PC-Compounds ::= { { id { id cid 16745395 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 11, 16, 10, 24, 13, 14, 28, 14, 7, 8, 9, 10, 13, 14, 17, 18, 11, 19, 12, 12, 20, 15, 21, 22, 23, 25, 26, 27 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 31989, 10, -4 }, { 12166, 10, -4 }, { -16574, 10, -4 }, { -35743, 10, -4 }, { -19808, 10, -4 }, { -2679, 10, -4 }, { -1557, 10, -4 }, { -15824, 10, -4 }, { 8595, 10, -4 }, { 1084, 10, -3 }, { 20992, 10, -4 }, { 22114, 10, -4 }, { -13315, 10, -4 }, { -2366, 10, -3 }, { -21884, 10, -4 }, { 44349, 10, -4 }, { -14157, 10, -4 }, { -22065, 10, -4 }, { 7811, 10, -4 }, { 31468, 10, -4 }, { -22245, 10, -4 }, { -17612, 10, -4 }, { -31943, 10, -4 }, { 3661, 10, -4 }, { 52009, 10, -4 }, { 44038, 10, -4 }, { 47373, 10, -4 }, { -40827, 10, -4 } }, y { { -15722, 10, -4 }, { 27083, 10, -4 }, { 23662, 10, -4 }, { -21105, 10, -4 }, { -16515, 10, -4 }, { -4738, 10, -4 }, { 8718, 10, -4 }, { -10638, 10, -4 }, { -12949, 10, -4 }, { 13964, 10, -4 }, { -7704, 10, -4 }, { 5753, 10, -4 }, { 17353, 10, -4 }, { -16252, 10, -4 }, { 18806, 10, -4 }, { -9715, 10, -4 }, { -18843, 10, -4 }, { -3306, 10, -4 }, { -23457, 10, -4 }, { 10407, 10, -4 }, { 2934, 10, -3 }, { 13063, 10, -4 }, { 15076, 10, -4 }, { 317, 10, -2 }, { -17526, 10, -4 }, { -6118, 10, -4 }, { -1883, 10, -4 }, { -24744, 10, -4 } }, z { { -125, 10, -3 }, { 5381, 10, -4 }, { -12097, 10, -4 }, { -1394, 10, -4 }, { 14111, 10, -4 }, { -5225, 10, -4 }, { -1726, 10, -4 }, { -9184, 10, -4 }, { -5069, 10, -4 }, { 1929, 10, -4 }, { -1411, 10, -4 }, { 2089, 10, -4 }, { -1872, 10, -4 }, { 2504, 10, -4 }, { 10629, 10, -4 }, { 2586, 10, -4 }, { -16281, 10, -4 }, { -14405, 10, -4 }, { -7756, 10, -4 }, { 5019, 10, -4 }, { 13523, 10, -4 }, { 18896, 10, -4 }, { 8552, 10, -4 }, { 4649, 10, -4 }, { 2152, 10, -4 }, { 12927, 10, -4 }, { -4449, 10, -4 }, { 6166, 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 "00FF83B300000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 513909, 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 { 35581, 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 { "11086676 242 18269014109501527411", "11471102 22 18121787385034000475", "11578080 2 16843006932480292947", "11680611 10 18114726158283261920", "11680986 33 18270102604475359472", "12138202 78 18266173027147458445", "12138202 97 18045780091772984430", "12382932 28 18198905808114757114", "12423570 1 10706637377694883156", "13140716 1 18342170017351468560", "13380535 76 18053655876573006158", "13538477 17 18045776798240222730", "14790565 3 17617386520508706061", "161256 15 18268430316119427532", "16945 1 18053100614837761356", "193761 8 18412822520975088524", "20588541 1 17983577407918102796", "20871998 184 18130503042145988054", "21339142 51 18266736888166884908", "21501502 16 18410303522603042060", "2334 1 18341325665346083572", "23526113 38 17901634349917171335", "23557571 272 18202013101464225518", "23559900 14 18054221039373951750", "2748010 2 18271794714674353836", "5104073 3 18269824351710396426", "54173680 148 18268148656585749550", "81228 2 18335150760615223963", "8809292 202 18335419049868262527" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29993, 10, -2 }, { 525, 10, -2 }, { 284, 10, -2 }, { 96, 10, -2 }, { 396, 10, -2 }, { 97, 10, -2 }, { 6, 10, -2 }, { -289, 10, -2 }, { 75, 10, -2 }, { -177, 10, -2 }, { 17, 10, -2 }, { -55, 10, -2 }, { 6, 10, -2 }, { 28, 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 { 627207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1702, 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 { 4, 24, 18, 16, 26, 25, 15, 12, 11, 1, 20, 21, 13, 6, 27, 23, 19, 2, 9, 17, 3, 22, 10, 7, 8, 14, 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 { "20", "1 -0.36", "10 0.08", "11 0.08", "12 -0.15", "13 0.42", "14 0.66", "15 0.06", "16 0.28", "19 0.15", "2 -0.53", "20 0.15", "24 0.45", "28 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.14", "7 0.09", "8 0.2", "9 -0.15" } }, { 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 14 anion", "6 6 7 9 10 11 12 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 31 } } }