PC-Compound ::= { id { id cid 8256828 }, 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 }, element { s, o, o, 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, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 22, 26, 10, 11, 8, 10, 27, 6, 9, 7, 10, 11, 12, 9, 14, 15, 13, 16, 28, 19, 20, 17, 29, 18, 30, 21, 22, 18, 31, 32, 23, 33, 24, 34, 26, 35, 36, 25, 37, 25, 38, 39, 40 }, order { single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 6, lbottom 11, right 12, rtop 16, rbottom 28, 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 }, conformers { { x { { 46024, 10, -4 }, { 162, 10, -3 }, { -18194, 10, -4 }, { 588, 10, -3 }, { 3218, 10, -4 }, { 1783, 10, -4 }, { -123, 10, -3 }, { 7425, 10, -4 }, { 6072, 10, -4 }, { 3075, 10, -4 }, { -15423, 10, -4 }, { 9495, 10, -4 }, { -26191, 10, -4 }, { 10263, 10, -4 }, { 7613, 10, -4 }, { 23047, 10, -4 }, { 11777, 10, -4 }, { 10454, 10, -4 }, { -31649, 10, -4 }, { -30467, 10, -4 }, { 30602, 10, -4 }, { 30093, 10, -4 }, { -41783, 10, -4 }, { -40602, 10, -4 }, { -46259, 10, -4 }, { 43356, 10, -4 }, { 6867, 10, -4 }, { 8014, 10, -4 }, { 11307, 10, -4 }, { 6609, 10, -4 }, { 13985, 10, -4 }, { 11634, 10, -4 }, { -28216, 10, -4 }, { -26099, 10, -4 }, { 27032, 10, -4 }, { 2681, 10, -3 }, { -46186, 10, -4 }, { -44083, 10, -4 }, { -54148, 10, -4 }, { 51233, 10, -4 } }, y { { 11803, 10, -4 }, { 8435, 10, -4 }, { 33354, 10, -4 }, { -13425, 10, -4 }, { -5248, 10, -4 }, { 3453, 10, -4 }, { 1754, 10, -3 }, { -22813, 10, -4 }, { -18591, 10, -4 }, { -19, 10, -3 }, { 21764, 10, -4 }, { 25465, 10, -4 }, { 11712, 10, -4 }, { -36133, 10, -4 }, { -27979, 10, -4 }, { 21066, 10, -4 }, { -4539, 10, -3 }, { -41322, 10, -4 }, { 9688, 10, -4 }, { 4646, 10, -4 }, { 21167, 10, -4 }, { 16258, 10, -4 }, { 224, 10, -4 }, { -4817, 10, -4 }, { -7028, 10, -4 }, { 16361, 10, -4 }, { -16513, 10, -4 }, { 35938, 10, -4 }, { -39377, 10, -4 }, { -24954, 10, -4 }, { -55772, 10, -4 }, { -4854, 10, -3 }, { 1531, 10, -3 }, { 6318, 10, -4 }, { 24562, 10, -4 }, { 15085, 10, -4 }, { -1498, 10, -4 }, { -10468, 10, -4 }, { -144, 10, -2 }, { 15309, 10, -4 } }, z { { -9332, 10, -4 }, { 23897, 10, -4 }, { -6978, 10, -4 }, { 17902, 10, -4 }, { -8812, 10, -4 }, { 703, 10, -4 }, { -2457, 10, -4 }, { 766, 10, -3 }, { -5575, 10, -4 }, { 1535, 10, -3 }, { -4067, 10, -4 }, { -4128, 10, -4 }, { -2457, 10, -4 }, { 10741, 10, -4 }, { -15826, 10, -4 }, { -3032, 10, -4 }, { 435, 10, -4 }, { -12836, 10, -4 }, { 10069, 10, -4 }, { -13528, 10, -4 }, { 8955, 10, -4 }, { -13756, 10, -4 }, { 11585, 10, -4 }, { -12013, 10, -4 }, { 544, 10, -4 }, { 6956, 10, -4 }, { 27529, 10, -4 }, { -6649, 10, -4 }, { 21058, 10, -4 }, { -26221, 10, -4 }, { 2737, 10, -4 }, { -20867, 10, -4 }, { 18704, 10, -4 }, { -2333, 10, -3 }, { 18599, 10, -4 }, { -23997, 10, -4 }, { 21363, 10, -4 }, { -20609, 10, -4 }, { 1723, 10, -4 }, { 14282, 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 "007DFD3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 828782, 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 { 40629, 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 { "11421498 54 18059590100248240921", "11488393 25 18337113350016080434", "11578080 2 16807565054999638229", "121448 382 18128244795549221101", "12553582 1 17473266474987615319", "12592029 89 18408606963429242088", "12788726 201 17399796498049740858", "12839892 36 18337659875956045896", "13681431 1 18049997796997319854", "13911987 19 18116152345277150621", "14863182 85 18262535795970924399", "14866123 147 18266729376401355770", "15209289 33 18058453265006833501", "1813 80 17765438647443080043", "19591789 44 18265612280623263687", "20028762 73 18054799652482368567", "20197701 30 18339916125466521816", "20567600 347 18408046229404846599", "20602899 9 18270417099577061576", "20775438 99 17612550525162001453", "20905425 154 18116709617294205756", "21344244 181 18128548243394638926", "22956985 138 18115304454224209234", "23419403 2 17035060586845996760", "23559900 14 17978210687309906011", "3383291 50 18410855448341155578", "404807 78 17247490979831150631", "4280585 95 17542209178227484474", "59755656 215 18334014956529972165", "6287921 2 18270398261396872643", "6669772 16 18412545436124796286", "81228 2 17618770801172766840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51722, 10, -2 }, { 699, 10, -2 }, { 501, 10, -2 }, { 166, 10, -2 }, { 21, 10, -1 }, { 677, 10, -2 }, { 4, 10, -1 }, { -471, 10, -2 }, { -7, 10, -1 }, { -262, 10, -2 }, { -81, 10, -2 }, { -3, 10, -2 }, { 36, 10, -2 }, { 5, 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 { 1141582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 278, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 23, 24, 16, 28, 15, 25, 9, 3, 29, 34, 10, 31, 17, 12, 21, 18, 30, 6, 4, 27, 14, 26, 13, 22, 2, 33, 8, 32, 11, 7, 20, 19, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "40", "1 -0.08", "10 0.63", "11 0.47", "12 -0.1", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.11", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "5 -0.63", "6 0.44", "7 0.03", "8 0.12", "9 0.18" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 16 21 22 26 rings", "6 13 19 20 23 24 25 rings", "6 4 5 6 8 9 10 rings", "6 8 9 14 15 17 18 rings" } } }, count { heavy-atom 26, 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 } }