PC-Compounds ::= { { id { id cid 52579508 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 12, 13, 14, 17, 14, 16, 18, 15, 13, 15, 30, 8, 9, 10, 24, 9, 25, 26, 27, 28, 11, 12, 13, 14, 29, 16, 19, 22, 31, 32, 20, 21, 21, 33, 23, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -15987, 10, -4 }, { -7008, 10, -4 }, { -25401, 10, -4 }, { 29399, 10, -4 }, { 11742, 10, -4 }, { 3309, 10, -4 }, { -4655, 10, -3 }, { -49967, 10, -4 }, { -5728, 10, -3 }, { -33243, 10, -4 }, { -20499, 10, -4 }, { -32241, 10, -4 }, { -10241, 10, -4 }, { -18206, 10, -4 }, { 13464, 10, -4 }, { 27444, 10, -4 }, { -3667, 10, -4 }, { 42825, 10, -4 }, { 39474, 10, -4 }, { 47339, 10, -4 }, { 49462, 10, -4 }, { 8899, 10, -4 }, { 46933, 10, -4 }, { -49782, 10, -4 }, { -43234, 10, -4 }, { -55338, 10, -4 }, { -6756, 10, -3 }, { -55317, 10, -4 }, { -40237, 10, -4 }, { 6434, 10, -4 }, { -1979, 10, -4 }, { -11931, 10, -4 }, { 4092, 10, -3 }, { 57605, 10, -4 }, { 4116, 10, -3 }, { 60159, 10, -4 }, { 11759, 10, -4 }, { 17163, 10, -4 }, { 7425, 10, -4 }, { 36736, 10, -4 }, { 50465, 10, -4 }, { 533, 10, -2 } }, y { { 26195, 10, -4 }, { -17063, 10, -4 }, { -21218, 10, -4 }, { -277, 10, -4 }, { 30316, 10, -4 }, { 8358, 10, -4 }, { -28, 10, -4 }, { -10834, 10, -4 }, { 2263, 10, -4 }, { 7351, 10, -4 }, { 998, 10, -4 }, { 21047, 10, -4 }, { 10082, 10, -4 }, { -13208, 10, -4 }, { 18181, 10, -4 }, { 13152, 10, -4 }, { -30983, 10, -4 }, { -2288, 10, -4 }, { 19738, 10, -4 }, { -16262, 10, -4 }, { 9711, 10, -4 }, { -33104, 10, -4 }, { -22127, 10, -4 }, { -1518, 10, -4 }, { -12967, 10, -4 }, { -1949, 10, -3 }, { 2396, 10, -4 }, { 8817, 10, -4 }, { 28325, 10, -4 }, { -1317, 10, -4 }, { -34223, 10, -4 }, { -36734, 10, -4 }, { 30423, 10, -4 }, { -16983, 10, -4 }, { -2244, 10, -3 }, { 11087, 10, -4 }, { -43657, 10, -4 }, { -27244, 10, -4 }, { -29699, 10, -4 }, { -22007, 10, -4 }, { -32484, 10, -4 }, { -1637, 10, -3 } }, z { { 386, 10, -4 }, { -3494, 10, -4 }, { 9708, 10, -4 }, { -687, 10, -4 }, { -1335, 10, -4 }, { 263, 10, -4 }, { 4582, 10, -4 }, { -5253, 10, -4 }, { -5653, 10, -4 }, { 3052, 10, -4 }, { 2575, 10, -4 }, { 197, 10, -3 }, { 1142, 10, -4 }, { 3451, 10, -4 }, { -904, 10, -4 }, { -1383, 10, -4 }, { -3382, 10, -4 }, { -1324, 10, -4 }, { -2458, 10, -4 }, { -73, 10, -3 }, { -2422, 10, -4 }, { -11554, 10, -4 }, { 13449, 10, -4 }, { 14831, 10, -4 }, { -13467, 10, -4 }, { -1563, 10, -4 }, { -2233, 10, -4 }, { -14052, 10, -4 }, { 204, 10, -3 }, { 651, 10, -4 }, { 6945, 10, -4 }, { -7698, 10, -4 }, { -3182, 10, -4 }, { -4518, 10, -4 }, { -7342, 10, -4 }, { -3105, 10, -4 }, { -11682, 10, -4 }, { -7423, 10, -4 }, { -21855, 10, -4 }, { 17444, 10, -4 }, { 13357, 10, -4 }, { 2025, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03224CB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 359136, 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 { 35522, 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 { "10616163 171 18338242664843422478", "10693767 8 18057584651390726983", "10759866 29 18188222000004744644", "107951 10 17676487297873312947", "12107183 9 17976823077929757144", "12403260 363 18412262831144418525", "12592029 89 18341056228767298747", "12788726 201 18059586779753685344", "12838862 33 18339061775415854764", "12839892 36 18271517598636027743", "13140716 1 18267317606447339849", "13402501 40 18411703166518868134", "13533116 47 18411697699104874872", "13551218 46 18410012104724118411", "13862211 1 18411978057658886431", "15006816 218 18197503926420684838", "15099037 51 18409448132937856125", "15196674 1 18410294679244391040", "15403338 16 17532640248632052082", "17349148 13 18272090491543987453", "17857418 61 18410007728258003792", "1813 80 17095244718040185748", "19591789 44 18411136896561092500", "19930381 70 18267587901039045087", "20028762 73 18131345310807852719", "20645477 70 18409731734097328236", "21267235 1 18410302397622193424", "21279426 13 18335135333198263581", "21521239 73 18129084775826778599", "23402539 116 18343017822489797957", "23559900 14 18267301126168072040", "23566358 2 18267019445691521917", "266924 87 18339074866497655541", "3004659 81 18187647977672944168", "335352 9 18410013247934739445", "34934 24 18337950224952374712", "3680242 22 18337677390896307346", "5104073 3 18412829057751933016", "59755656 215 18336826390951227517", "6138700 20 18338518521723737902", "9709674 26 18340779160432029158" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44872, 10, -2 }, { 1151, 10, -2 }, { 369, 10, -2 }, { 85, 10, -2 }, { 85, 10, -2 }, { 129, 10, -2 }, { -7, 10, -2 }, { 108, 10, -2 }, { -26, 10, -2 }, { 143, 10, -2 }, { 4, 10, -1 }, { 18, 10, -2 }, { 45, 10, -2 }, { -67, 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 { 937352, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2575, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 16, 20, 32, 30, 2, 45, 47, 8, 26, 6, 11, 41, 9, 37, 31, 43, 18, 21, 24, 46, 50, 14, 28, 40, 51, 7, 44, 4, 22, 39, 48, 34, 17, 3, 5, 29, 27, 38, 19, 36, 13, 35, 25, 12, 52, 10, 23, 15, 49, 33, 42, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "10 -0.09", "11 -0.09", "12 -0.11", "13 0.1", "14 0.81", "15 0.71", "16 0.05", "17 0.28", "18 -0.04", "19 -0.15", "2 -0.43", "20 0.18", "21 -0.15", "24 0.1", "25 0.1", "26 0.1", "27 0.1", "28 0.1", "29 0.15", "3 -0.57", "30 0.37", "33 0.15", "36 0.15", "4 -0.28", "5 -0.57", "6 -0.49", "7 -0.01", "8 -0.2", "9 -0.2" } }, { 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 { 86, 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 { "7", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 10 11 12 13 rings", "5 4 16 18 19 21 rings" } } }, count { heavy-atom 23, 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 11 } } }