PC-Compounds ::= { { id { id cid 589098 }, 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, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 13 }, aid2 { 12, 13, 12, 5, 7, 14, 5, 6, 8, 9, 7, 12, 15, 10, 16, 11, 17, 11, 18, 19, 20, 21, 22 }, order { single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, 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 { { -30795, 10, -4 }, { -20251, 10, -4 }, { 6937, 10, -4 }, { 6105, 10, -4 }, { 14757, 10, -4 }, { -7161, 10, -4 }, { -6321, 10, -4 }, { 116, 10, -2 }, { 28684, 10, -4 }, { 25513, 10, -4 }, { 33905, 10, -4 }, { -19505, 10, -4 }, { -43467, 10, -4 }, { 10481, 10, -4 }, { -1389, 10, -3 }, { 526, 10, -3 }, { 35226, 10, -4 }, { 29809, 10, -4 }, { 44683, 10, -4 }, { -44496, 10, -4 }, { -44498, 10, -4 }, { -51317, 10, -4 } }, y { { -3913, 10, -4 }, { 16444, 10, -4 }, { -20437, 10, -4 }, { 1857, 10, -4 }, { -9106, 10, -4 }, { -3292, 10, -4 }, { -17025, 10, -4 }, { 14832, 10, -4 }, { -7737, 10, -4 }, { 16355, 10, -4 }, { 523, 10, -3 }, { 4035, 10, -4 }, { 2758, 10, -4 }, { -29901, 10, -4 }, { -2475, 10, -3 }, { 23649, 10, -4 }, { -16391, 10, -4 }, { 26338, 10, -4 }, { 6644, 10, -4 }, { 889, 10, -3 }, { 8887, 10, -4 }, { -485, 10, -3 } }, z { { -3, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { -9003, 10, -4 }, { 8999, 10, -4 }, { -5, 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 "0008FD2A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 234522, 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 { 25463, 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 { "10219947 1 18334579035721779045", "10608611 8 18335416825270648485", "10967382 1 18410573989514996710", "10980938 120 18410011005302154842", "11471102 20 18411133619622326101", "13380535 76 18410574015290478026", "14251717 144 18411696582587178391", "14325111 11 18410855477450618177", "14897335 6 18340763857505666870", "14911166 2 18340497711710341166", "14993402 34 18410016533135990012", "15442244 35 17980200777470390841", "15775835 57 18342741857328042573", "16945 1 18410856568493630658", "18186145 218 18343588425452130013", "193761 8 17690279738866255948", "20606313 2 18411135827056246076", "20645477 70 18340200783468056527", "21028194 46 18335140894711361148", "21501502 16 18194678391980102926", "21524375 3 18411417327839677210", "23402539 116 18272078431080615757", "23402655 69 18342451517955668589", "23463225 33 18335135358899326338", "23559900 14 18199478817799996892", "2748010 2 18122912194182439646", "449060 62 18411704283453113937", "5084963 1 18202563973077858784", "528886 8 18411132567481848202", "53812653 166 18342171215436308504", "63268167 104 18341334405293262232", "69090 78 18273209837140910423", "7364860 26 18270120102224818998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 582, 10, -2 }, { 183, 10, -2 }, { 6, 10, -1 }, { 414, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -148, 10, -2 }, { 0, 10, 0 }, { -55, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 547189, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1382, 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, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "10 -0.15", "11 -0.15", "12 0.81", "13 0.28", "14 0.27", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "3 0.03", "5 -0.15", "6 -0.09", "7 -0.3", "8 -0.15", "9 -0.15" } }, { 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 2 acceptor", "1 3 cation", "1 3 donor", "5 3 4 5 6 7 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 13, 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 2 } } }