PC-Compounds ::= { { id { id cid 8256816 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 12, 23, 44, 8, 10, 29, 7, 9, 7, 11, 12, 10, 9, 15, 16, 13, 30, 14, 19, 20, 21, 22, 17, 31, 18, 32, 18, 33, 34, 23, 35, 24, 36, 26, 37, 27, 38, 25, 25, 39, 40, 28, 41, 28, 42, 43 }, order { double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 7, lbottom 12, right 11, rtop 13, rbottom 30, parity same, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 2714, 10, -4 }, { 17589, 10, -4 }, { -48285, 10, -4 }, { 356, 10, -4 }, { 262, 10, -4 }, { 2734, 10, -4 }, { 1444, 10, -4 }, { -914, 10, -4 }, { -944, 10, -4 }, { 1573, 10, -4 }, { -8852, 10, -4 }, { 16259, 10, -4 }, { -21758, 10, -4 }, { 28106, 10, -4 }, { -2118, 10, -4 }, { -2211, 10, -4 }, { -3375, 10, -4 }, { -3422, 10, -4 }, { -28921, 10, -4 }, { -27647, 10, -4 }, { 34613, 10, -4 }, { 3231, 10, -3 }, { -41514, 10, -4 }, { -4024, 10, -3 }, { -47175, 10, -4 }, { 45764, 10, -4 }, { 43461, 10, -4 }, { 50188, 10, -4 }, { 376, 10, -4 }, { -8798, 10, -4 }, { -2088, 10, -4 }, { -2263, 10, -4 }, { -4316, 10, -4 }, { -4401, 10, -4 }, { -24563, 10, -4 }, { -2243, 10, -3 }, { 31227, 10, -4 }, { 27112, 10, -4 }, { -4465, 10, -3 }, { -56982, 10, -4 }, { 51, 10, -1 }, { 46901, 10, -4 }, { 58868, 10, -4 }, { -429, 10, -2 } }, y { { -7783, 10, -4 }, { -34719, 10, -4 }, { -1556, 10, -4 }, { 14389, 10, -4 }, { 5916, 10, -4 }, { -17198, 10, -4 }, { -2865, 10, -4 }, { 23864, 10, -4 }, { 19492, 10, -4 }, { 926, 10, -4 }, { -23957, 10, -4 }, { -22895, 10, -4 }, { -18154, 10, -4 }, { -14028, 10, -4 }, { 37415, 10, -4 }, { 28967, 10, -4 }, { 46757, 10, -4 }, { 42541, 10, -4 }, { -12569, 10, -4 }, { -17863, 10, -4 }, { -1256, 10, -3 }, { -7477, 10, -4 }, { -6901, 10, -4 }, { -12196, 10, -4 }, { -6715, 10, -4 }, { -421, 10, -3 }, { 872, 10, -4 }, { 2506, 10, -4 }, { 17586, 10, -4 }, { -34529, 10, -4 }, { 40776, 10, -4 }, { 25829, 10, -4 }, { 57318, 10, -4 }, { 49825, 10, -4 }, { -12683, 10, -4 }, { -22124, 10, -4 }, { -1777, 10, -3 }, { -8702, 10, -4 }, { -12056, 10, -4 }, { -2315, 10, -4 }, { -2938, 10, -4 }, { 6108, 10, -4 }, { 9009, 10, -4 }, { -253, 10, -3 } }, z { { 24698, 10, -4 }, { -724, 10, -3 }, { -19877, 10, -4 }, { 18803, 10, -4 }, { -7951, 10, -4 }, { -1701, 10, -4 }, { 1525, 10, -4 }, { 8603, 10, -4 }, { -4653, 10, -4 }, { 1619, 10, -3 }, { -2544, 10, -4 }, { -4256, 10, -4 }, { -549, 10, -4 }, { -3497, 10, -4 }, { 11745, 10, -4 }, { -14862, 10, -4 }, { 148, 10, -3 }, { -11811, 10, -4 }, { -11304, 10, -4 }, { 12234, 10, -4 }, { 8598, 10, -4 }, { -14907, 10, -4 }, { -9348, 10, -4 }, { 14191, 10, -4 }, { 3399, 10, -4 }, { 9312, 10, -4 }, { -14194, 10, -4 }, { -2084, 10, -4 }, { 28445, 10, -4 }, { -5058, 10, -4 }, { 22078, 10, -4 }, { -25272, 10, -4 }, { 3829, 10, -4 }, { -19809, 10, -4 }, { -21283, 10, -4 }, { 2078, 10, -3 }, { 17505, 10, -4 }, { -24365, 10, -4 }, { 24115, 10, -4 }, { 4987, 10, -4 }, { 18743, 10, -4 }, { -23067, 10, -4 }, { -1528, 10, -4 }, { -27917, 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 "007DFD3000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 956956, 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 { 45703, 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 { "10162869 55 18272098219530460307", "10764073 3 14474747774261372624", "10871710 139 18121535472850035772", "10930396 42 17978472569247167728", "11578080 2 17558532639263653842", "11582403 64 15507713513797820365", "12553582 1 18412554218483577271", "12788726 201 18262232227561130266", "13004483 165 18410294666343593618", "133893 2 17691388025186194558", "13681431 1 18268718375138467529", "13911987 19 18263379121210490158", "14251757 17 16660651820253113340", "14363568 33 18191313886483777169", "14955137 171 18196115418986039162", "15210252 30 18407758148821312404", "15840311 113 17702970096369109531", "1601671 61 18413393145940128763", "17357779 13 18272643541624080727", "1813 80 18343027721692589002", "18365409 1 16629110169469863039", "18769570 83 18334010571262419433", "18785283 64 17976557309764147931", "20567600 347 8862673412252683849", "20600515 1 17986409960414419782", "20715895 44 17751065934439170359", "21285901 2 18129938975385070991", "21304303 282 17608626346033516352", "21304303 64 18337121166803479993", "21330990 113 18343302543928599384", "21641784 216 18337124371065510748", "23419403 2 17559932429372514808", "23558518 356 17832419800263401559", "23559900 14 17387128879222267079", "3493558 16 17675926469232517309", "350125 39 18126015871201586798", "469060 322 18337969916871051120", "7164475 11 18266457594975772246", "7495541 125 17969795261693015235", "81228 2 18192162502905935426", "9981440 41 17266044933210819546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 79, 10, -1 }, { 479, 10, -2 }, { 178, 10, -2 }, { 35, 10, -2 }, { 71, 10, -1 }, { 33, 10, -2 }, { -515, 10, -2 }, { -155, 10, -2 }, { -41, 10, -2 }, { -45, 10, -2 }, { -42, 10, -2 }, { 28, 10, -2 }, { 31, 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 { 1223827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2884, 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, 21, 18, 12, 32, 15, 26, 7, 27, 6, 10, 23, 19, 4, 29, 13, 17, 11, 31, 3, 24, 9, 25, 20, 8, 14, 30, 2, 22, 5, 16, 28 } } } } }, 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 -0.57", "10 0.63", "11 -0.18", "12 0.47", "13 0.03", "14 0.09", "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 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.37", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "5 -0.63", "6 0.03", "7 0.44", "8 0.12", "9 0.18" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 13 19 20 23 24 25 rings", "6 14 21 22 26 27 28 rings", "6 4 5 7 8 9 10 rings", "6 8 9 15 16 17 18 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }