PC-Compounds ::= { { id { id cid 198910 }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, 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, c, h, h, h, h, 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, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 22, 23, 24, 24, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 17, 23, 18, 25, 28, 25, 27, 29, 8, 14, 15, 18, 20, 42, 9, 10, 30, 13, 16, 18, 12, 31, 32, 12, 14, 17, 33, 19, 34, 15, 35, 36, 37, 38, 39, 40, 20, 21, 22, 41, 23, 25, 24, 26, 43, 44, 45, 46, 47, 27, 48, 27, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 16, bottom 13, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 14, bottom 17, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 11, bottom 19, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 22, bottom 11, below 41, parity counterclockwise, type tetrahedral } }, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 4677, 10, -3 }, { -6958, 10, -4 }, { 10763, 10, -4 }, { 14705, 10, -4 }, { -54492, 10, -4 }, { 1332, 10, -3 }, { -2514, 10, -3 }, { 4595, 10, -4 }, { -9238, 10, -4 }, { 915, 10, -3 }, { 32894, 10, -4 }, { 23733, 10, -4 }, { -7999, 10, -4 }, { 27012, 10, -4 }, { 6986, 10, -4 }, { -20604, 10, -4 }, { 46995, 10, -4 }, { -13173, 10, -4 }, { 25846, 10, -4 }, { -29524, 10, -4 }, { -22998, 10, -4 }, { 54899, 10, -4 }, { 36462, 10, -4 }, { -40936, 10, -4 }, { 16574, 10, -4 }, { -34485, 10, -4 }, { -4338, 10, -3 }, { 1362, 10, -4 }, { -63138, 10, -4 }, { 5154, 10, -4 }, { 8832, 10, -4 }, { 2071, 10, -4 }, { 33756, 10, -4 }, { 26908, 10, -4 }, { -13512, 10, -4 }, { -1171, 10, -3 }, { 27462, 10, -4 }, { 33206, 10, -4 }, { 10324, 10, -4 }, { 9018, 10, -4 }, { 52734, 10, -4 }, { -30115, 10, -4 }, { -1619, 10, -3 }, { 55647, 10, -4 }, { 65031, 10, -4 }, { 50416, 10, -4 }, { 38266, 10, -4 }, { -47339, 10, -4 }, { -36522, 10, -4 }, { -2462, 10, -4 }, { -7013, 10, -4 }, { 6265, 10, -4 }, { -67478, 10, -4 }, { -71441, 10, -4 }, { -58117, 10, -4 } }, y { { -6266, 10, -4 }, { 30646, 10, -4 }, { -27083, 10, -4 }, { -32609, 10, -4 }, { -17055, 10, -4 }, { 2114, 10, -3 }, { 16047, 10, -4 }, { 9597, 10, -4 }, { 16222, 10, -4 }, { 2148, 10, -4 }, { 9019, 10, -4 }, { -2786, 10, -4 }, { 27556, 10, -4 }, { 17004, 10, -4 }, { 28576, 10, -4 }, { 6696, 10, -4 }, { 3884, 10, -4 }, { 22166, 10, -4 }, { -14434, 10, -4 }, { 7009, 10, -4 }, { -1643, 10, -4 }, { -1268, 10, -4 }, { -15278, 10, -4 }, { -754, 10, -4 }, { -25761, 10, -4 }, { -9614, 10, -4 }, { -9172, 10, -4 }, { -37811, 10, -4 }, { -16176, 10, -4 }, { 2729, 10, -4 }, { 8856, 10, -4 }, { -5846, 10, -4 }, { 15978, 10, -4 }, { -6113, 10, -4 }, { 25478, 10, -4 }, { 37089, 10, -4 }, { 11108, 10, -4 }, { 25913, 10, -4 }, { 38995, 10, -4 }, { 24024, 10, -4 }, { 12237, 10, -4 }, { 17933, 10, -4 }, { -2044, 10, -4 }, { 6374, 10, -4 }, { -407, 10, -3 }, { -10264, 10, -4 }, { -23334, 10, -4 }, { 99, 10, -4 }, { -16225, 10, -4 }, { -37859, 10, -4 }, { -3626, 10, -3 }, { -47392, 10, -4 }, { -6168, 10, -4 }, { -23101, 10, -4 }, { -1944, 10, -3 } }, z { { 9603, 10, -4 }, { -17767, 10, -4 }, { -11066, 10, -4 }, { 11066, 10, -4 }, { 4708, 10, -4 }, { 4885, 10, -4 }, { -15378, 10, -4 }, { 2547, 10, -4 }, { 2304, 10, -4 }, { -9975, 10, -4 }, { -4265, 10, -4 }, { -8616, 10, -4 }, { 12673, 10, -4 }, { 77, 10, -2 }, { 15747, 10, -4 }, { 4918, 10, -4 }, { -588, 10, -4 }, { -11534, 10, -4 }, { 709, 10, -4 }, { -5781, 10, -4 }, { 15707, 10, -4 }, { -12626, 10, -4 }, { 8839, 10, -4 }, { -6226, 10, -4 }, { 1127, 10, -4 }, { 15512, 10, -4 }, { 4631, 10, -4 }, { -12254, 10, -4 }, { -6599, 10, -4 }, { 11127, 10, -4 }, { -18665, 10, -4 }, { -12263, 10, -4 }, { -12734, 10, -4 }, { -18597, 10, -4 }, { 21916, 10, -4 }, { 8722, 10, -4 }, { 16944, 10, -4 }, { 9322, 10, -4 }, { 16023, 10, -4 }, { 25524, 10, -4 }, { 3618, 10, -4 }, { -24, 10, -1 }, { 2414, 10, -3 }, { -20421, 10, -4 }, { -9535, 10, -4 }, { -16956, 10, -4 }, { 15838, 10, -4 }, { -14916, 10, -4 }, { 23901, 10, -4 }, { -22495, 10, -4 }, { -5384, 10, -4 }, { -10282, 10, -4 }, { -7582, 10, -4 }, { -4867, 10, -4 }, { -15771, 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 "000308FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94614, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56082, 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 { "10366900 7 18334583450948159602", "1100329 8 18127408063058587978", "11488393 25 17700708263586680806", "12553582 1 18130781257020773405", "12596602 18 16917071100700046619", "13140716 1 18197212757676458826", "13224815 77 18339929195257751292", "13402501 40 18334296508900438067", "13544653 18 18410017636905967105", "13631057 29 18408887304740308088", "13911987 19 18412826902131829364", "14178342 30 18054229830591414008", "14223421 5 18194124014702198774", "14787075 74 18410860983930975098", "14840074 17 18338525230430856647", "15324884 4 18045766034815243725", "15927050 60 17624130903437080276", "17492 54 18189347903752931954", "20028762 73 17774722081725040007", "20775530 9 18044385919698670075", "20905425 154 18189048707493407331", "21285901 2 17968088721173046015", "22393880 68 18117282450283555494", "23559900 14 18114737157774134700", "3383291 50 18272094839085697782", "338550 245 17834113422555206303", "35225 105 15181703291044615008", "3737641 26 18058183734044081470", "392239 28 17915999387787481320", "4258327 124 17679039325345777516", "445580 102 18339920390190088446", "463206 1 18267583692609508819", "5309563 4 18412824716051224673", "57527295 17 18197191704211244709", "9709674 26 18047187453808747334", "9896288 288 17700134301594568056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5575, 10, -1 }, { 1, 10, 1 }, { 378, 10, -2 }, { 152, 10, -2 }, { 5, 10, 0 }, { 128, 10, -2 }, { -3, 10, -2 }, { 503, 10, -2 }, { -59, 10, -2 }, { -3, 10, -1 }, { -13, 10, -2 }, { 29, 10, -2 }, { -36, 10, -2 }, { 34, 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 { 1227905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3, 10, 2 } } } } }, 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, 6, 3, 8, 2, 4, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "12 0.14", "14 0.27", "15 0.27", "16 -0.14", "17 0.28", "18 0.57", "19 -0.12", "2 -0.57", "20 0.12", "21 -0.15", "23 -0.07", "24 -0.15", "25 0.71", "26 -0.15", "27 0.08", "28 0.28", "29 0.28", "3 -0.43", "4 -0.57", "42 0.37", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "6 -0.81", "7 -0.55", "8 0.27", "9 0.2" } }, { 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 { 44, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "5 6 8 9 13 15 rings", "5 7 9 16 18 20 rings", "6 1 11 12 17 19 23 rings", "6 16 20 21 24 26 27 rings", "6 6 8 10 11 12 14 rings" } } }, count { heavy-atom 29, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }