PC-Compounds ::= { { id { id cid 2361 }, 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 { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 5, 8, 7, 4, 5, 7, 6, 11, 9, 10, 13, 12, 12, 14, 10, 22, 23, 15, 24, 25, 16, 26, 17, 18, 16, 27, 28, 19, 29, 20, 30, 21, 31, 21, 32, 33 }, order { single, single, double, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 29, 30, 31, 32, 33 }, conformers { { x { { -9388, 10, -4 }, { 8926, 10, -4 }, { 11755, 10, -4 }, { 26082, 10, -4 }, { 4329, 10, -4 }, { 32315, 10, -4 }, { 3923, 10, -4 }, { -16495, 10, -4 }, { 10698, 10, -4 }, { 24567, 10, -4 }, { 34816, 10, -4 }, { -10803, 10, -4 }, { 46318, 10, -4 }, { -31155, 10, -4 }, { 48737, 10, -4 }, { 54491, 10, -4 }, { -39376, 10, -4 }, { -36882, 10, -4 }, { -53225, 10, -4 }, { -50731, 10, -4 }, { -58902, 10, -4 }, { 4908, 10, -4 }, { 2929, 10, -3 }, { 31065, 10, -4 }, { -16381, 10, -4 }, { 51039, 10, -4 }, { 55025, 10, -4 }, { 65292, 10, -4 }, { -35333, 10, -4 }, { -30758, 10, -4 }, { -59589, 10, -4 }, { -55157, 10, -4 }, { -69685, 10, -4 } }, y { { 9464, 10, -4 }, { -26704, 10, -4 }, { -2923, 10, -4 }, { -2464, 10, -4 }, { 8934, 10, -4 }, { 10287, 10, -4 }, { -1557, 10, -3 }, { -2308, 10, -4 }, { 21263, 10, -4 }, { 21909, 10, -4 }, { -13627, 10, -4 }, { -14388, 10, -4 }, { 11471, 10, -4 }, { -551, 10, -4 }, { -12286, 10, -4 }, { 265, 10, -4 }, { -10519, 10, -4 }, { 11088, 10, -4 }, { -8859, 10, -4 }, { 12747, 10, -4 }, { 2772, 10, -4 }, { 30431, 10, -4 }, { 31685, 10, -4 }, { -23764, 10, -4 }, { -23633, 10, -4 }, { 21249, 10, -4 }, { -2111, 10, -3 }, { 1356, 10, -4 }, { -19627, 10, -4 }, { 18985, 10, -4 }, { -16599, 10, -4 }, { 21796, 10, -4 }, { 4069, 10, -4 } }, z { { -828, 10, -4 }, { 1864, 10, -4 }, { 178, 10, -4 }, { 175, 10, -4 }, { -782, 10, -4 }, { -866, 10, -4 }, { 1134, 10, -4 }, { 267, 10, -4 }, { -1787, 10, -4 }, { -1832, 10, -4 }, { 1135, 10, -4 }, { 1158, 10, -4 }, { -94, 10, -3 }, { 136, 10, -4 }, { 1054, 10, -4 }, { 12, 10, -4 }, { -5186, 10, -4 }, { 5333, 10, -4 }, { -5314, 10, -4 }, { 5207, 10, -4 }, { -117, 10, -4 }, { -2538, 10, -4 }, { -2629, 10, -4 }, { 1995, 10, -4 }, { 2125, 10, -4 }, { -1742, 10, -4 }, { 1812, 10, -4 }, { -55, 10, -4 }, { -9524, 10, -4 }, { 9617, 10, -4 }, { -9502, 10, -4 }, { 9267, 10, -4 }, { -223, 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 "0000093900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730314, 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 { 30498, 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 { "10411042 1 17832987148791465210", "10595046 47 18343018930232131309", "10688039 33 17749389226378151132", "10906281 52 18337690675794129750", "10967382 1 18409448081698863890", "11471102 20 18408602569424451428", "11578080 2 16986017179847423178", "12011746 2 18410300216058239294", "12107183 9 17621324537466780489", "12166972 35 18201439207269775185", "12236239 1 18059856168770935165", "12403259 415 18260256456394881821", "12788726 201 18059873752499687360", "12838862 33 18337091446436919616", "13140716 1 18336266850515997938", "13167823 11 18342454872298629399", "13533116 47 17917713470617804658", "13862211 1 18408600332137179194", "14251764 18 18409163325419704880", "14341114 176 18409173216407608155", "14528608 73 18412262848007575295", "14790565 3 18410016528593576980", "15099037 51 18409167722896633638", "15196674 1 18410856576824940009", "15788980 27 18334860519652369201", "15848702 151 18201160957612790255", "1601671 61 18411698751281892680", "17349148 13 18202004338939436105", "17834072 33 18343863333624136253", "18681886 176 18272926163140781946", "19784866 9 18411982429698178283", "200 152 18201718466385699753", "20028762 73 18272927224088193582", "20612939 158 18333452074995249701", "20645477 70 18411138013542876414", "21033648 144 18189324835288380997", "21033648 29 17240747511185802285", "21267235 1 18411426102405154407", "21279426 13 18192428576214403556", "21421861 104 17826230696570862170", "21641784 216 17677629583138529524", "21709351 56 18410285917964625989", "23402539 116 18201997733411785717", "23557571 272 14405197144238987939", "23558518 356 17682116926145683722", "23559900 14 18270958071866552096", "3004659 81 18333734607356393036", "335352 9 18409449185220700694", "34797466 226 16415201221061101272", "34934 24 18338513162179032696", "350125 39 18409730642706734253", "351380 180 18411136956595539689", "3545911 37 18410856560504900897", "3680242 22 18262234418010620098", "38695281 34 18273495658983740807", "4073 2 18041565844145430995", "4214541 1 18412544310626950077", "474 4 18334577979539619385", "495365 180 17489298746374492408", "5104073 3 18411138064934525289", "59755656 215 18261388910864390533", "6138700 20 18337675213812189462", "67856867 119 18272085067016597657", "9971528 1 18335417993417512900", "9981440 41 17330827436163865816", "9999458 23 17749108919964230254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42043, 10, -2 }, { 1264, 10, -2 }, { 213, 10, -2 }, { 67, 10, -2 }, { 709, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -55, 10, -2 }, { -12, 10, -2 }, { -103, 10, -2 }, { 2, 10, -2 }, { 22, 10, -2 }, { -1, 10, -2 }, { -68, 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 { 953373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2187, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.16", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.09", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "5 0.08", "7 0.47", "8 0.05", "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 { 1, 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 { "6", "1 1 acceptor", "1 2 acceptor", "6 1 3 5 7 8 12 rings", "6 14 17 18 19 20 21 rings", "6 3 4 5 6 9 10 rings", "6 4 6 11 13 15 16 rings" } } }, count { heavy-atom 21, 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 1 } } }