4 }, { -61866, 10, -4 } }, y { { 20507, 10, -4 }, { -4848, 10, -4 }, { -23976, 10, -4 }, { 13282, 10, -4 }, { 11153, 10, -4 }, { 9591, 10, -4 }, { -58, 10, -4 }, { -3179, 10, -4 }, { -12829, 10, -4 }, { -14391, 10, -4 }, { 24948, 10, -4 }, { 1475, 10, -4 }, { 251, 10, -2 }, { -18237, 10, -4 }, { -29849, 10, -4 }, { 2742, 10, -4 }, { 4249, 10, -4 }, { -5682, 10, -4 }, { -24577, 10, -4 }, { 26161, 10, -4 }, { 32768, 10, -4 }, { 26929, 10, -4 }, { 34148, 10, -4 }, { 27545, 10, -4 }, { 17545, 10, -4 }, { -17683, 10, -4 }, { -24006, 10, -4 }, { -23165, 10, -4 }, { -38316, 10, -4 }, { -33534, 10, -4 }, { -22679, 10, -4 }, { -15805, 10, -4 }, { -4897, 10, -4 }, { -36, 10, -2 } }, z { { 9, 10, -2 }, { 2193, 10, -4 }, { 2572, 10, -4 }, { 7128, 10, -4 }, { 1065, 10, -4 }, { 1301, 10, -4 }, { 1484, 10, -4 }, { 1955, 10, -4 }, { 2141, 10, -4 }, { 2375, 10, -4 }, { 365, 10, -4 }, { 125, 10, -3 }, { -11981, 10, -4 }, { 2868, 10, -4 }, { -9914, 10, -4 }, { 1038, 10, -4 }, { 783, 10, -4 }, { -7522, 10, -4 }, { 2904, 10, -4 }, { 7564, 10, -4 }, { 2838, 10, -4 }, { -9718, 10, -4 }, { -10667, 10, -4 }, { -18167, 10, -4 }, { -16987, 10, -4 }, { 2966, 10, -4 }, { -6012, 10, -4 }, { 12176, 10, -4 }, { -7937, 10, -4 }, { -15084, 10, -4 }, { -16259, 10, -4 }, { -3828, 10, -4 }, { -17985, 10, -4 }, { -6844, 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 "00FF64C100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699828, 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 { 25378, 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 { "10967382 1 18410292523407944992", "11471102 20 18335419071221857648", "11578080 2 17057514031133812843", "12236239 1 17917706882111345449", "12507560 14 18342454803510398864", "12715332 25 18273207586609994574", "13140716 1 18337382851024539290", "13836976 161 18412822474052000591", "13862211 1 18337946784219912234", "14178342 30 17908405193759975544", "14251717 144 18411132529027602503", "14790565 3 18339371781412472048", "15099037 51 18410013213015844582", "15196674 1 18410292545041017531", "15442244 35 18339919419490517219", "16945 1 18410018702300326146", "18186145 218 18410290302878198077", "19591789 44 18410570686970268575", "20612939 158 18334576849768295293", "20645477 70 18335138695888507203", "20671657 1 18338796831066802313", "21267235 1 18411987940542327291", "21421861 104 17611189252272422843", "21501502 16 18265891556851025318", "21524375 3 18410570708513689827", "21709351 56 18337102368227342109", "221490 88 18263086664060457931", "23184049 59 18409729547383903137", "2334 1 18121781892282421210", "23402539 116 18201710713500479007", "23557571 272 14548743863328486235", "23558518 356 17467346059769186568", "23559900 14 18127421262137543916", "25147074 1 18191572259010432402", "2748010 2 18266745873254259810", "29717793 49 18059850645923170861", "3060560 45 18341048514984988159", "335352 9 18410575055004762910", "34934 24 18338514240099773090", "350125 39 18337112259321428552", "465052 167 18260554381106820715", "5104073 3 18410577305799527385", "633830 44 17967246512182281265", "69090 78 18412257359065861619", "7164475 11 17983284121644834423", "7832392 63 18267302208752180532", "8272917 22 18270407066823302909", "9999458 23 18040436585727078238" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34695, 10, -2 }, { 841, 10, -2 }, { 296, 10, -2 }, { 82, 10, -2 }, { 783, 10, -2 }, { 34, 10, -2 }, { -17, 10, -2 }, { -72, 10, -2 }, { -2, 10, -1 }, { -182, 10, -2 }, { -67, 10, -2 }, { 3, 10, -2 }, { -4, 10, -2 }, { -12, 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 { 716541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2006, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.15", "11 0.14", "12 -0.07", "13 0.28", "14 0.28", "15 0.28", "16 -0.1", "17 0.61", "18 0.06", "19 0.15", "2 -0.36", "3 -0.36", "4 -0.57", "5 -0.14", "6 0.08", "7 0.07", "8 0.08", "9 0.08" } }, { 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 { 3, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 18, 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 } } }