PC-Compounds ::= { { id { id cid 25594242 }, 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 }, element { cl, s, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 7, 8, 16, 6, 8, 21, 7, 10, 11, 9, 13, 21, 14, 22, 15, 23, 13, 16, 17, 24, 15, 25, 18, 19, 26, 20, 27, 20, 28, 29 }, order { single, single, single, single, single, double, triple, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 8, lbottom 21, right 13, rtop 24, rbottom 12, parity opposite, 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 }, conformers { { x { { 64983, 10, -4 }, { 15774, 10, -4 }, { -31134, 10, -4 }, { 14425, 10, -4 }, { -18894, 10, -4 }, { 27893, 10, -4 }, { 30639, 10, -4 }, { 72, 10, -2 }, { -6918, 10, -4 }, { 38704, 10, -4 }, { 43785, 10, -4 }, { -29985, 10, -4 }, { -15313, 10, -4 }, { 51817, 10, -4 }, { 54301, 10, -4 }, { -3732, 10, -3 }, { -36571, 10, -4 }, { -51242, 10, -4 }, { -50493, 10, -4 }, { -57828, 10, -4 }, { -13823, 10, -4 }, { 36718, 10, -4 }, { 45799, 10, -4 }, { -11209, 10, -4 }, { 64506, 10, -4 }, { -30994, 10, -4 }, { -56951, 10, -4 }, { -55621, 10, -4 }, { -68667, 10, -4 } }, y { { 1952, 10, -3 }, { -18229, 10, -4 }, { 7802, 10, -4 }, { 744, 10, -3 }, { -27292, 10, -4 }, { 416, 10, -3 }, { -9498, 10, -4 }, { -3495, 10, -4 }, { -4044, 10, -4 }, { 13228, 10, -4 }, { -14384, 10, -4 }, { 6052, 10, -4 }, { 689, 10, -3 }, { 8432, 10, -4 }, { -5199, 10, -4 }, { 6558, 10, -4 }, { 4752, 10, -4 }, { 5764, 10, -4 }, { 3958, 10, -4 }, { 4464, 10, -4 }, { -16879, 10, -4 }, { 23874, 10, -4 }, { -25013, 10, -4 }, { 1693, 10, -3 }, { -8926, 10, -4 }, { 435, 10, -3 }, { 6156, 10, -4 }, { 2946, 10, -4 }, { 3845, 10, -4 } }, z { { -1146, 10, -4 }, { 806, 10, -4 }, { 21303, 10, -4 }, { -1329, 10, -4 }, { 739, 10, -4 }, { -747, 10, -4 }, { 438, 10, -4 }, { -602, 10, -4 }, { -885, 10, -4 }, { -124, 10, -3 }, { 1146, 10, -4 }, { -2382, 10, -4 }, { -2042, 10, -4 }, { -541, 10, -4 }, { 636, 10, -4 }, { 947, 10, -3 }, { -1461, 10, -3 }, { 9096, 10, -4 }, { -14984, 10, -4 }, { -3132, 10, -4 }, { 4, 10, -4 }, { -2161, 10, -4 }, { 2065, 10, -4 }, { -2801, 10, -4 }, { 1179, 10, -4 }, { -23935, 10, -4 }, { 18326, 10, -4 }, { -24504, 10, -4 }, { -3422, 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 "0186898200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 533428, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25443, 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 { "10 15 17676204710848166508", "10014705 185 18260826029240211518", "10366900 7 17704068503910747562", "10595046 47 17847058874253244141", "10906281 52 18059588982881431996", "10912923 1 17917709071885361458", "11089746 13 17847058900629832920", "11315181 36 17917428765461612568", "12107183 9 16981542901640028795", "12236239 1 17917711275361885213", "12403259 118 16732704952067564445", "12403259 415 18041558035926295005", "12788726 201 17346047670778962536", "13533116 47 18060136493055437898", "13583140 156 17312823775266990225", "13631057 29 18269267049380889135", "13675066 3 17530687602059016174", "14528608 73 17846493755710778708", "15196674 1 18409448129001747310", "15788980 27 17458063759395607606", "17349148 13 18131349678736233834", "17834072 33 17775280569011572524", "17844677 252 18262521390387265764", "19489759 90 16128655236772642867", "19784866 140 11240003338651303700", "200 152 18272646823300893717", "204376 136 18408323272397437199", "20645477 56 18187077382007953244", "20645477 70 18263077734881491038", "21033648 144 18341319098035542532", "21033648 29 18114445804325339565", "21033650 10 16772700761365075480", "21150785 3 15482671316953768608", "21236236 1 18339359777284737503", "21267235 1 18337677404487921678", "220451 1 16630809902312426231", "23198884 109 17489593367718730988", "23402539 116 17988921141872023597", "23402655 69 18272087236560131470", "23536379 177 16415480424210810166", "23559900 14 18271237335351713216", "29717793 49 17632864110122653452", "300161 21 18408879668488850924", "335352 9 18410293597962353990", "34797466 226 14907893920878081672", "34934 24 18334851736486628766", "3545911 37 18408604773286045276", "4073 2 18041000708987358538", "4340502 62 16877943810862178314", "5104073 3 18335697300020925442", "542803 24 17703790310062275324", "543368 44 18131068272479357313", "59755656 520 18413669111032922575", "633830 44 18128824036635648487", "90127 26 18041845000055968692" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42065, 10, -2 }, { 1498, 10, -2 }, { 187, 10, -2 }, { 106, 10, -2 }, { 46, 10, -1 }, { 92, 10, -2 }, { -16, 10, -2 }, { -665, 10, -2 }, { 58, 10, -2 }, { 161, 10, -2 }, { -2, 10, -2 }, { -178, 10, -2 }, { -26, 10, -2 }, { -18, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 906836, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2346, 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 "2012.02.08" }, value ivec { 1, 13, 17, 15, 6, 8, 18, 4, 11, 7, 3, 9, 12, 16, 5, 14, 10, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.18", "14 0.18", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.49", "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 -0.19", "4 -0.57", "5 -0.56", "6 0.23", "7 0.04", "8 0.33", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "5", "1 4 acceptor", "1 5 acceptor", "5 2 4 6 7 8 rings", "6 12 16 17 18 19 20 rings", "6 6 7 10 11 14 15 rings" } } }, count { heavy-atom 21, 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 1 } } }