PC-Compounds ::= { { id { id cid 10683238 }, 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 }, element { f, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 18, 8, 9, 7, 13, 22, 6, 8, 11, 9, 12, 8, 10, 10, 21, 14, 23, 15, 24, 16, 17, 15, 25, 26, 18, 27, 19, 28, 20, 20, 29, 30 }, order { single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 41891, 10, -4 }, { -10989, 10, -4 }, { -152, 10, -2 }, { 11691, 10, -4 }, { -25063, 10, -4 }, { -26261, 10, -4 }, { -142, 10, -4 }, { -11991, 10, -4 }, { -14462, 10, -4 }, { -1558, 10, -4 }, { -36358, 10, -4 }, { -38709, 10, -4 }, { 24643, 10, -4 }, { -48759, 10, -4 }, { -49932, 10, -4 }, { 26907, 10, -4 }, { 35499, 10, -4 }, { 39816, 10, -4 }, { 48408, 10, -4 }, { 50567, 10, -4 }, { 6787, 10, -4 }, { 10999, 10, -4 }, { -35716, 10, -4 }, { -39863, 10, -4 }, { -57512, 10, -4 }, { -59596, 10, -4 }, { 18835, 10, -4 }, { 33958, 10, -4 }, { 5678, 10, -3 }, { 60617, 10, -4 } }, y { { -19384, 10, -4 }, { 2497, 10, -3 }, { -26512, 10, -4 }, { 12131, 10, -4 }, { 6304, 10, -4 }, { -7136, 10, -4 }, { 5335, 10, -4 }, { 1315, 10, -3 }, { -14706, 10, -4 }, { -755, 10, -3 }, { 13402, 10, -4 }, { -13497, 10, -4 }, { 7148, 10, -4 }, { 7039, 10, -4 }, { -6383, 10, -4 }, { -3873, 10, -4 }, { 13114, 10, -4 }, { -8848, 10, -4 }, { 8139, 10, -4 }, { -2842, 10, -4 }, { -13466, 10, -4 }, { 2216, 10, -3 }, { 23876, 10, -4 }, { -23954, 10, -4 }, { 1256, 10, -3 }, { -11311, 10, -4 }, { -8625, 10, -4 }, { 21674, 10, -4 }, { 12813, 10, -4 }, { -6716, 10, -4 } }, z { { -15756, 10, -4 }, { -403, 10, -3 }, { 9626, 10, -4 }, { 4155, 10, -4 }, { -1594, 10, -4 }, { 1955, 10, -4 }, { 3679, 10, -4 }, { -906, 10, -4 }, { 6449, 10, -4 }, { 7026, 10, -4 }, { -5849, 10, -4 }, { 1274, 10, -4 }, { 2364, 10, -4 }, { -6525, 10, -4 }, { -2968, 10, -4 }, { -5976, 10, -4 }, { 89, 10, -2 }, { -7752, 10, -4 }, { 7126, 10, -4 }, { -12, 10, -2 }, { 10672, 10, -4 }, { 5544, 10, -4 }, { -8674, 10, -4 }, { 3997, 10, -4 }, { -9826, 10, -4 }, { -3501, 10, -4 }, { -11485, 10, -4 }, { 15427, 10, -4 }, { 12228, 10, -4 }, { -2586, 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 "00A3036600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 668906, 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 { 35542, 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 18200296832970613680", "10366900 7 17988929994047527872", "105312 117 17531790378236484279", "11458722 379 18334012778975940219", "12236239 1 16660357086912599208", "12916748 109 18260267456064173697", "13402501 40 18341894091330092238", "13533116 47 17489871531212398386", "13544592 145 18411704266178260254", "13862211 1 18261664961250167347", "14115302 16 18041002877096315324", "14386348 63 18342459261675941554", "14573314 32 18411699876484294124", "14790565 3 17619069435066818041", "14866123 147 17481439174807280024", "15042514 8 18043816601084215355", "15099037 51 18334293188779577901", "15163728 17 16227713452598346047", "15196674 1 18410009939991918937", "15375358 24 18341328972323123986", "15635459 17 18201446857054785494", "15848702 151 17988929954991706927", "15961568 22 17896317086090464924", "16752209 62 18113893840739460105", "18186145 218 18409164377069812609", "19141452 34 18129944589276649919", "200 152 17275103924853261408", "20279233 1 18341898515114596242", "20374829 77 18410289215971786715", "20645477 70 17846502509049281222", "21267235 1 18334016133740952907", "21279426 13 18266739086852361615", "21285901 2 18410856533933439388", "21637258 2 16271630279247272975", "2215653 11 18343863303322014661", "23175994 123 17846500361281017577", "23402539 116 18409719682097342381", "23536379 177 17275385391915264169", "23557571 272 18409445895165222144", "23559900 14 18411138048234820032", "239999 70 18342175571002540838", "2838139 119 15502913274418260247", "2871803 45 18410576163195943774", "3004659 81 18186801336656160922", "351380 180 18412822491036508750", "3759504 43 17022904566741040459", "4028521 119 18334571326434778901", "4214541 1 18411698772746608441", "495365 180 17631720695012247240", "4990 188 18411697673224034864", "5104073 3 18272369737400861392", "5283173 99 18410851023459256152", "542803 24 16370723729729091604", "59755656 215 18333446543842445015", "69090 78 18343579663697760126", "9709674 26 18412547638946997166" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3876, 10, -1 }, { 1118, 10, -2 }, { 203, 10, -2 }, { 96, 10, -2 }, { 396, 10, -2 }, { 29, 10, -2 }, { 1, 10, -1 }, { 81, 10, -2 }, { 194, 10, -2 }, { -61, 10, -2 }, { -4, 10, -2 }, { 61, 10, -2 }, { 25, 10, -2 }, { 162, 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 { 862735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2064, 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, 24, 23, 18, 4, 15, 5, 12, 20, 6, 3, 17, 22, 2, 14, 8, 11, 19, 21, 16, 7, 9, 10 } } } } }, 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 -0.19", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.15", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.6", "5 0.09", "6 0.09", "7 0.11", "8 0.47", "9 0.47" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 13 16 17 18 19 20 rings", "6 5 6 11 12 14 15 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 3 } } }