PC-Compounds ::= { { id { id cid 67326 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { f, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8 }, aid2 { 9, 4, 16, 17, 4, 5, 6, 10, 11, 7, 12, 8, 13, 9, 14, 9, 15 }, order { single, single, single, single, single, double, single, 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 }, conformers { { x { { -31262, 10, -4 }, { 31759, 10, -4 }, { 9668, 10, -4 }, { 24453, 10, -4 }, { 2755, 10, -4 }, { 2756, 10, -4 }, { -11072, 10, -4 }, { -11071, 10, -4 }, { -17985, 10, -4 }, { 27509, 10, -4 }, { 27506, 10, -4 }, { 8024, 10, -4 }, { 8026, 10, -4 }, { -16459, 10, -4 }, { -16456, 10, -4 }, { 2914, 10, -3 }, { 29138, 10, -4 } }, y { { 1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 2, 10, -4 }, { -12081, 10, -4 }, { 12079, 10, -4 }, { -12079, 10, -4 }, { 12079, 10, -4 }, { 1, 10, -4 }, { -8733, 10, -4 }, { 8741, 10, -4 }, { -21562, 10, -4 }, { 2156, 10, -3 }, { -21481, 10, -4 }, { 21483, 10, -4 }, { -8172, 10, -4 }, { 8168, 10, -4 } }, z { { 2647, 10, -4 }, { 7919, 10, -4 }, { -2807, 10, -4 }, { -4766, 10, -4 }, { -1886, 10, -4 }, { -1887, 10, -4 }, { -47, 10, -4 }, { -46, 10, -4 }, { 874, 10, -4 }, { -10647, 10, -4 }, { -10643, 10, -4 }, { -257, 10, -3 }, { -2572, 10, -4 }, { 675, 10, -4 }, { 677, 10, -4 }, { 13418, 10, -4 }, { 13422, 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 "000106FE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 161076, 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 { 15223, 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 { "10857977 72 18411696608045771856", "14325111 11 18411703149354881500", "15310529 11 16660364804910665028", "16714656 1 18410860962002367134", "16945 1 18410579482772887191", "20645464 45 17917705812511520938", "21040471 1 18338806597790414796", "23235685 24 18411981351534818661", "23402655 69 18195512707338410197", "23552423 10 17827082015060588836", "2748010 2 18050013194576298157", "29004967 10 18334587831909662417", "369184 2 18341041973907616386", "5084963 1 18270411490080500620" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17296, 10, -2 }, { 377, 10, -2 }, { 129, 10, -2 }, { 7, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { -68, 10, -2 }, { -31, 10, -2 }, { 6, 10, -2 }, { 26, 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 { 356017, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1006, 10, -1 } } } } }, 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 { "15", "1 -0.19", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.36", "17 0.36", "2 -0.99", "3 -0.14", "4 0.41", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.19" } }, { 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 { 1, 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 { "3", "1 2 cation", "1 2 donor", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 9, 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 } } }