PC-Compounds ::= { { id { id cid 51049628 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14 }, aid2 { 8, 19, 9, 11, 12, 6, 13, 15, 7, 8, 9, 10, 11, 12, 14, 16, 12, 14, 17, 18 }, order { single, single, double, double, double, single, single, single, single, double, single, double, 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, 18, 19 }, conformers { { x { { 4489, 10, -4 }, { 6339, 10, -4 }, { 2852, 10, -3 }, { 28846, 10, -4 }, { -19342, 10, -4 }, { -6802, 10, -4 }, { -7027, 10, -4 }, { 4665, 10, -4 }, { 5522, 10, -4 }, { -18723, 10, -4 }, { 17923, 10, -4 }, { 18096, 10, -4 }, { -31119, 10, -4 }, { -31388, 10, -4 }, { -19805, 10, -4 }, { -19237, 10, -4 }, { -40048, 10, -4 }, { -40653, 10, -4 }, { 1373, 10, -3 } }, y { { -28252, 10, -4 }, { 27458, 10, -4 }, { -13869, 10, -4 }, { 12933, 10, -4 }, { -13412, 10, -4 }, { -7351, 10, -4 }, { 7422, 10, -4 }, { -14432, 10, -4 }, { 15293, 10, -4 }, { 14171, 10, -4 }, { -7813, 10, -4 }, { 7163, 10, -4 }, { -6359, 10, -4 }, { 705, 10, -3 }, { -23533, 10, -4 }, { 25009, 10, -4 }, { -12476, 10, -4 }, { 1265, 10, -3 }, { -31294, 10, -4 } }, z { { 5, 10, -4 }, { 2, 10, -4 }, { -9, 10, -4 }, { 7, 10, -4 }, { 4, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 7, 10, -4 }, { -4, 10, -4 }, { 6, 10, -4 }, { -5, 10, -4 }, { 6, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "030AF49C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 303927, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40639, 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 { "10967382 1 18338516451301126599", "11132069 177 18411129208495649912", "11471102 20 18410288108492736165", "11471102 22 18117578420548023923", "12382932 28 18196368126387222297", "12423570 1 7876493004964572457", "12524768 44 18196094331012600663", "13140716 1 18338797814714170080", "13380535 76 18267018547573819162", "13897977 150 18337951294088053509", "14251717 144 18411410739755458263", "14325111 11 18410573993915718881", "14790565 3 15533356183116542722", "15536298 74 18272088292826524520", "15775835 57 18340775926374480549", "16945 1 18122343737896270020", "17990270 104 18409447011555532177", "193761 8 17762055840837092932", "20201158 50 18265049146160263351", "21501502 16 18410856559982719917", "2334 1 18410575110585869988", "23463225 33 18336262358159502210", "23552423 10 18408041805846786583", "23559900 14 18198628723296736974", "241688 4 18338235938449987536", "2748010 2 18410854352169043852", "2897 32 18338236067293685925", "528886 8 18411132558580742233", "53812653 166 18271240642138985992", "63268167 104 18411985771135398097", "66348 1 18267304218548955169", "7364860 26 18342738507200628708", "8809292 202 18259993651846624675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 25966, 10, -2 }, { 422, 10, -2 }, { 253, 10, -2 }, { 58, 10, -2 }, { 105, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 0, 10, 0 }, { -8, 10, -1 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 571658, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 137, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "19", "1 -0.53", "10 -0.15", "11 0.56", "12 0.57", "13 -0.05", "14 -0.15", "15 0.4", "16 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.57", "3 -0.57", "4 -0.57", "5 -0.6", "6 0.1", "7 0.01", "8 0.09", "9 0.56" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 5 6 7 10 13 14 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 14, 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 19 } } }