PC-Compounds ::= { { id { id cid 73000 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 11, 11, 12 }, aid2 { 10, 7, 9, 13, 9, 10, 7, 11, 8, 12, 9, 16, 17, 8, 10, 12, 14, 15 }, order { double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, 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 { { -5475, 10, -4 }, { -9429, 10, -4 }, { -19514, 10, -4 }, { 14437, 10, -4 }, { 16943, 10, -4 }, { -323, 10, -2 }, { 3526, 10, -4 }, { 4988, 10, -4 }, { -2026, 10, -3 }, { -7064, 10, -4 }, { 2646, 10, -3 }, { 27688, 10, -4 }, { -10483, 10, -4 }, { 35114, 10, -4 }, { 37353, 10, -4 }, { -41068, 10, -4 }, { -3279, 10, -3 } }, y { { -25878, 10, -4 }, { 13905, 10, -4 }, { -7676, 10, -4 }, { 16607, 10, -4 }, { -11359, 10, -4 }, { 11979, 10, -4 }, { 8655, 10, -4 }, { -5122, 10, -4 }, { 5392, 10, -4 }, { -13709, 10, -4 }, { 10464, 10, -4 }, { -3258, 10, -4 }, { 23972, 10, -4 }, { 16977, 10, -4 }, { -8141, 10, -4 }, { 6883, 10, -4 }, { 22108, 10, -4 } }, z { { -4, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -8, 10, -4 }, { -6, 10, -4 }, { -9, 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 "00011D2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 361934, 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 { 40767, 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 { "1 1 18266175037398004847", "13380535 76 18412821399946172942", "14325111 11 18410575084811057793", "15775835 57 18334019375782001716", "16945 1 18266740375305626820", "193761 8 17978229696650775553", "19973954 147 18193840568319603388", "20645476 183 17895495681720048846", "20871998 184 18056486277063984159", "21040471 1 18410856598421199712", "21501502 16 18338231695238388220", "23235685 24 18412257311699843529", "23402655 69 18268978809867363925", "23552423 10 18044656640345653372", "23559900 14 18343029913381782140", "241688 4 16825872859947260955", "2748010 2 18410015446271919711", "5084963 1 18130784512547974361", "528886 8 18411132507009505641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21618, 10, -2 }, { 39, 10, -1 }, { 202, 10, -2 }, { 57, 10, -2 }, { 17, 10, -2 }, { 78, 10, -2 }, { 0, 10, 0 }, { -128, 10, -2 }, { 0, 10, 0 }, { 35, 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 { 473725, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1138, 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 { "17", "1 -0.57", "10 0.69", "11 0.16", "12 0.16", "13 0.4", "14 0.15", "15 0.15", "16 0.4", "17 0.4", "2 -0.55", "3 -0.66", "4 -0.62", "5 -0.62", "6 -0.85", "7 0.41", "8 0.4", "9 0.55" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 5 acceptor", "1 6 donor", "3 2 4 7 cation", "6 2 3 7 8 9 10 rings", "6 4 5 7 8 11 12 rings" } } }, count { heavy-atom 12, 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 9 } } }