PC-Compounds ::= { { id { id cid 129648 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19 }, aid2 { 7, 11, 9, 12, 6, 25, 18, 31, 20, 32, 7, 8, 9, 10, 21, 11, 13, 22, 23, 12, 14, 15, 16, 17, 24, 19, 26, 18, 27, 20, 28, 18, 29, 20, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 9, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 10, bottom 6, below 21, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 6232, 10, -4 }, { -1565, 10, -3 }, { 4712, 10, -4 }, { 534, 10, -2 }, { -56027, 10, -4 }, { 4972, 10, -4 }, { -1563, 10, -4 }, { 18785, 10, -4 }, { -1527, 10, -4 }, { -15873, 10, -4 }, { 1865, 10, -3 }, { -22092, 10, -4 }, { 30512, 10, -4 }, { -23359, 10, -4 }, { 30021, 10, -4 }, { -35591, 10, -4 }, { 42172, 10, -4 }, { 41921, 10, -4 }, { -36786, 10, -4 }, { -42908, 10, -4 }, { -1347, 10, -4 }, { 245, 10, -4 }, { 2568, 10, -4 }, { 30698, 10, -4 }, { -4595, 10, -4 }, { -1878, 10, -3 }, { 29723, 10, -4 }, { -40325, 10, -4 }, { 51458, 10, -4 }, { -42437, 10, -4 }, { 60655, 10, -4 }, { -58613, 10, -4 } }, y { { -13133, 10, -4 }, { 18635, 10, -4 }, { 2038, 10, -3 }, { -14689, 10, -4 }, { -6151, 10, -4 }, { 11054, 10, -4 }, { -223, 10, -3 }, { 6202, 10, -4 }, { 16989, 10, -4 }, { -3361, 10, -4 }, { -7656, 10, -4 }, { 7033, 10, -4 }, { 1328, 10, -3 }, { -1478, 10, -3 }, { -1494, 10, -3 }, { 616, 10, -3 }, { 6108, 10, -4 }, { -791, 10, -3 }, { -15738, 10, -4 }, { -5253, 10, -4 }, { -3302, 10, -4 }, { 10908, 10, -4 }, { 26956, 10, -4 }, { 24113, 10, -4 }, { 22496, 10, -4 }, { -22968, 10, -4 }, { -2576, 10, -3 }, { 14382, 10, -4 }, { 11542, 10, -4 }, { -24655, 10, -4 }, { -8298, 10, -4 }, { 1991, 10, -4 } }, z { { -3045, 10, -4 }, { 6371, 10, -4 }, { -15095, 10, -4 }, { 6644, 10, -4 }, { 6704, 10, -4 }, { -4409, 10, -4 }, { -866, 10, -3 }, { -1836, 10, -4 }, { 8045, 10, -4 }, { -4104, 10, -4 }, { -1019, 10, -4 }, { 2928, 10, -4 }, { 147, 10, -4 }, { -7313, 10, -4 }, { 1878, 10, -4 }, { 6425, 10, -4 }, { 2949, 10, -4 }, { 3827, 10, -4 }, { -3633, 10, -4 }, { 3196, 10, -4 }, { -19609, 10, -4 }, { 17021, 10, -4 }, { 10072, 10, -4 }, { -369, 10, -4 }, { -16957, 10, -4 }, { -1281, 10, -3 }, { 2579, 10, -4 }, { 11741, 10, -4 }, { 452, 10, -3 }, { -6209, 10, -4 }, { 7695, 10, -4 }, { 11355, 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 "0001FA7000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 671092, 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 { 51024, 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 { "10062212 137 18271803579413123215", "11132069 177 18131069316161249574", "11578080 2 18265309833327353085", "11806522 49 18410009974351670210", "12107183 9 17765157167923184154", "12236239 1 18411420626664587491", "12251169 10 18343018869991916790", "12633257 1 17060618923300792571", "13140716 1 18200310064741543419", "13288520 33 18337953394527579790", "13544653 18 18408042935291258219", "13675066 3 18335702771307976377", "13760787 5 18410005576357959023", "13862211 1 18343579664193801327", "14341114 176 18343586222587613882", "14787075 74 18341893060295263864", "14943859 89 10447927282357062293", "15142383 8 17749389227068844229", "15196674 1 18413107272837324497", "15209289 33 18335983095065101674", "15375462 189 18411415124495061323", "15375462 478 18343864420082096277", "15536298 74 18343865532816170838", "16945 1 18128262185666282196", "17804303 29 18272654540966786508", "17862501 102 18412261722942259266", "1813 80 18040726826942881334", "19050596 39 18343300379244067186", "200 152 18408881841146333683", "20028762 73 18272083932940062223", "20261772 1 18131069350489592894", "20510252 161 17775011124523237905", "21267235 1 18411991251408386902", "23402539 116 17917422130069255005", "23463225 33 18412265051230781164", "23559900 14 17773607026847320654", "26918003 58 18260267464712267083", "2748010 2 17766296275276383293", "2838139 119 12750139601819779947", "350125 39 18412542111830664840", "42 15 18411139134144075715", "465052 167 18334019393273354146", "5104073 3 18272091660017958675", "5374978 207 18272932734593667080", "7471813 234 17270576295322038767", "83771 10 18333729113317858804", "9981440 41 17183903008911650033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 939, 10, -2 }, { 191, 10, -2 }, { 91, 10, -2 }, { 61, 10, -2 }, { 25, 10, -2 }, { 14, 10, -2 }, { -376, 10, -2 }, { -273, 10, -2 }, { -33, 10, -2 }, { 7, 10, -2 }, { 11, 10, -2 }, { 19, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 870894, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1985, 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 "2010.05.05" }, value ivec { 2, 1 } } } } }, 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 -0.36", "10 -0.14", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.68", "30 0.15", "31 0.45", "32 0.45", "4 -0.53", "5 -0.53", "6 0.42", "7 0.42", "8 -0.14", "9 0.28" } }, { 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, -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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "5 1 6 7 8 11 rings", "6 10 12 14 16 19 20 rings", "6 2 6 7 9 10 12 rings", "6 8 11 13 15 17 18 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }