PC-Compound ::= { id { id cid 38220 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17 }, aid2 { 3, 3, 14, 18, 6, 7, 19, 20, 8, 10, 9, 12, 9, 11, 13, 14, 21, 15, 22, 16, 23, 17, 24, 15, 25, 17, 18, 26 }, order { single, double, single, triple, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -53618, 10, -4 }, { -49443, 10, -4 }, { -45618, 10, -4 }, { 62459, 10, -4 }, { 2626, 10, -4 }, { -9083, 10, -4 }, { 14415, 10, -4 }, { -4513, 10, -4 }, { 9958, 10, -4 }, { -22587, 10, -4 }, { -13526, 10, -4 }, { 27893, 10, -4 }, { 19059, 10, -4 }, { -31669, 10, -4 }, { -27185, 10, -4 }, { 37064, 10, -4 }, { 32692, 10, -4 }, { 51078, 10, -4 }, { 26, 10, -2 }, { 2602, 10, -4 }, { -25695, 10, -4 }, { -10212, 10, -4 }, { 3113, 10, -3 }, { 15835, 10, -4 }, { -3415, 10, -3 }, { 39911, 10, -4 } }, y { { -7104, 10, -4 }, { 14491, 10, -4 }, { 255, 10, -3 }, { 5274, 10, -4 }, { 17032, 10, -4 }, { 7429, 10, -4 }, { 7526, 10, -4 }, { -5943, 10, -4 }, { -5882, 10, -4 }, { 10456, 10, -4 }, { -16457, 10, -4 }, { 10666, 10, -4 }, { -16321, 10, -4 }, { -146, 10, -4 }, { -13467, 10, -4 }, { 141, 10, -4 }, { -13218, 10, -4 }, { 2973, 10, -4 }, { 23173, 10, -4 }, { 23174, 10, -4 }, { 20854, 10, -4 }, { -26788, 10, -4 }, { 21028, 10, -4 }, { -26679, 10, -4 }, { -21823, 10, -4 }, { -21363, 10, -4 } }, z { { 18, 10, -4 }, { 12, 10, -4 }, { 6, 10, -4 }, { 7, 10, -4 }, { -7, 10, -4 }, { -9, 10, -4 }, { -6, 10, -4 }, { -8, 10, -4 }, { -6, 10, -4 }, { -9, 10, -4 }, { -7, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -7, 10, -4 }, { -5, 10, -4 }, { 7, 10, -4 }, { 6, 10, -4 }, { 8, 10, -4 }, { 9045, 10, -4 }, { -9058, 10, -4 }, { -7, 10, -4 }, { -5, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -2, 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 "0000954C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 578302, 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 { 35765, 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 { "10906281 52 18336565862150132976", "10967382 1 18410573963745459270", "10968037 39 18410576205718160572", "11401426 45 18412261752901515564", "11471102 20 18411135822919469350", "12236239 1 17967250897338609168", "13140716 1 18266179624333490688", "13862211 1 18410569600000657770", "14251764 18 18411421705107508889", "15048467 5 18410575080605774272", "15196674 1 18410856512437542215", "15242433 33 18409730651470293870", "15375358 24 18411703183646268926", "15536298 74 18342458106235007798", "16945 1 18410575114743706724", "18522853 276 18413389830256699984", "200 152 18060699494099749115", "20510252 161 18200594679059850937", "20645477 70 18341050709855947990", "21267235 1 18410864277706810342", "21421861 104 17751069220310964162", "23402539 116 18272082811962997485", "23402655 69 18343016658110139749", "23559900 14 18272082851019091064", "26918003 58 17822294603878176210", "296302 2 18413109450385892918", "3004659 81 18262239920407116094", "335352 9 18410573998236962940", "34934 24 18410851049344831626", "3545911 37 18411982468231642250", "4072396 5 18337378375874338546", "4214541 1 18410855464908607649", "4340502 62 16515691017609464619", "4463277 17 18410856573020803980", "474 4 17458915949901157996", "5104073 3 18337673018482171147", "542803 24 17313107453630456340", "59755656 215 18412270502436174414", "69090 78 18413385436769056167", "9709674 26 18411987957216203623" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34873, 10, -2 }, { 1083, 10, -2 }, { 166, 10, -2 }, { 6, 10, -1 }, { 154, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { -142, 10, -2 }, { -1, 10, -2 }, { -33, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 1, 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 { 78305, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1849, 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 { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "22", "1 -0.52", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.13", "15 -0.15", "16 0.07", "17 -0.15", "18 0.48", "2 -0.52", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.91", "4 -0.56", "5 0.29", "6 -0.14", "7 -0.14" } }, { 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 { 12, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 4 acceptor", "5 5 6 7 8 9 rings", "6 6 8 10 11 14 15 rings", "6 7 9 12 13 16 17 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 1 } }