PC-Compounds ::= { { id { id cid 7403 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 13, 27, 13, 4, 5, 6, 7, 8, 9, 14, 15, 16, 17, 18, 19, 20, 21, 22, 10, 23, 11, 24, 12, 25, 12, 26, 13 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 27 }, conformers { { x { { 36419, 10, -4 }, { 38149, 10, -4 }, { -26265, 10, -4 }, { -10889, 10, -4 }, { -31538, 10, -4 }, { -31529, 10, -4 }, { -32375, 10, -4 }, { -4497, 10, -4 }, { -4254, 10, -4 }, { 9451, 10, -4 }, { 9694, 10, -4 }, { 16546, 10, -4 }, { 31089, 10, -4 }, { -27683, 10, -4 }, { -42487, 10, -4 }, { -28685, 10, -4 }, { -28681, 10, -4 }, { -42478, 10, -4 }, { -27665, 10, -4 }, { -43337, 10, -4 }, { -29511, 10, -4 }, { -29502, 10, -4 }, { -9805, 10, -4 }, { -9057, 10, -4 }, { 14603, 10, -4 }, { 14829, 10, -4 }, { 46227, 10, -4 } }, y { { 12052, 10, -4 }, { -10612, 10, -4 }, { 104, 10, -4 }, { -49, 10, -4 }, { -7122, 10, -4 }, { -7127, 10, -4 }, { 14301, 10, -4 }, { -12195, 10, -4 }, { 11965, 10, -4 }, { -12336, 10, -4 }, { 11822, 10, -4 }, { -328, 10, -4 }, { -474, 10, -4 }, { -245, 10, -3 }, { -6774, 10, -4 }, { -17696, 10, -4 }, { -17701, 10, -4 }, { -6775, 10, -4 }, { -2459, 10, -4 }, { 13814, 10, -4 }, { 20007, 10, -4 }, { 20004, 10, -4 }, { -21653, 10, -4 }, { 21665, 10, -4 }, { -21906, 10, -4 }, { 21397, 10, -4 }, { 11844, 10, -4 } }, z { { -1, 10, -3 }, { 2, 10, -4 }, { -1, 10, -4 }, { 6, 10, -4 }, { 12584, 10, -4 }, { -12588, 10, -4 }, { -6, 10, -4 }, { 0, 10, 0 }, { 7, 10, -4 }, { -1, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 21724, 10, -4 }, { 13035, 10, -4 }, { 12838, 10, -4 }, { -12836, 10, -4 }, { -13048, 10, -4 }, { -21727, 10, -4 }, { -11, 10, -4 }, { 8907, 10, -4 }, { -8918, 10, -4 }, { -2, 10, -4 }, { 1, 10, -3 }, { -4, 10, -4 }, { 7, 10, -4 }, { -14, 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 "00001CEB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 461692, 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 { 25429, 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 { "10219947 1 18412265042809573566", "10608611 8 18408602552297732476", "11132069 177 18201430363984281594", "11401426 45 18342446028639070492", "12032990 46 18336273383324947642", "124424 183 17968087608096092347", "12932764 1 17918272073457498593", "13214271 11 18407762530051561053", "13296908 3 18187368739714902874", "13581323 91 15213027046090989819", "13760787 5 18409731772324655646", "14144814 61 18409730668449475752", "14325111 11 18410855460265474240", "14993402 34 18272927258378541430", "15309172 13 18272938215014459311", "15775835 57 18202003222553959165", "16945 1 18410575123375891299", "17844478 74 18113625594499339185", "18175812 5 18186804668669470326", "18186145 218 17530684294881340238", "19026448 4 16588021325043740966", "19026448 5 16630811019061912538", "193761 8 17618223252892811206", "19422 9 17989487428693124822", "200 152 18272644693297892919", "20201158 50 18333731295303832403", "20645477 70 18341889641332803158", "23402539 116 18272923900209903564", "23402655 69 18343015571277906493", "23463225 33 18336546023738442730", "23559900 14 18343017766971357162", "2748010 2 18195247711079744126", "528886 8 18410569557346124249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2558, 10, -1 }, { 644, 10, -2 }, { 147, 10, -2 }, { 86, 10, -2 }, { 238, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { -82, 10, -2 }, { -18, 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 { 532529, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 147, 10, 0 } } } } }, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.65", "10 -0.15", "11 -0.15", "12 0.09", "13 0.63", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.5", "3 0.14", "4 -0.14", "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 { 2, 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 acceptor", "1 2 acceptor", "3 1 2 13 anion", "4 3 5 6 7 hydrophobe", "6 4 8 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 } } }