PC-Compounds ::= { { id { id cid 63810426 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 18, 18 }, aid2 { 13, 19, 7, 7, 9, 13, 14, 13, 19, 29, 17, 9, 10, 20, 21, 22, 23, 11, 12, 15, 24, 16, 25, 18, 26, 17, 27, 17, 28, 19, 30 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, 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, 28, 29, 30 }, conformers { { x { { -10882, 10, -4 }, { -38684, 10, -4 }, { 39017, 10, -4 }, { 48575, 10, -4 }, { -21535, 10, -4 }, { -2473, 10, -3 }, { 39178, 10, -4 }, { -425, 10, -3 }, { -15568, 10, -4 }, { 7205, 10, -4 }, { 7242, 10, -4 }, { 1776, 10, -3 }, { -1844, 10, -3 }, { -3008, 10, -3 }, { 17836, 10, -4 }, { 28355, 10, -4 }, { 28392, 10, -4 }, { -35995, 10, -4 }, { -33396, 10, -4 }, { -523, 10, -4 }, { -7989, 10, -4 }, { -2345, 10, -3 }, { -11849, 10, -4 }, { -874, 10, -4 }, { 17827, 10, -4 }, { -31878, 10, -4 }, { 17533, 10, -4 }, { 36404, 10, -4 }, { -22715, 10, -4 }, { -42676, 10, -4 } }, y { { -1686, 10, -4 }, { 26952, 10, -4 }, { 22579, 10, -4 }, { 843, 10, -3 }, { -9466, 10, -4 }, { 12561, 10, -4 }, { 11628, 10, -4 }, { -24851, 10, -4 }, { -22731, 10, -4 }, { -1522, 10, -3 }, { -2983, 10, -4 }, { -1856, 10, -3 }, { 19, 10, -3 }, { -6727, 10, -4 }, { 5913, 10, -4 }, { -9665, 10, -4 }, { 2572, 10, -4 }, { 5113, 10, -4 }, { 15952, 10, -4 }, { -35136, 10, -4 }, { -23982, 10, -4 }, { -30181, 10, -4 }, { -24347, 10, -4 }, { -27, 10, -3 }, { -28055, 10, -4 }, { -14819, 10, -4 }, { 15349, 10, -4 }, { -126, 10, -2 }, { 19793, 10, -4 }, { 7035, 10, -4 } }, z { { 21124, 10, -4 }, { -1926, 10, -4 }, { -5939, 10, -4 }, { 786, 10, -3 }, { 1863, 10, -4 }, { 963, 10, -3 }, { 183, 10, -4 }, { -714, 10, -3 }, { 2884, 10, -4 }, { -5207, 10, -4 }, { -11902, 10, -4 }, { 3279, 10, -4 }, { 11567, 10, -4 }, { -8618, 10, -4 }, { -10115, 10, -4 }, { 5066, 10, -4 }, { -163, 10, -3 }, { -10335, 10, -4 }, { -644, 10, -4 }, { -6247, 10, -4 }, { -17423, 10, -4 }, { 1224, 10, -4 }, { 13071, 10, -4 }, { -18596, 10, -4 }, { 8566, 10, -4 }, { -15615, 10, -4 }, { -15502, 10, -4 }, { 11756, 10, -4 }, { 16479, 10, -4 }, { -18639, 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 "03CDAB7A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 467006, 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 { 40679, 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 { "10498660 4 18131634469401589664", "10618630 7 8934998165909229190", "11370993 70 18411412891069732783", "11640471 11 18342177726327141115", "12633257 1 16370730339515052772", "13134695 92 17685214975987117222", "15239191 94 9655574114873123004", "15775835 57 18413110554192364559", "17349148 13 12031790258607430430", "17834072 32 18340208500907141077", "18186145 218 18130521737948710270", "18981168 100 18126034660992183183", "192875 21 17845364449641442360", "19765921 60 18270959038650866539", "20291156 8 9223231849275325686", "20510252 161 18270124659169471047", "20715895 44 17906442239308952685", "21475661 188 17317328307298552757", "21713013 43 12031780340863143217", "22749437 52 18411420626480205084", "23419403 2 16182370503080119539", "23559900 14 17916016859509433422", "27216 239 18260837033146767041", "4028521 119 17846779628427889476", "465052 167 10737871750751991353", "474 4 18267021648693129265", "5262128 65 15339114658476296930", "84936 182 18200024024013806011", "9981440 41 18411693296674063963" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35259, 10, -2 }, { 769, 10, -2 }, { 256, 10, -2 }, { 125, 10, -2 }, { 338, 10, -2 }, { 1, 10, -2 }, { -31, 10, -2 }, { -583, 10, -2 }, { 3, 10, -2 }, { -53, 10, -2 }, { 23, 10, -2 }, { -39, 10, -2 }, { 1, 10, -2 }, { -25, 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 { 751275, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1949, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 5, 4, 10, 11, 8, 3, 9, 6, 2, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.69", "14 -0.04", "15 -0.15", "16 -0.15", "17 0.13", "18 -0.14", "19 0.62", "2 -0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.52", "30 0.15", "4 -0.52", "5 -0.47", "6 -0.49", "7 0.91", "8 0.14", "9 0.3" } }, { 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 { 4, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 donor", "6 10 11 12 15 16 17 rings", "6 5 6 13 14 18 19 rings" } } }, count { heavy-atom 19, 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 } } }