PC-Compounds ::= { { id { id cid 31211 }, 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, 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, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 9, 14, 12, 25, 10, 5, 6, 15, 16, 7, 8, 10, 17, 18, 9, 19, 11, 20, 12, 13, 12, 21, 22, 23, 24, 26, 27, 28 }, order { single, single, single, single, double, single, single, single, single, double, 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 { { -29345, 10, -4 }, { -39166, 10, -4 }, { 42799, 10, -4 }, { 15198, 10, -4 }, { 677, 10, -4 }, { 2379, 10, -3 }, { -7685, 10, -4 }, { -4102, 10, -4 }, { -21127, 10, -4 }, { 38457, 10, -4 }, { -17542, 10, -4 }, { -26055, 10, -4 }, { 47625, 10, -4 }, { -23523, 10, -4 }, { 18813, 10, -4 }, { 16245, 10, -4 }, { 2306, 10, -3 }, { 2033, 10, -3 }, { -3265, 10, -4 }, { 2452, 10, -4 }, { -21319, 10, -4 }, { 57878, 10, -4 }, { 44506, 10, -4 }, { 47319, 10, -4 }, { -4356, 10, -3 }, { -19851, 10, -4 }, { -1582, 10, -3 }, { -31478, 10, -4 } }, y { { -15511, 10, -4 }, { 10194, 10, -4 }, { -1612, 10, -4 }, { 2289, 10, -4 }, { 4367, 10, -4 }, { 63, 10, -3 }, { -6634, 10, -4 }, { 17249, 10, -4 }, { -4712, 10, -4 }, { -1566, 10, -4 }, { 19171, 10, -4 }, { 8192, 10, -4 }, { -3704, 10, -4 }, { -28352, 10, -4 }, { 10764, 10, -4 }, { -6485, 10, -4 }, { 9557, 10, -4 }, { -798, 10, -3 }, { -16406, 10, -4 }, { 25862, 10, -4 }, { 29247, 10, -4 }, { -5133, 10, -4 }, { -12616, 10, -4 }, { 506, 10, -3 }, { 1524, 10, -4 }, { -29455, 10, -4 }, { -30594, 10, -4 }, { -35758, 10, -4 } }, z { { -1236, 10, -4 }, { -5119, 10, -4 }, { 1004, 10, -3 }, { 7783, 10, -4 }, { 434, 10, -3 }, { -4737, 10, -4 }, { 3134, 10, -4 }, { 2423, 10, -4 }, { -6, 10, -3 }, { -1468, 10, -4 }, { -77, 10, -3 }, { -2011, 10, -4 }, { -13232, 10, -4 }, { 915, 10, -4 }, { 13757, 10, -4 }, { 14301, 10, -4 }, { -11058, 10, -4 }, { -10575, 10, -4 }, { 4742, 10, -4 }, { 3348, 10, -4 }, { -2282, 10, -4 }, { -9711, 10, -4 }, { -18734, 10, -4 }, { -19752, 10, -4 }, { -5566, 10, -4 }, { 11176, 10, -4 }, { -6543, 10, -4 }, { -42, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000079EB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 37485, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "11127187 94 18408881858542448455", "11543360 7 18335996345619023268", "13024252 1 16370732517448567689", "13296908 3 17846781810703772970", "14115302 16 18408326587753493901", "14911166 2 18410845547971754141", "15219456 202 18059282288105004288", "15669948 3 18334288756136042762", "16945 1 18337659850587395897", "17870717 6 18271262529550581734", "19107657 162 18131072636672187950", "19141452 34 17917153922189220383", "1986462 14 18411985745623907670", "20279233 1 17917709085281875206", "20281407 28 18272655653637590434", "20325693 3 18336840718292103430", "20645476 183 17967812726252929087", "20645477 56 18410013191372261441", "20645477 70 16630526177358382596", "20871998 22 17978790443676266931", "20871999 31 18335138730322209215", "21061003 4 17060626619902993610", "21079973 296 18343295998693715656", "21728266 224 18262497274425486770", "22213442 358 18340486793392011832", "23402539 116 18342164541183939061", "23557571 272 18272102594740566470", "23559900 14 18342454825502213072", "2748010 2 18122608703520075745", "293599 30 18266741277782236505", "3312278 4 18410575080426322490", "4175511 318 18114455678465118029", "573450 72 18188196629490405034", "58051976 100 18334859424230136502", "77492 1 17603299332898793584", "8809292 202 18412263960367142723", "9709674 26 18200879478773778350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27051, 10, -2 }, { 792, 10, -2 }, { 203, 10, -2 }, { 89, 10, -2 }, { 89, 10, -1 }, { 99, 10, -2 }, { 4, 10, -2 }, { 141, 10, -2 }, { 184, 10, -2 }, { -281, 10, -2 }, { 0, 10, 0 }, { 83, 10, -2 }, { 1, 10, -2 }, { 35, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 552598, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1575, 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 { 1, 32, 45, 36, 22, 35, 28, 29, 34, 10, 46, 37, 41, 14, 26, 39, 44, 6, 11, 48, 42, 23, 17, 49, 12, 2, 33, 15, 4, 31, 13, 43, 19, 27, 5, 38, 7, 18, 47, 24, 25, 40, 8, 3, 9, 30, 20, 21, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.45", "11 -0.15", "12 0.08", "13 0.06", "14 0.28", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "25 0.45", "3 -0.57", "4 0.14", "5 -0.14", "6 0.06", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 5 7 8 9 11 12 rings" } } }, count { heavy-atom 14, 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 9 } } }