PC-Compounds ::= { { id { id cid 69749 }, 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 { o, o, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16 }, aid2 { 12, 37, 14, 38, 5, 6, 7, 8, 5, 9, 10, 11, 17, 18, 12, 13, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 15, 14, 34, 16, 16, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 943, 10, -4 }, { 34124, 10, -4 }, { -6918, 10, -4 }, { -23423, 10, -4 }, { -19779, 10, -4 }, { 6091, 10, -4 }, { -5948, 10, -4 }, { -8583, 10, -4 }, { -36104, 10, -4 }, { -27078, 10, -4 }, { -12515, 10, -4 }, { 9058, 10, -4 }, { 14097, 10, -4 }, { 25898, 10, -4 }, { 20858, 10, -4 }, { 29278, 10, -4 }, { -28371, 10, -4 }, { -19822, 10, -4 }, { -6758, 10, -4 }, { 3464, 10, -4 }, { -14099, 10, -4 }, { -652, 10, -4 }, { -18069, 10, -4 }, { -856, 10, -3 }, { -34224, 10, -4 }, { -44406, 10, -4 }, { -39436, 10, -4 }, { -33659, 10, -4 }, { -32303, 10, -4 }, { -18194, 10, -4 }, { -16339, 10, -4 }, { -9299, 10, -4 }, { -3878, 10, -4 }, { 11975, 10, -4 }, { 23612, 10, -4 }, { 38443, 10, -4 }, { 488, 10, -3 }, { 41807, 10, -4 } }, y { { 21318, 10, -4 }, { -18967, 10, -4 }, { 6824, 10, -4 }, { -7173, 10, -4 }, { 5776, 10, -4 }, { 3867, 10, -4 }, { 21598, 10, -4 }, { -1595, 10, -4 }, { -3984, 10, -4 }, { -18855, 10, -4 }, { -11757, 10, -4 }, { 1134, 10, -3 }, { -6227, 10, -4 }, { -9038, 10, -4 }, { 8531, 10, -4 }, { -1659, 10, -4 }, { 8071, 10, -4 }, { 14033, 10, -4 }, { 2904, 10, -3 }, { 23448, 10, -4 }, { 23878, 10, -4 }, { 551, 10, -4 }, { 762, 10, -4 }, { -12359, 10, -4 }, { 4141, 10, -4 }, { -924, 10, -4 }, { -12691, 10, -4 }, { -15595, 10, -4 }, { -26793, 10, -4 }, { -23522, 10, -4 }, { -19703, 10, -4 }, { -3629, 10, -4 }, { -16073, 10, -4 }, { -12241, 10, -4 }, { 14197, 10, -4 }, { -3748, 10, -4 }, { 25265, 10, -4 }, { -19527, 10, -4 } }, z { { -11877, 10, -4 }, { 5893, 10, -4 }, { 11455, 10, -4 }, { -5506, 10, -4 }, { 248, 10, -3 }, { 3719, 10, -4 }, { 16256, 10, -4 }, { 24282, 10, -4 }, { -13808, 10, -4 }, { 386, 10, -3 }, { -15258, 10, -4 }, { -7378, 10, -4 }, { 8422, 10, -4 }, { 1535, 10, -4 }, { -14265, 10, -4 }, { -9809, 10, -4 }, { 8978, 10, -4 }, { -4737, 10, -4 }, { 8298, 10, -4 }, { 21582, 10, -4 }, { 23244, 10, -4 }, { 3156, 10, -3 }, { 29262, 10, -4 }, { 22536, 10, -4 }, { -2092, 10, -3 }, { -734, 10, -3 }, { -19573, 10, -4 }, { 11983, 10, -4 }, { -1615, 10, -4 }, { 8181, 10, -4 }, { -21793, 10, -4 }, { -21831, 10, -4 }, { -10182, 10, -4 }, { 17165, 10, -4 }, { -2312, 10, -3 }, { -15263, 10, -4 }, { -19846, 10, -4 }, { -46, 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 "0001107500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 670301, 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 { 25371, 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 { "11578080 2 18269250444330609872", "12423570 1 15071762998971840328", "12633257 1 13541649499129192335", "12716301 132 16413823429922676731", "13299463 15 17750805534766695075", "13898156 1 18057914439604905144", "14115302 16 18336817663256090807", "14817 1 9796841726820850769", "15906896 17 18053129262248676689", "16945 1 18260263057896414605", "17834072 14 15769764763484926373", "17844478 74 14979959146914372408", "18186145 218 16370719305775503511", "19765921 60 17550674751793411372", "20361792 2 17703232926760892551", "20711985 344 17559975263170677569", "21731516 1 17703236233785698043", "21947302 44 16951402298667479396", "22112679 90 17630076903105570953", "22344851 341 16909184505245943809", "22802520 49 15285645390911468306", "23114952 82 16443361866170476846", "232386 152 17988922292506488662", "23419403 2 17555406813568756929", "23559900 14 16916514632031499428", "25 1 15647606736299666941", "2637199 183 16806711877574886205", "2748010 2 16093518418714745288", "3323516 105 17531813575112334155", "549884 4 16805586076051377501", "5845 1 14355559683350333585", "77492 1 18340502092012662216", "81228 2 17202782409654805081" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31753, 10, -2 }, { 476, 10, -2 }, { 199, 10, -2 }, { 185, 10, -2 }, { 3, 10, -2 }, { 95, 10, -2 }, { -1, 10, -2 }, { -303, 10, -2 }, { 7, 10, -1 }, { -97, 10, -2 }, { 1, 10, -1 }, { 57, 10, -2 }, { 1, 10, -1 }, { -34, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 65118, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1846, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 7, 3, 5, 8, 2, 4, 9, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "12 0.08", "13 -0.15", "14 0.08", "15 -0.15", "16 -0.15", "2 -0.53", "3 0.14", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.45", "6 -0.14" } }, { 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 { 3, 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 donor", "3 3 7 8 hydrophobe", "4 4 9 10 11 hydrophobe", "6 6 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 7 } } }