PC-Compounds ::= { { id { id cid 6764 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 9, 10, 7, 15, 8, 16, 6, 7, 11, 8, 12, 9, 10, 10, 13, 17, 14, 18, 15, 19, 16, 20, 21, 22 }, order { double, double, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -13335, 10, -4 }, { 13333, 10, -4 }, { -28107, 10, -4 }, { 28107, 10, -4 }, { -7376, 10, -4 }, { 7376, 10, -4 }, { -14599, 10, -4 }, { 14599, 10, -4 }, { -7499, 10, -4 }, { 7498, 10, -4 }, { -1523, 10, -3 }, { 15231, 10, -4 }, { -29164, 10, -4 }, { 29166, 10, -4 }, { -35066, 10, -4 }, { 35067, 10, -4 }, { -10747, 10, -4 }, { 10748, 10, -4 }, { -35174, 10, -4 }, { 35176, 10, -4 }, { -45858, 10, -4 }, { 45859, 10, -4 } }, y { { -27492, 10, -4 }, { -27493, 10, -4 }, { -5035, 10, -4 }, { -5036, 10, -4 }, { 8057, 10, -4 }, { 8056, 10, -4 }, { -3906, 10, -4 }, { -3907, 10, -4 }, { -16771, 10, -4 }, { -16771, 10, -4 }, { 19675, 10, -4 }, { 19676, 10, -4 }, { 18981, 10, -4 }, { 1898, 10, -3 }, { 6494, 10, -4 }, { 6492, 10, -4 }, { 29571, 10, -4 }, { 29571, 10, -4 }, { 28005, 10, -4 }, { 28004, 10, -4 }, { 5418, 10, -4 }, { 5414, 10, -4 } }, z { { -17, 10, -4 }, { 11, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { 4, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -8, 10, -4 }, { 1, 10, -4 }, { -1, 10, -3 }, { 6, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001A6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 431984, 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 { 35595, 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 { "10608611 8 18410572889935349317", "10967382 1 18410855438679887461", "11132069 177 18411694426397817624", "11471102 20 18338511933238455805", "11680986 33 18336837389687505467", "13140716 1 18266459995376752554", "13380535 76 18410853261104971202", "13897977 150 18337670811180320397", "15196674 1 18410856559639964964", "15309172 13 18410583863908885897", "15442244 35 17908142075241463569", "15536298 74 18199746942952318614", "15775835 57 18410579487004888608", "16945 1 18410856563934828326", "18186145 218 18270968937975529141", "193761 8 18410856563935211591", "19591789 44 18410580586516555367", "20510252 161 18054232308386545672", "20645477 70 18194957436390433205", "20871998 184 18127136500671341247", "21501502 16 18411132558533217327", "21524375 3 18410008836174845738", "2334 1 17978511167216201542", "23402539 116 18270388516432413861", "23463225 33 18334852762915084944", "23559900 14 18271814510880202324", "238 59 17684890706172255797", "25 1 18337671918970626964", "2748010 2 18050851309978042887", "335352 9 18338516314025690878", "352729 6 18338801233344606914", "528886 8 18410851096626174456", "53812653 166 18341609283147614592", "54173680 148 18193276531597284802", "69090 78 18411978091876277949", "7364860 26 18269274547717904862", "81228 2 17761484090384964609", "9709674 26 18342742965703898830" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30757, 10, -2 }, { 509, 10, -2 }, { 287, 10, -2 }, { 59, 10, -2 }, { 0, 10, 0 }, { 131, 10, -2 }, { 0, 10, 0 }, { -228, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 697001, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 158, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 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 { "20", "1 -0.57", "10 0.48", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.16", "16 0.16", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "3 -0.62", "4 -0.62", "7 0.4", "8 0.4", "9 0.48" } }, { 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 { 0, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 3 5 7 11 13 15 rings", "6 4 6 8 12 14 16 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 16, 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 1 } } }