PC-Compounds ::= { { id { id cid 2843335 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 6, 13, 10, 13, 4, 10, 13, 6, 8, 9, 20, 21, 10, 11, 12, 14, 22, 15, 23, 17, 24, 18, 25, 16, 26, 16, 27, 28, 19, 29, 19, 30, 31 }, order { single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 15149, 10, -4 }, { -9452, 10, -4 }, { -22761, 10, -4 }, { -9652, 10, -4 }, { 34378, 10, -4 }, { 19499, 10, -4 }, { -32635, 10, -4 }, { 41154, 10, -4 }, { 41159, 10, -4 }, { -22099, 10, -4 }, { -29471, 10, -4 }, { -45984, 10, -4 }, { -2235, 10, -4 }, { 54953, 10, -4 }, { 54959, 10, -4 }, { 61855, 10, -4 }, { -39653, 10, -4 }, { -56165, 10, -4 }, { -52999, 10, -4 }, { 15029, 10, -4 }, { 15026, 10, -4 }, { 35881, 10, -4 }, { 35891, 10, -4 }, { -19195, 10, -4 }, { -48682, 10, -4 }, { 60325, 10, -4 }, { 60336, 10, -4 }, { 726, 10, -2 }, { -37194, 10, -4 }, { -6656, 10, -3 }, { -60927, 10, -4 } }, y { { 1624, 10, -3 }, { 4481, 10, -4 }, { 22463, 10, -4 }, { 26851, 10, -4 }, { -3668, 10, -4 }, { -1479, 10, -4 }, { -444, 10, -4 }, { -4667, 10, -4 }, { -4668, 10, -4 }, { 9409, 10, -4 }, { -1403, 10, -3 }, { 3608, 10, -4 }, { 16021, 10, -4 }, { -6698, 10, -4 }, { -6702, 10, -4 }, { -7717, 10, -4 }, { -23563, 10, -4 }, { -5927, 10, -4 }, { -19512, 10, -4 }, { -6272, 10, -4 }, { -6276, 10, -4 }, { -3881, 10, -4 }, { -3883, 10, -4 }, { -17574, 10, -4 }, { 14141, 10, -4 }, { -7485, 10, -4 }, { -7492, 10, -4 }, { -9298, 10, -4 }, { -34142, 10, -4 }, { -2777, 10, -4 }, { -26936, 10, -4 } }, z { { -3, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { 7, 10, -4 }, { 12079, 10, -4 }, { -12082, 10, -4 }, { 3, 10, -4 }, { 5, 10, -4 }, { 4, 10, -4 }, { -5, 10, -4 }, { 12082, 10, -4 }, { -12077, 10, -4 }, { 5, 10, -4 }, { -3, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { -8794, 10, -4 }, { 8782, 10, -4 }, { 21546, 10, -4 }, { -2155, 10, -3 }, { 6, 10, -4 }, { 5, 10, -4 }, { 21489, 10, -4 }, { -21481, 10, -4 }, { 8, 10, -4 }, { -6, 10, -4 }, { -5, 10, -4 }, { -1, 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 "002B62C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 371739, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10354089 29 14046020806576038314", "10803635 8 17894903019356745687", "11046707 91 18409448076697138313", "11056379 131 18266465312784174268", "11128504 68 17022904570719203814", "11265709 11 18408325497100851737", "11524674 6 16845570911522981199", "11552529 35 14260195827295988428", "12236239 1 17749108864098052206", "12555020 224 18337943593808115943", "12760667 363 18341891905355048055", "12788726 201 18261388889162967449", "13288520 33 18410857659610418301", "13402501 40 18273500069693510030", "13685833 64 18409451427320197107", "13740256 8 18411419539768933665", "13862211 1 18410289242195615423", "14123256 34 18339933691724987547", "14251751 18 18411134749140722160", "14251752 14 17530955857252925685", "14341114 176 16415480454613146048", "14386348 63 18060703870729608622", "14576447 43 18113900451337492250", "15183329 4 13118271547906456620", "15352361 1 18411419526915647815", "15537594 2 18187651275664872979", "15880784 105 16702014318324579383", "17138139 8 17677325147039826890", "17857418 61 18333448742279579570", "1813 80 17677320736118923749", "18222031 100 18259705588743334300", "193927 3 18341058487808943111", "200 152 16805323267118748460", "20028762 73 18272649094954394470", "20374829 77 18408884049023157489", "20403669 9 18412828005547910407", "20621476 21 17988936543788440470", "21033648 29 16844994720200671144", "21054139 6 18113337493000339122", "21267235 1 18336834177827304635", "21623969 137 16988847151337290174", "22061861 79 14345791617954716394", "2297311 6 18272095972096324068", "23016692 55 18410298016470559204", "23198884 109 15140678068950789589", "23402539 116 18334572434330716910", "23522609 53 18118718510637409525", "23557571 272 18130234748350198572", "23559900 14 18339072808907627273", "239999 70 18272652364167414666", "2767999 5 9871752368843924155", "3004659 81 18187366557918982884", "312425 54 17775014431315804970", "314173 85 18273217495273281929", "335352 9 18410009941099818573", "351380 3 18260828206672780970", "4325135 7 18336548304946572820", "5104073 3 18271533116975094801", "559249 180 18408601453561213899", "5718773 13 18127967715021263879", "59682541 35 18271515512289296368", "59682541 52 13768469960752220410", "7970288 3 18337387244444500939", "8863177 126 17824837882328458739", "9709674 26 18046626991284962195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37903, 10, -2 }, { 1564, 10, -2 }, { 223, 10, -2 }, { 92, 10, -2 }, { 701, 10, -2 }, { 77, 10, -2 }, { 0, 10, 0 }, { -944, 10, -2 }, { 0, 10, 0 }, { -268, 10, -2 }, { 0, 10, 0 }, { 152, 10, -2 }, { -19, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 810714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2115, 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 "2012.02.08" }, value ivec { 1, 11, 22, 31, 4, 17, 9, 26, 16, 20, 7, 2, 18, 5, 30, 12, 21, 3, 15, 8, 29, 25, 34, 19, 27, 36, 6, 35, 33, 10, 24, 32, 37, 23, 28, 14, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.29", "10 0.43", "11 -0.15", "12 -0.15", "13 0.53", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "4 -0.34", "5 -0.14", "6 0.37", "7 0.05", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "3", "5 2 3 4 10 13 rings", "6 5 8 9 14 15 16 rings", "6 7 11 12 17 18 19 rings" } } }, count { heavy-atom 19, 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 1 } } }