PC-Compounds ::= { { id { id cid 6755 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13 }, aid2 { 6, 19, 7, 11, 5, 6, 8, 7, 9, 10, 11, 12, 14, 13, 15, 11, 16, 13, 17, 18 }, order { single, single, double, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1801, 10, -4 }, { -13328, 10, -4 }, { -32848, 10, -4 }, { 6399, 10, -4 }, { 3752, 10, -4 }, { -4672, 10, -4 }, { -10229, 10, -4 }, { 19821, 10, -4 }, { 14123, 10, -4 }, { -17535, 10, -4 }, { -21245, 10, -4 }, { 30206, 10, -4 }, { 27358, 10, -4 }, { 22415, 10, -4 }, { 12072, 10, -4 }, { -25652, 10, -4 }, { 40529, 10, -4 }, { 35449, 10, -4 }, { -10146, 10, -4 } }, y { { 29971, 10, -4 }, { -23574, 10, -4 }, { -5381, 10, -4 }, { 6692, 10, -4 }, { -7094, 10, -4 }, { 16425, 10, -4 }, { -11766, 10, -4 }, { 10815, 10, -4 }, { -16496, 10, -4 }, { 1269, 10, -3 }, { -1568, 10, -4 }, { 1457, 10, -4 }, { -1217, 10, -3 }, { 21378, 10, -4 }, { -27165, 10, -4 }, { 19884, 10, -4 }, { 4838, 10, -4 }, { -19415, 10, -4 }, { 34966, 10, -4 } }, z { { 202, 10, -4 }, { 59, 10, -4 }, { -12, 10, -4 }, { -5, 10, -3 }, { 5, 10, -4 }, { -88, 10, -4 }, { 21, 10, -4 }, { -67, 10, -4 }, { 42, 10, -4 }, { -75, 10, -4 }, { -29, 10, -4 }, { -32, 10, -4 }, { 23, 10, -4 }, { -115, 10, -4 }, { 84, 10, -4 }, { -5, 10, -4 }, { -48, 10, -4 }, { 5, 10, -3 }, { 229, 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 "00001A6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 31543, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25401, 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 18338797934830835590", "11206711 2 18265054626348473564", "12032990 46 18410019840007976963", "12382932 28 18339637949045910674", "12524768 44 18342462542677813798", "13380535 76 17689428287533294509", "16945 1 18410575054904321418", "17844478 74 17968105217757294595", "193761 8 17618222153370744355", "19973954 147 18194966244935554452", "20510252 161 18271523079182972912", "20588541 1 18411984688650645490", "20871998 184 18201154343331278439", "21501502 16 18267026059550721664", "2334 1 18050286165517931298", "23402539 116 18271230660524090415", "23463225 33 18409167709937820170", "23552423 10 18260551168676608494", "23559900 14 18271245994633483942", "241688 4 18410573959397647385", "2748010 2 18338516322563014077", "2897 32 18264209101980611862", "5084963 1 18058444296872091274", "528886 8 18339637944729954634", "66348 1 18339361967189849050", "7364860 26 17981327007994977449" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24993, 10, -2 }, { 396, 10, -2 }, { 245, 10, -2 }, { 59, 10, -2 }, { 45, 10, -2 }, { 71, 10, -2 }, { 0, 10, 0 }, { -83, 10, -2 }, { 0, 10, 0 }, { -5, 10, -1 }, { 1, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 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 { 551448, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1328, 10, -1 } } } } }, 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 -0.53", "10 -0.14", "11 0.56", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.57", "3 -0.57", "4 0.03", "5 0.09", "6 0.05", "7 0.48", "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 { "5", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "6 4 5 6 7 10 11 rings", "6 4 5 8 9 12 13 rings" } } }, count { heavy-atom 13, 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 3 } } }