PC-Compounds ::= { { id { id cid 5281404 }, 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 }, element { n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 4, 6, 15, 7, 13, 4, 5, 8, 7, 6, 9, 10, 14, 13, 16, 11, 17, 12, 18, 12, 19, 21, 20, 22, 23, 24 }, order { single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, single, single, 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 }, conformers { { x { { 38, 10, -4 }, { 31811, 10, -4 }, { 4077, 10, -4 }, { 10094, 10, -4 }, { -10083, 10, -4 }, { -12288, 10, -4 }, { 23891, 10, -4 }, { 1233, 10, -3 }, { -21252, 10, -4 }, { -25109, 10, -4 }, { -34136, 10, -4 }, { -36011, 10, -4 }, { 26016, 10, -4 }, { 30622, 10, -4 }, { 148, 10, -3 }, { 8329, 10, -4 }, { -19951, 10, -4 }, { -2658, 10, -3 }, { -42761, 10, -4 }, { 32979, 10, -4 }, { -46101, 10, -4 }, { 41514, 10, -4 }, { 27759, 10, -4 }, { 27788, 10, -4 } }, y { { 14552, 10, -4 }, { -4182, 10, -4 }, { -7385, 10, -4 }, { 5195, 10, -4 }, { -5327, 10, -4 }, { 8453, 10, -4 }, { 6786, 10, -4 }, { -18738, 10, -4 }, { -13945, 10, -4 }, { 14066, 10, -4 }, { -8479, 10, -4 }, { 5322, 10, -4 }, { -16399, 10, -4 }, { 2008, 10, -3 }, { 24556, 10, -4 }, { -28812, 10, -4 }, { -2473, 10, -3 }, { 24814, 10, -4 }, { -1509, 10, -3 }, { -24732, 10, -4 }, { 9367, 10, -4 }, { 18987, 10, -4 }, { 25782, 10, -4 }, { 25761, 10, -4 } }, z { { -5, 10, -4 }, { 8, 10, -4 }, { -5, 10, -4 }, { -8, 10, -4 }, { -5, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { 1, 10, -4 }, { -8, 10, -4 }, { 7, 10, -4 }, { 0, 10, 0 }, { 9, 10, -4 }, { 8, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { 4, 10, -4 }, { -13, 10, -4 }, { 12, 10, -4 }, { 0, 10, 0 }, { 16, 10, -4 }, { 16, 10, -4 }, { -2, 10, -3 }, { -8893, 10, -4 }, { 8915, 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 "0050967C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 302369, 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 { 30632, 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 { "10608611 8 18409163290443184221", "10967382 1 18338797939120528133", "10980938 120 18412544335921785874", "11132069 177 18410566310060828104", "11471102 20 18410569561372066213", "12032990 46 18410862031549723311", "12932764 1 17531242799390635889", "13140716 1 18410293575347735851", "13296908 3 18408044009186290379", "13380535 21 18411147943280138443", "13380535 76 18336262448280176826", "13897977 150 18410571811940437789", "14144814 61 18411138013394897467", "14325111 11 18410573998131512929", "14576447 43 17841416331526410967", "14790565 3 15533921336298542106", "15196674 1 18410573998432043879", "15219456 202 18409165515241186913", "15442244 35 18195809561521498570", "15536298 74 18343021095038060228", "15775835 57 18272092754796476132", "16945 1 18266740168988934567", "17844478 74 17968386662795990581", "17990270 104 18340488846528992510", "18186145 218 18409450254240139893", "193761 8 14735636251183261697", "19591789 44 15811736781386549367", "200 152 18059281115947781695", "20201158 50 18410010996643888787", "20645477 70 18341046342063800367", "21267235 1 18411146818014979351", "21501502 16 18411981347361105659", "21501925 9 18337941325289689578", "221490 88 18409176514753139570", "2334 1 18410575123328340578", "23402655 69 18341884170251076957", "23463225 33 18409446960084574230", "23552423 10 18334858298748212174", "23559900 14 18341043000642540794", "2748010 2 18409731767855653966", "3312278 4 18340209686581436779", "335352 9 18122624942274178237", "5104073 3 18410013238922435555", "528886 8 18411132545695879322", "53812653 166 18200027472930904816", "57096353 35 18340485693964553301", "69090 78 18341044143235515479", "7364860 26 18342458123652039454", "8809292 202 18260836989997140859", "9709674 26 18411141333278646783" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27815, 10, -2 }, { 58, 10, -1 }, { 202, 10, -2 }, { 6, 10, -1 }, { 119, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 58, 10, -2 }, { 0, 10, 0 }, { -94, 10, -2 }, { 0, 10, 0 }, { 2, 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 { 628364, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 148, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 0.03", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.16", "14 0.14", "15 0.27", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "4 -0.15", "6 -0.15", "7 0.17", "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 { 0, 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 { "6", "1 1 cation", "1 1 donor", "1 2 acceptor", "5 1 3 4 5 6 rings", "6 2 3 4 7 8 13 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 } } }