PC-Compounds ::= { { id { id cid 69582196 }, 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 { cl, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12 }, aid2 { 10, 5, 11, 13, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 20, 21, 22, 10, 23, 12, 12, 24, 13 }, order { single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 20, 21, 22, 23, 24 }, conformers { { x { { -21122, 10, -4 }, { 4523, 10, -4 }, { -43044, 10, -4 }, { 25139, 10, -4 }, { 9794, 10, -4 }, { 29862, 10, -4 }, { 29857, 10, -4 }, { 32279, 10, -4 }, { 2245, 10, -4 }, { -11606, 10, -4 }, { -8972, 10, -4 }, { -174, 10, -2 }, { -31556, 10, -4 }, { 40806, 10, -4 }, { 26193, 10, -4 }, { 26377, 10, -4 }, { 408, 10, -2 }, { 26365, 10, -4 }, { 26191, 10, -4 }, { 4318, 10, -3 }, { 29583, 10, -4 }, { 29577, 10, -4 }, { 6868, 10, -4 }, { -12848, 10, -4 } }, y { { -23728, 10, -4 }, { 13529, 10, -4 }, { 7009, 10, -4 }, { 1, 10, -2 }, { 108, 10, -3 }, { -7492, 10, -4 }, { -7504, 10, -4 }, { 13807, 10, -4 }, { -10539, 10, -4 }, { -9301, 10, -4 }, { 14337, 10, -4 }, { 3338, 10, -4 }, { 5365, 10, -4 }, { -7983, 10, -4 }, { -17811, 10, -4 }, { -2528, 10, -4 }, { -7993, 10, -4 }, { -2551, 10, -4 }, { -17824, 10, -4 }, { 12654, 10, -4 }, { 19701, 10, -4 }, { 19692, 10, -4 }, { -20354, 10, -4 }, { 24486, 10, -4 } }, z { { -3, 10, -4 }, { -6, 10, -4 }, { 9, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { -12586, 10, -4 }, { 12585, 10, -4 }, { 12, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -7, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { -13027, 10, -4 }, { -12845, 10, -4 }, { -21721, 10, -4 }, { 13032, 10, -4 }, { 21723, 10, -4 }, { 12831, 10, -4 }, { 15, 10, -4 }, { -8831, 10, -4 }, { 8859, 10, -4 }, { 0, 10, 0 }, { -9, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0425BD7400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 329897, 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 { 20297, 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 { "10130415 120 18408879620701021896", "11132069 177 18413102866269431145", "12032990 46 18412272722416879079", "12251169 10 18335973195433964058", "12382932 28 18341894125272995442", "12932764 1 17822286886027608494", "13214271 11 18199743812042479228", "13296908 3 18341336685905240902", "13380535 76 18341610395776447639", "13538477 17 18259982678125847474", "14144814 61 18408604738525471257", "14325111 11 18410856576993887969", "14911166 2 18411987927129729613", "14993402 34 18408888417047264573", "15219456 202 18130514118982578294", "15669948 3 18338794619132219246", "15775835 57 18187083962040177784", "16945 1 18338516343874157700", "17846911 113 18341886364404287041", "18186145 218 18340487764197136581", "18522853 295 18410013191519727234", "19026448 4 15841545267449322413", "19026448 5 15791738494522932945", "193761 8 17906172102897697221", "20201158 50 18130794425670227206", "20279233 1 17988926678010995694", "20559304 39 18188204283043063482", "20645476 183 17531827816770434358", "20645477 70 17346324760683513670", "20715346 28 17917715755028761622", "20871998 184 18129384963353661247", "21501502 16 18265047118645419405", "2334 1 18194401332071328537", "23402539 116 18271511014593373581", "23402655 69 18195793087130108829", "23463225 33 18334007259700319818", "23552423 10 18043532926308197572", "23557571 272 18198634413405197694", "23559900 14 18343025484885098622", "2748010 2 18267865171426947469", "3248919 1 17989207044775146818", "369184 2 18114175341612438432", "528886 8 18412541020154305379", "69090 78 18343295968597438991", "7364860 26 18411697648208728578" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25944, 10, -2 }, { 614, 10, -2 }, { 182, 10, -2 }, { 86, 10, -2 }, { 135, 10, -2 }, { 57, 10, -2 }, { 0, 10, 0 }, { -75, 10, -2 }, { 0, 10, 0 }, { 73, 10, -2 }, { 0, 10, 0 }, { -75, 10, -2 }, { 21, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52648, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1522, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.18", "10 0.18", "11 0.16", "12 0.07", "13 0.48", "2 -0.62", "23 0.15", "24 0.15", "3 -0.56", "4 0.14", "5 0.17", "9 -0.15" } }, { 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 { 1, 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 { "4", "1 2 acceptor", "1 3 acceptor", "4 4 6 7 8 hydrophobe", "6 2 5 9 10 11 12 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 1 } } }