PC-Compounds ::= { { id { id cid 2137224 }, 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, 56, 57, 58, 59, 60, 61 }, element { o, o, o, n, n, n, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 18, 32, 19, 33, 27, 34, 7, 11, 12, 6, 10, 13, 8, 14, 10, 15, 10, 11, 13, 35, 17, 36, 37, 16, 18, 38, 19, 39, 20, 21, 23, 24, 19, 22, 40, 26, 41, 25, 29, 27, 42, 28, 43, 26, 31, 44, 30, 30, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 5525, 10, -3 }, { 49802, 10, -4 }, { -6168, 10, -4 }, { 7518, 10, -4 }, { -2392, 10, -4 }, { -16919, 10, -4 }, { 18495, 10, -4 }, { 16088, 10, -4 }, { -8597, 10, -4 }, { 2207, 10, -4 }, { -5473, 10, -4 }, { 10297, 10, -4 }, { -2042, 10, -3 }, { 31923, 10, -4 }, { 26472, 10, -4 }, { -34242, 10, -4 }, { 11387, 10, -4 }, { 42362, 10, -4 }, { 39646, 10, -4 }, { -37465, 10, -4 }, { -44448, 10, -4 }, { -50651, 10, -4 }, { 1988, 10, -4 }, { 21776, 10, -4 }, { -60736, 10, -4 }, { -57634, 10, -4 }, { 2995, 10, -4 }, { 22781, 10, -4 }, { -53732, 10, -4 }, { 13392, 10, -4 }, { -74925, 10, -4 }, { 61337, 10, -4 }, { 54623, 10, -4 }, { -16536, 10, -4 }, { -13027, 10, -4 }, { 1946, 10, -4 }, { 18908, 10, -4 }, { 34731, 10, -4 }, { 24406, 10, -4 }, { -29884, 10, -4 }, { -42241, 10, -4 }, { -6197, 10, -4 }, { 29144, 10, -4 }, { -65367, 10, -4 }, { 30876, 10, -4 }, { -44691, 10, -4 }, { -5835, 10, -3 }, { -60445, 10, -4 }, { 14229, 10, -4 }, { -78512, 10, -4 }, { -75902, 10, -4 }, { -8159, 10, -3 }, { 61676, 10, -4 }, { 55904, 10, -4 }, { 71577, 10, -4 }, { 62732, 10, -4 }, { 58537, 10, -4 }, { 46664, 10, -4 }, { -12537, 10, -4 }, { -22963, 10, -4 }, { -22835, 10, -4 } }, y { { 5529, 10, -4 }, { 28661, 10, -4 }, { -41522, 10, -4 }, { -2778, 10, -4 }, { 31223, 10, -4 }, { 30514, 10, -4 }, { 4897, 10, -4 }, { 16777, 10, -4 }, { 12234, 10, -4 }, { 20678, 10, -4 }, { 1344, 10, -4 }, { -14878, 10, -4 }, { 19499, 10, -4 }, { 14, 10, -2 }, { 2473, 10, -3 }, { 15284, 10, -4 }, { -26785, 10, -4 }, { 9328, 10, -4 }, { 20941, 10, -4 }, { 168, 10, -3 }, { 24806, 10, -4 }, { -2332, 10, -4 }, { -28601, 10, -4 }, { -35832, 10, -4 }, { 7225, 10, -4 }, { 20794, 10, -4 }, { -39655, 10, -4 }, { -46887, 10, -4 }, { -16916, 10, -4 }, { -48799, 10, -4 }, { 3174, 10, -4 }, { -2971, 10, -4 }, { 39028, 10, -4 }, { -3179, 10, -3 }, { -4977, 10, -4 }, { -16869, 10, -4 }, { -13807, 10, -4 }, { -7565, 10, -4 }, { 33793, 10, -4 }, { -5949, 10, -4 }, { 35433, 10, -4 }, { -21639, 10, -4 }, { -34457, 10, -4 }, { 28372, 10, -4 }, { -54008, 10, -4 }, { -2305, 10, -3 }, { -19288, 10, -4 }, { -19948, 10, -4 }, { -5743, 10, -3 }, { -3154, 10, -4 }, { -2221, 10, -4 }, { 11855, 10, -4 }, { 1945, 10, -4 }, { -12445, 10, -4 }, { -5056, 10, -4 }, { 44226, 10, -4 }, { 34841, 10, -4 }, { 46227, 10, -4 }, { -21875, 10, -4 }, { -31674, 10, -4 }, { -34789, 10, -4 } }, z { { 5825, 10, -4 }, { -8472, 10, -4 }, { -18806, 10, -4 }, { 11022, 10, -4 }, { -9699, 10, -4 }, { -9328, 10, -4 }, { 6237, 10, -4 }, { -1138, 10, -4 }, { 1358, 10, -4 }, { -3542, 10, -4 }, { 8335, 10, -4 }, { 18711, 10, -4 }, { -3098, 10, -4 }, { 8413, 10, -4 }, { -6055, 10, -4 }, { -83, 10, -3 }, { 9594, 10, -4 }, { 3498, 10, -4 }, { -37, 10, -2 }, { 104, 10, -4 }, { 422, 10, -4 }, { 2253, 10, -4 }, { -467, 10, -4 }, { 11358, 10, -4 }, { 3485, 10, -4 }, { 2568, 10, -4 }, { -8915, 10, -4 }, { 2913, 10, -4 }, { 3179, 10, -4 }, { -7225, 10, -4 }, { 5784, 10, -4 }, { -3867, 10, -4 }, { 57, 10, -4 }, { -19972, 10, -4 }, { 1283, 10, -3 }, { 25586, 10, -4 }, { 25401, 10, -4 }, { 13849, 10, -4 }, { -11683, 10, -4 }, { -1347, 10, -4 }, { -217, 10, -4 }, { -1366, 10, -4 }, { 19221, 10, -4 }, { 3517, 10, -4 }, { 4229, 10, -4 }, { 2369, 10, -4 }, { 12819, 10, -4 }, { -492, 10, -3 }, { -13773, 10, -4 }, { -24, 10, -2 }, { 1526, 10, -3 }, { 6299, 10, -4 }, { -13641, 10, -4 }, { -4612, 10, -4 }, { -649, 10, -4 }, { -5116, 10, -4 }, { 9382, 10, -4 }, { 2216, 10, -4 }, { -22362, 10, -4 }, { -11105, 10, -4 }, { -28413, 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 "00209C8800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1605996, 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 { 57166, 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 { "10050765 1 18119247256262394081", "10190206 1 18196641019993188006", "10906281 52 17896056415576100289", "11135926 11 18409441475954877413", "11181472 205 18268431227750617105", "11297010 23 18119230788719576349", "11421498 54 17988366962062863337", "11488393 25 18266190426160754050", "11513181 2 18201434753869068719", "11963148 33 18260261954380685171", "12156800 1 17607840431622563751", "12788726 201 17905876330228105002", "1361 2 18335704965867758464", "14028597 1 17703239420704349153", "14040221 310 17409651387090858612", "14659021 117 17548124984534073800", "14790565 3 18337954605196868728", "15274700 242 18117537725943773906", "15927050 60 18341614862347516934", "17909252 39 18123192299027952298", "18681886 176 18408600396562124288", "19311894 1 17908976948307378111", "20028762 73 18410292514854933580", "21197605 99 18261398883736572475", "21344244 181 18130803239175389982", "21344244 246 18196380221749117278", "23559900 14 18048589318655655961", "255183 313 18266999800347774776", "38695281 34 18412263938924032635", "4017518 198 18341624733031325534", "4280585 95 17543060182862962794", "4461854 278 18122644983426083827", "46194498 28 18121497951799492275", "5265222 85 18266750254152829868", "59755656 215 18260271802222859152", "6669772 16 18413114965772722062", "6700243 42 16547226944389579006", "9658208 31 18200306770749534880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66715, 10, -2 }, { 1341, 10, -2 }, { 648, 10, -2 }, { 122, 10, -2 }, { 1276, 10, -2 }, { 721, 10, -2 }, { -15, 10, -2 }, { -99, 10, -1 }, { 153, 10, -2 }, { -58, 10, -1 }, { -223, 10, -2 }, { -19, 10, -2 }, { 103, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1473179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3625, 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, 89, 47, 22, 83, 68, 26, 37, 25, 79, 94, 18, 51, 2, 19, 82, 93, 30, 27, 3, 20, 24, 80, 4, 23, 85, 95, 86, 77, 17, 43, 10, 88, 13, 90, 11, 38, 73, 58, 87, 96, 62, 42, 53, 60, 91, 31, 57, 9, 28, 75, 59, 92, 6, 78, 64, 15, 74, 61, 39, 8, 50, 81, 54, 5, 72, 46, 49, 65, 35, 21, 84, 52, 16, 70, 33, 55, 41, 36, 7, 34, 44, 76, 14, 48, 32, 45, 40, 12, 56, 71, 67, 63, 29, 66, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 0.35", "11 -0.05", "12 0.51", "13 0.35", "14 -0.15", "15 -0.15", "16 0.09", "17 -0.14", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 0.08", "28 -0.15", "29 0.14", "3 -0.36", "30 -0.15", "31 0.14", "32 0.28", "33 0.28", "34 0.28", "35 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.45", "6 -0.45", "7 0.1", "8 0.09", "9 0.03" } }, { 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 { 6, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 acceptor", "5 5 6 9 10 13 rings", "6 16 20 21 22 25 26 rings", "6 17 23 24 27 28 30 rings", "6 4 7 8 9 10 11 rings", "6 7 8 14 15 18 19 rings" } } }, count { heavy-atom 34, 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 } } }