PC-Compounds ::= { { id { id cid 1228 }, 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 }, element { p, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15 }, aid2 { 4, 5, 6, 15, 16, 31, 16, 32, 33, 9, 10, 12, 11, 13, 28, 11, 17, 18, 13, 19, 20, 16, 21, 14, 22, 23, 24, 25, 15, 26, 27, 29, 30 }, order { single, single, double, single, 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 } }, stereo { tetrahedral { center 11, above 8, top 9, bottom 16, below 21, parity any, 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 }, conformers { { x { { 46186, 10, -4 }, { -44572, 10, -4 }, { -51915, 10, -4 }, { 56953, 10, -4 }, { 45696, 10, -4 }, { 48232, 10, -4 }, { -6216, 10, -4 }, { -30848, 10, -4 }, { -18792, 10, -4 }, { -6227, 10, -4 }, { -30781, 10, -4 }, { 5265, 10, -4 }, { -18253, 10, -4 }, { 18274, 10, -4 }, { 30535, 10, -4 }, { -43537, 10, -4 }, { -19673, 10, -4 }, { -18789, 10, -4 }, { 2479, 10, -4 }, { -6274, 10, -4 }, { -30904, 10, -4 }, { 5227, 10, -4 }, { 4808, 10, -4 }, { -18357, 10, -4 }, { -17455, 10, -4 }, { 19066, 10, -4 }, { 18902, 10, -4 }, { -31871, 10, -4 }, { 30597, 10, -4 }, { 30135, 10, -4 }, { -52874, 10, -4 }, { 665, 10, -2 }, { 53086, 10, -4 } }, y { { -939, 10, -4 }, { -18661, 10, -4 }, { -124, 10, -4 }, { -9574, 10, -4 }, { 13157, 10, -4 }, { -263, 10, -4 }, { -75, 10, -3 }, { 14162, 10, -4 }, { -744, 10, -3 }, { 13106, 10, -4 }, { 317, 10, -4 }, { -8098, 10, -4 }, { 20794, 10, -4 }, { -1286, 10, -4 }, { -858, 10, -3 }, { -5819, 10, -4 }, { -856, 10, -3 }, { -17572, 10, -4 }, { 18703, 10, -4 }, { 13459, 10, -4 }, { 201, 10, -4 }, { -18327, 10, -4 }, { -8838, 10, -4 }, { 30934, 10, -4 }, { 21865, 10, -4 }, { 8907, 10, -4 }, { -642, 10, -4 }, { 14247, 10, -4 }, { -1891, 10, -3 }, { -9009, 10, -4 }, { -22874, 10, -4 }, { -758, 10, -3 }, { 19504, 10, -4 } }, z { { -906, 10, -4 }, { -3865, 10, -4 }, { 7183, 10, -4 }, { 7381, 10, -4 }, { 6856, 10, -4 }, { -15632, 10, -4 }, { -2521, 10, -4 }, { 203, 10, -4 }, { 1064, 10, -4 }, { 2348, 10, -4 }, { -4489, 10, -4 }, { 2755, 10, -4 }, { -3175, 10, -4 }, { -1449, 10, -4 }, { 3898, 10, -4 }, { 35, 10, -3 }, { 11967, 10, -4 }, { -3156, 10, -4 }, { -1169, 10, -4 }, { 13324, 10, -4 }, { -1546, 10, -3 }, { -1211, 10, -4 }, { 13699, 10, -4 }, { 975, 10, -4 }, { -14066, 10, -4 }, { 2415, 10, -4 }, { -12379, 10, -4 }, { 10362, 10, -4 }, { 243, 10, -4 }, { 14843, 10, -4 }, { -776, 10, -4 }, { 6341, 10, -4 }, { 5713, 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 "000004CC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -105292, 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 { 55915, 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 { "11287383 113 18060137665365043594", "12236239 1 17749392554813722502", "124424 183 11963397331648729951", "13081056 2 18342737421117423216", "13167823 11 18260823744555337850", "13533116 47 18040710334558959362", "13862211 1 18409726292004856271", "14123238 8 17821729442127444918", "1420 363 18260552220732762002", "15048467 5 17418098689796485529", "17834072 33 18186803582390981974", "187816 3 17603585235960380163", "18785283 64 17558250279903897768", "200 152 17385443215319771327", "20300324 65 18409167701268816297", "20645477 70 16916797245470202822", "21267235 1 18408610240742613186", "21652331 79 18411133658477784072", "2297311 6 18272663332691014644", "23402539 116 18408035217493769663", "23557571 272 18130239163465770188", "23559900 14 18053092922504355042", "4214541 1 18337951190913827896", "4463277 17 18410293610488371001", "474229 33 18410571794787332079", "5104073 3 18336826368853814928", "5374978 207 18408880746499262272", "542803 24 17346600780909203050", "59345606 84 18410290307120346191", "7495541 125 17988637536659911498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29381, 10, -2 }, { 1246, 10, -2 }, { 158, 10, -2 }, { 83, 10, -2 }, { 813, 10, -2 }, { 51, 10, -2 }, { -15, 10, -2 }, { -254, 10, -2 }, { 38, 10, -2 }, { -111, 10, -2 }, { 1, 10, -2 }, { 67, 10, -2 }, { 0, 10, 0 }, { -17, 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 { 563246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1798, 10, -1 } } } } }, 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, 38, 26, 6, 28, 27, 15, 42, 33, 40, 34, 11, 31, 32, 25, 13, 23, 8, 2, 21, 3, 39, 5, 9, 44, 10, 17, 4, 19, 24, 22, 7, 41, 20, 16, 30, 37, 43, 18, 35, 36, 12, 14, 29 } } } } }, 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 1.24", "10 0.27", "11 0.33", "12 0.27", "13 0.27", "16 0.66", "2 -0.65", "28 0.36", "3 -0.57", "31 0.5", "32 0.5", "33 0.5", "4 -0.77", "5 -0.77", "6 -0.7", "7 -0.81", "8 -0.9", "9 0.27" } }, { 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 { 62, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 8 donor", "3 2 3 16 anion", "4 1 4 5 6 anion", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }