PC-Compounds ::= { { id { id cid 1227530 }, 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, 35, 36, 37, 38 }, element { cl, f, f, f, o, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 22, 22, 23, 23, 25, 26, 26, 27, 27, 28 }, aid2 { 21, 18, 18, 18, 14, 25, 28, 24, 38, 24, 10, 12, 14, 13, 13, 14, 17, 15, 16, 18, 19, 29, 20, 30, 22, 31, 21, 24, 21, 32, 23, 33, 25, 34, 26, 27, 35, 28, 36, 37 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 11, ltop 13, lbottom 14, right 17, rtop 22, rbottom 31, parity any, type planar }, planar { left 22, ltop 17, lbottom 33, right 23, rtop 25, rbottom 34, parity any, type planar } }, 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, 35, 36, 37, 38 }, conformers { { x { { 65088, 10, -4 }, { -224, 10, -2 }, { -5751, 10, -4 }, { -4791, 10, -4 }, { -2262, 10, -4 }, { -43299, 10, -4 }, { 32153, 10, -4 }, { 48249, 10, -4 }, { 11833, 10, -4 }, { 10115, 10, -4 }, { -10304, 10, -4 }, { 24279, 10, -4 }, { -2724, 10, -4 }, { -225, 10, -4 }, { 26314, 10, -4 }, { 3494, 10, -3 }, { -23495, 10, -4 }, { -8912, 10, -4 }, { 38847, 10, -4 }, { 47473, 10, -4 }, { 49427, 10, -4 }, { -29926, 10, -4 }, { -43249, 10, -4 }, { 40416, 10, -4 }, { -50244, 10, -4 }, { -63527, 10, -4 }, { -65313, 10, -4 }, { -52712, 10, -4 }, { 18411, 10, -4 }, { 3365, 10, -3 }, { -30388, 10, -4 }, { 5561, 10, -3 }, { -23996, 10, -4 }, { -49637, 10, -4 }, { -71209, 10, -4 }, { -74619, 10, -4 }, { -4895, 10, -3 }, { 33266, 10, -4 } }, y { { -14888, 10, -4 }, { 38879, 10, -4 }, { 47832, 10, -4 }, { 45773, 10, -4 }, { -8882, 10, -4 }, { -26665, 10, -4 }, { -37133, 10, -4 }, { -31681, 10, -4 }, { 10301, 10, -4 }, { 24061, 10, -4 }, { 13756, 10, -4 }, { 4304, 10, -4 }, { 26233, 10, -4 }, { 3058, 10, -4 }, { -8698, 10, -4 }, { 11203, 10, -4 }, { 12035, 10, -4 }, { 39701, 10, -4 }, { -14722, 10, -4 }, { 5181, 10, -4 }, { -7783, 10, -4 }, { -922, 10, -4 }, { -2514, 10, -4 }, { -28286, 10, -4 }, { -15452, 10, -4 }, { -17126, 10, -4 }, { -31106, 10, -4 }, { -36459, 10, -4 }, { -14167, 10, -4 }, { 21289, 10, -4 }, { 20296, 10, -4 }, { 10716, 10, -4 }, { -9885, 10, -4 }, { 6231, 10, -4 }, { -9623, 10, -4 }, { -36595, 10, -4 }, { -4651, 10, -3 }, { -46232, 10, -4 } }, z { { 5975, 10, -4 }, { -3169, 10, -4 }, { 768, 10, -3 }, { -14007, 10, -4 }, { 227, 10, -3 }, { 2234, 10, -4 }, { -424, 10, -4 }, { -15518, 10, -4 }, { 1044, 10, -4 }, { -342, 10, -4 }, { -248, 10, -4 }, { 2154, 10, -4 }, { -1098, 10, -4 }, { 1211, 10, -4 }, { -2607, 10, -4 }, { 8033, 10, -4 }, { -667, 10, -4 }, { -2651, 10, -4 }, { -1503, 10, -4 }, { 9136, 10, -4 }, { 4369, 10, -4 }, { 279, 10, -4 }, { -159, 10, -4 }, { -6618, 10, -4 }, { 678, 10, -4 }, { 18, 10, -4 }, { 1304, 10, -4 }, { 2627, 10, -4 }, { -7672, 10, -4 }, { 11883, 10, -4 }, { -1753, 10, -4 }, { 13755, 10, -4 }, { 1357, 10, -4 }, { -1264, 10, -4 }, { -1208, 10, -4 }, { 1274, 10, -4 }, { 3867, 10, -4 }, { -3915, 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 "0012BB0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 868007, 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 { 45732, 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 { "10411042 1 18409164450279409545", "11963148 33 18409440385113286170", "12107183 9 18341345435766174497", "12166972 35 17676767660078518606", "12342043 65 17917153797756221750", "12422481 6 17418097585647597079", "12623949 98 17917441920941484470", "13540713 4 18128527168838773808", "13690498 29 18200041625354775302", "13785724 45 18341908389387140047", "13911852 28 18412261748955065351", "13955234 65 17836932570458313177", "14866123 147 18124318208194467041", "15042514 8 18339364054987449861", "15352361 1 18410292540688268323", "15927050 60 17187286206385163916", "17492 89 18339078177732538342", "18393751 57 17910934049646677168", "18608769 82 18339925909908404906", "19958102 18 17829035516711450453", "21049683 271 18191028017566054188", "21197605 99 18198623418316300398", "21478907 32 18410293575701156881", "22849339 104 17764045570309996398", "23559900 14 17694493755689520114", "24771750 20 17321274844956043949", "3004659 81 17967810587000623522", "3103668 31 18115300078459506973", "314194 84 18199463440972655439", "3421961 26 18195525011855028425", "463206 1 18262240040054680243", "5104073 3 18130785599417670826", "5309563 4 18411418427314609063", "613672 6 18266436824487256215", "7399639 24 18270664447002322104", "77188 2 18337389452200141805", "7970288 3 18410291432486842939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52284, 10, -2 }, { 1491, 10, -2 }, { 592, 10, -2 }, { 83, 10, -2 }, { 878, 10, -2 }, { 497, 10, -2 }, { 12, 10, -2 }, { -2088, 10, -2 }, { -156, 10, -2 }, { 259, 10, -2 }, { 116, 10, -2 }, { -7, 10, -1 }, { 1, 10, -2 }, { 155, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 114101, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2857, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 8, 6, 7, 4, 11, 5, 10, 2, 9, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.18", "10 -0.51", "11 0.03", "12 0.12", "13 0.37", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 1.08", "19 0.09", "2 -0.34", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.11", "24 0.63", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "4 -0.34", "5 -0.57", "6 -0.28", "7 -0.65", "8 -0.57", "9 -0.11" } }, { 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 { 52, 10, -1 } }, { 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 { "9", "1 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 24 anion", "5 6 25 26 27 28 rings", "5 9 10 11 13 14 rings", "6 12 15 16 19 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }