PC-Compounds ::= { { id { id cid 64963 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, element { n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12 }, aid2 { 5, 11, 29, 6, 9, 30, 7, 12, 31, 8, 10, 32, 7, 13, 14, 8, 15, 16, 23, 24, 17, 18, 11, 27, 28, 12, 19, 20, 25, 26, 21, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -2916, 10, -3 }, { -702, 10, -4 }, { 653, 10, -4 }, { 28503, 10, -4 }, { -23669, 10, -4 }, { 10527, 10, -4 }, { -12025, 10, -4 }, { 19525, 10, -4 }, { -11691, 10, -4 }, { 2524, 10, -3 }, { -1943, 10, -3 }, { 12228, 10, -4 }, { -31926, 10, -4 }, { -21049, 10, -4 }, { 16634, 10, -4 }, { 7025, 10, -4 }, { 2571, 10, -3 }, { 13914, 10, -4 }, { 33496, 10, -4 }, { 25468, 10, -4 }, { 12826, 10, -4 }, { 113, 10, -2 }, { -12756, 10, -4 }, { -12699, 10, -4 }, { -24944, 10, -4 }, { -12865, 10, -4 }, { -18695, 10, -4 }, { -7972, 10, -4 }, { -36008, 10, -4 }, { 2745, 10, -4 }, { 1786, 10, -4 }, { 28878, 10, -4 } }, y { { -594, 10, -4 }, { 24676, 10, -4 }, { -14631, 10, -4 }, { 884, 10, -4 }, { -12457, 10, -4 }, { 17122, 10, -4 }, { -19511, 10, -4 }, { 10513, 10, -4 }, { 1626, 10, -3 }, { -13177, 10, -4 }, { 9377, 10, -4 }, { -18461, 10, -4 }, { -19649, 10, -4 }, { -10077, 10, -4 }, { 24248, 10, -4 }, { 9899, 10, -4 }, { 18295, 10, -4 }, { 5948, 10, -4 }, { -1911, 10, -3 }, { -15035, 10, -4 }, { -29405, 10, -4 }, { -14821, 10, -4 }, { -18096, 10, -4 }, { -30302, 10, -4 }, { 1709, 10, -3 }, { 4815, 10, -4 }, { 22754, 10, -4 }, { 9161, 10, -4 }, { 3805, 10, -4 }, { 30442, 10, -4 }, { -1775, 10, -3 }, { 243, 10, -3 } }, z { { -1564, 10, -4 }, { 407, 10, -4 }, { 3259, 10, -4 }, { -1241, 10, -4 }, { 5109, 10, -4 }, { -5281, 10, -4 }, { -2086, 10, -4 }, { 5235, 10, -4 }, { 5318, 10, -4 }, { 158, 10, -3 }, { -6025, 10, -4 }, { -4712, 10, -4 }, { 5794, 10, -4 }, { 15496, 10, -4 }, { -10978, 10, -4 }, { -12699, 10, -4 }, { 9869, 10, -4 }, { 1344, 10, -3 }, { -2546, 10, -4 }, { 12393, 10, -4 }, { -5154, 10, -4 }, { -15011, 10, -4 }, { -12932, 10, -4 }, { -241, 10, -4 }, { -11556, 10, -4 }, { -13466, 10, -4 }, { 1072, 10, -3 }, { 12743, 10, -4 }, { 4579, 10, -4 }, { 8083, 10, -4 }, { 12897, 10, -4 }, { -11306, 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 "0000FDC300000001" }, { 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 { 133016, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11987891 36 18408887351531293672", "12696612 119 18336835302269966071", "14251711 518 18338507629491561354", "14251717 144 18268142240268749287", "15775835 57 18051704535343533141", "19973954 147 18339365166882858538", "20201158 50 18409444799758254871", "22802520 49 17625272917729031910", "241688 4 18265334993186815304", "2748010 2 18410854334857312350", "2897 32 17976823412572773613", "66348 1 18266458698291386438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 22703, 10, -2 }, { 399, 10, -2 }, { 279, 10, -2 }, { 76, 10, -2 }, { 11, 10, -2 }, { 34, 10, -2 }, { 0, 10, 0 }, { -76, 10, -2 }, { 9, 10, -2 }, { 4, 10, -2 }, { -6, 10, -2 }, { -5, 10, -2 }, { 5, 10, -2 }, { 15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 419109, 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 { 1372, 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, 9, 8, 7, 3, 5, 6, 2, 4, 11, 10 } } } } }, 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 { "16", "1 -0.9", "10 0.27", "11 0.27", "12 0.27", "2 -0.9", "29 0.36", "3 -0.9", "30 0.36", "31 0.36", "32 0.36", "4 -0.9", "5 0.27", "6 0.27", "7 0.27", "8 0.27", "9 0.27" } }, { 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 { 24, 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 cation", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor" } } }, 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 1 } } }