PC-Compounds ::= { { id { id cid 6875023 }, 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, 39, 40, 41 }, element { f, o, o, n, n, n, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 14, 20, 15, 9, 10, 6, 15, 34, 22, 8, 9, 12, 11, 15, 13, 11, 14, 28, 16, 29, 17, 30, 18, 17, 31, 32, 19, 33, 20, 35, 36, 22, 23, 24, 37, 25, 38, 26, 39, 27, 40, 27, 41 }, order { single, single, single, double, single, double, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 22, rtop 21, rbottom 37, parity same, 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, 39, 40, 41 }, conformers { { x { { 86271, 10, -4 }, { -54662, 10, -4 }, { 3289, 10, -4 }, { -39881, 10, -4 }, { 10171, 10, -4 }, { 23186, 10, -4 }, { -19365, 10, -4 }, { -1335, 10, -3 }, { -32834, 10, -4 }, { -33705, 10, -4 }, { -20586, 10, -4 }, { -1231, 10, -3 }, { -38804, 10, -4 }, { -41967, 10, -4 }, { 517, 10, -4 }, { -18528, 10, -4 }, { -31792, 10, -4 }, { -39888, 10, -4 }, { -52128, 10, -4 }, { -60793, 10, -4 }, { 45725, 10, -4 }, { 31189, 10, -4 }, { 5379, 10, -3 }, { 51042, 10, -4 }, { 67552, 10, -4 }, { 64804, 10, -4 }, { 73059, 10, -4 }, { -1597, 10, -3 }, { -193, 10, -3 }, { -49185, 10, -4 }, { -13049, 10, -4 }, { -36724, 10, -4 }, { -30773, 10, -4 }, { 7786, 10, -4 }, { -54357, 10, -4 }, { -71102, 10, -4 }, { 27473, 10, -4 }, { 4962, 10, -3 }, { 44846, 10, -4 }, { 73983, 10, -4 }, { 69097, 10, -4 } }, y { { 7688, 10, -4 }, { 16443, 10, -4 }, { -4339, 10, -4 }, { -4633, 10, -4 }, { -1278, 10, -4 }, { -202, 10, -4 }, { -16366, 10, -4 }, { -4251, 10, -4 }, { -16095, 10, -4 }, { 6844, 10, -4 }, { 7576, 10, -4 }, { -28511, 10, -4 }, { -28132, 10, -4 }, { 18597, 10, -4 }, { -3384, 10, -4 }, { -40402, 10, -4 }, { -40208, 10, -4 }, { 31916, 10, -4 }, { 38413, 10, -4 }, { 2857, 10, -3 }, { 3565, 10, -4 }, { 2075, 10, -4 }, { 5999, 10, -4 }, { 2491, 10, -4 }, { 7396, 10, -4 }, { 3888, 10, -4 }, { 634, 10, -3 }, { 16984, 10, -4 }, { -2898, 10, -3 }, { -28248, 10, -4 }, { -49769, 10, -4 }, { -49439, 10, -4 }, { 36533, 10, -4 }, { -405, 10, -4 }, { 4895, 10, -3 }, { 28555, 10, -4 }, { 3018, 10, -4 }, { 6839, 10, -4 }, { 585, 10, -4 }, { 9307, 10, -4 }, { 3068, 10, -4 } }, z { { -825, 10, -4 }, { 4635, 10, -4 }, { -21829, 10, -4 }, { 3098, 10, -4 }, { 63, 10, -4 }, { -3518, 10, -4 }, { -1611, 10, -4 }, { -5278, 10, -4 }, { 2572, 10, -4 }, { -525, 10, -4 }, { -4747, 10, -4 }, { -2038, 10, -4 }, { 6214, 10, -4 }, { 35, 10, -3 }, { -9767, 10, -4 }, { 166, 10, -3 }, { 579, 10, -3 }, { -2248, 10, -4 }, { 629, 10, -4 }, { 478, 10, -3 }, { 4481, 10, -4 }, { 6385, 10, -4 }, { 15479, 10, -4 }, { -8267, 10, -4 }, { 13678, 10, -4 }, { -10067, 10, -4 }, { 906, 10, -4 }, { -758, 10, -3 }, { -5236, 10, -4 }, { 9487, 10, -4 }, { 1315, 10, -4 }, { 8692, 10, -4 }, { -5774, 10, -4 }, { 9896, 10, -4 }, { -216, 10, -4 }, { 8006, 10, -4 }, { 16763, 10, -4 }, { 25475, 10, -4 }, { -16981, 10, -4 }, { 22218, 10, -4 }, { -20009, 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 "0068E78F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 711548, 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 { 45723, 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 { "10290309 65 18045777892834501677", "10319926 262 18340480175264069080", "10411042 1 17977949313461590531", "11049842 53 18045248005460529255", "11135609 201 18057333791120295897", "11315181 36 18041558152154207694", "12107183 9 18118112585747055362", "12166972 35 12535331407544603922", "12390115 104 18341900654045194033", "12616971 3 16732985340897642406", "12788726 201 17900001583787675159", "13540713 4 18200331930304549143", "13540713 5 17751094706193159668", "14844126 61 18262802994635183635", "15183329 4 14333407840219424340", "15230672 131 18337391531565602298", "15326921 28 18118103797790864613", "15778101 99 18410293605855761096", "15927050 60 18339922615442733423", "16120349 189 18190450559761623133", "16990350 14 17690562979043741128", "17844677 252 18338801251263194944", "17980427 26 17836072387255736101", "18603816 31 13623824860271442945", "19304671 126 17413031989850816045", "21033648 29 18266191547511045805", "21304303 172 18337953519356146095", "21424621 283 18198628735422074441", "21756936 100 18413102853701066525", "21814621 53 18201433701965454458", "220451 1 17894625955796575706", "23522609 53 17676787439268463628", "23523787 8 15265912366267664349", "4073 2 18410294722990648978", "4144715 1 18339367478292402968", "4938544 92 18410572911615394528", "5265222 85 18197504141939299982", "5364581 5 18125994116917894088", "57634706 229 18128835070269872113", "58260988 114 16081664386651395683", "5969126 39 18129371769841927695", "59755656 520 18336824204311635943", "6009941 240 18343864416530979512", "6086070 43 16486958601849919122", "6327066 14 18263359201542671445", "77188 2 17617940679148914471", "9896288 288 18334581269585646683", "9981440 41 18263932051574545241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52169, 10, -2 }, { 1924, 10, -2 }, { 438, 10, -2 }, { 111, 10, -2 }, { 4063, 10, -2 }, { 224, 10, -2 }, { 14, 10, -2 }, { -1466, 10, -2 }, { -36, 10, -1 }, { -1234, 10, -2 }, { -73, 10, -2 }, { 128, 10, -2 }, { -1, 10, -2 }, { 52, 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 { 1166429, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2775, 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, 4, 10, 9, 11, 8, 7, 6, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.36", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.01", "21 0.09", "22 0.3", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.06", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "5 -0.37", "6 -0.51", "8 0.09", "9 0.31" } }, { 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 { 5, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 2 14 18 19 20 rings", "6 21 23 24 25 26 27 rings", "6 4 7 8 9 10 11 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }