PC-Compounds ::= { { id { id cid 69411057 }, 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 }, element { o, o, c, 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, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14 }, aid2 { 12, 13, 12, 4, 6, 7, 5, 15, 8, 12, 9, 16, 10, 17, 18, 19, 20, 11, 21, 11, 22, 23, 14, 24, 25, 26 }, order { single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 4, ltop 3, lbottom 15, right 5, rtop 8, rbottom 12, parity any, 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 }, conformers { { x { { -30062, 10, -4 }, { -23665, 10, -4 }, { 16938, 10, -4 }, { 272, 10, -3 }, { -7534, 10, -4 }, { 25648, 10, -4 }, { 21734, 10, -4 }, { -6377, 10, -4 }, { 39156, 10, -4 }, { 3524, 10, -3 }, { 43951, 10, -4 }, { -21187, 10, -4 }, { -4311, 10, -3 }, { -53452, 10, -4 }, { 919, 10, -4 }, { 22056, 10, -4 }, { 15125, 10, -4 }, { -13483, 10, -4 }, { 354, 10, -3 }, { -8544, 10, -4 }, { 45939, 10, -4 }, { 38979, 10, -4 }, { 54468, 10, -4 }, { -44115, 10, -4 }, { -63434, 10, -4 }, { -52095, 10, -4 } }, y { { -5774, 10, -4 }, { 1648, 10, -3 }, { 2882, 10, -4 }, { 6232, 10, -4 }, { -721, 10, -4 }, { 11964, 10, -4 }, { -9382, 10, -4 }, { -12844, 10, -4 }, { 8782, 10, -4 }, { -12564, 10, -4 }, { -3482, 10, -4 }, { 4638, 10, -4 }, { -2068, 10, -4 }, { -4142, 10, -4 }, { 15164, 10, -4 }, { 2156, 10, -3 }, { -16569, 10, -4 }, { -12217, 10, -4 }, { -13889, 10, -4 }, { -21923, 10, -4 }, { 15853, 10, -4 }, { -22106, 10, -4 }, { -5958, 10, -4 }, { 2675, 10, -4 }, { -995, 10, -4 }, { -8992, 10, -4 } }, z { { -1427, 10, -4 }, { -2995, 10, -4 }, { -1979, 10, -4 }, { -3474, 10, -4 }, { 1795, 10, -4 }, { 4038, 10, -4 }, { -6577, 10, -4 }, { 10583, 10, -4 }, { 5457, 10, -4 }, { -5159, 10, -4 }, { 858, 10, -4 }, { -1173, 10, -4 }, { -4062, 10, -4 }, { 4115, 10, -4 }, { -9422, 10, -4 }, { 7676, 10, -4 }, { -11364, 10, -4 }, { 189, 10, -2 }, { 15078, 10, -4 }, { 4865, 10, -4 }, { 10143, 10, -4 }, { -8754, 10, -4 }, { 1958, 10, -4 }, { -13737, 10, -4 }, { 129, 10, -3 }, { 13716, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042320F100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 421069, 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 { 15223, 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 { "10608611 8 18411976958126555880", "12236239 1 15985386694314895560", "13690532 89 17822009804623132451", "14115302 16 17313393356665850910", "14123238 8 18131069342152566999", "14252887 29 18272658926207634014", "14993402 34 16370730326508662655", "15048467 5 16917354736298384705", "18186145 218 18335700490321769548", "19141452 34 18272372010035036095", "200 152 17847061077634783403", "20201158 50 18411703175530945146", "20279233 1 18335145301854248138", "20645477 70 18201158767358999222", "21267235 1 18342747295173396798", "22485316 2 17917709119604768463", "23402539 116 18336538387376216087", "23402655 69 18343861095698489229", "23557571 272 18341900653586758429", "23559900 14 18336547217913476376", "26918003 58 18202845465313800227", "33824 294 18413388722640843534", "366044 4 18040433308719844195", "42 15 18412827975509246733", "4990 188 18334295348932031875", "5104073 3 18342455885494083136", "5374978 207 18343862225316969224", "57812782 119 18411135831314108180", "69090 78 18342453763880822231", "77779 3 18272652329132534045", "9709674 26 18411986870668495078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27637, 10, -2 }, { 985, 10, -2 }, { 131, 10, -2 }, { 82, 10, -2 }, { 689, 10, -2 }, { 8, 10, -2 }, { -8, 10, -2 }, { -94, 10, -2 }, { -27, 10, -2 }, { -52, 10, -2 }, { -3, 10, -2 }, { -7, 10, -2 }, { -12, 10, -2 }, { 63, 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 { 568361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1586, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 14, 1, 17, 18, 5, 3, 13, 19, 10, 4, 8, 2, 7, 12, 16, 9, 15, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.71", "13 -0.07", "14 -0.3", "15 0.15", "16 0.15", "17 0.15", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 0.03", "4 -0.18", "5 -0.12", "6 -0.15", "7 -0.15", "8 0.14", "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 { "3", "1 2 acceptor", "1 8 hydrophobe", "6 3 6 7 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }