PC-Compounds ::= { { id { id cid 263520 }, 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 }, element { cl, cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 13, 14, 14, 16, 17, 17 }, aid2 { 16, 18, 11, 12, 15, 11, 15, 22, 12, 15, 23, 10, 11, 12, 10, 13, 14, 19, 16, 20, 17, 21, 18, 18, 24 }, order { single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 20, 21, 22, 23, 24 }, conformers { { x { { -39474, 10, -4 }, { -52792, 10, -4 }, { 28058, 10, -4 }, { 208, 10, -3 }, { 47999, 10, -4 }, { 37855, 10, -4 }, { 25049, 10, -4 }, { 13915, 10, -4 }, { -10971, 10, -4 }, { 271, 10, -3 }, { 2699, 10, -3 }, { 12806, 10, -4 }, { -18048, 10, -4 }, { -16558, 10, -4 }, { 37698, 10, -4 }, { -31021, 10, -4 }, { -29532, 10, -4 }, { -36763, 10, -4 }, { 3118, 10, -4 }, { -13528, 10, -4 }, { -11028, 10, -4 }, { 47009, 10, -4 }, { 24758, 10, -4 }, { -3385, 10, -3 } }, y { { -5454, 10, -4 }, { -7885, 10, -4 }, { 24846, 10, -4 }, { -14758, 10, -4 }, { -16571, 10, -4 }, { 405, 10, -3 }, { -15474, 10, -4 }, { 5799, 10, -4 }, { 7941, 10, -4 }, { 13152, 10, -4 }, { 12684, 10, -4 }, { -8939, 10, -4 }, { 412, 10, -3 }, { 6951, 10, -4 }, { -9811, 10, -4 }, { -81, 10, -3 }, { 202, 10, -3 }, { -1861, 10, -4 }, { 23967, 10, -4 }, { 4963, 10, -4 }, { 9945, 10, -4 }, { 8341, 10, -4 }, { -25581, 10, -4 }, { 1269, 10, -4 } }, z { { 22819, 10, -4 }, { -6573, 10, -4 }, { 2891, 10, -4 }, { -2837, 10, -4 }, { 119, 10, -4 }, { 1504, 10, -4 }, { -1319, 10, -4 }, { 4, 10, -3 }, { -1437, 10, -4 }, { 16, 10, -4 }, { 162, 10, -3 }, { -1508, 10, -4 }, { 9858, 10, -4 }, { -14089, 10, -4 }, { 105, 10, -4 }, { 8469, 10, -4 }, { -15478, 10, -4 }, { -42, 10, -2 }, { 1113, 10, -4 }, { 19718, 10, -4 }, { -22953, 10, -4 }, { 2553, 10, -4 }, { -2352, 10, -4 }, { -25427, 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 "0004056000000001" }, { 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 { 504792, 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 { 35562, 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 { "10366900 7 17822291253777467354", "11471102 20 18411134745093629196", "11615757 297 18343863311901373346", "11796584 16 16805879581485056074", "12236239 1 17561081419202401085", "13296908 3 17821732749320841241", "13862211 1 18339640028480559798", "14386348 63 17894352185389924195", "15219456 202 18186800300751267485", "15375358 24 17822283626548435269", "15375462 189 17775564269045060697", "16752209 62 15140966209558748625", "16945 1 18412823573605663684", "17870717 6 16950288373430307251", "1813 80 17987812804350088548", "18175812 5 17967814967967342989", "18186145 218 18202284727532332420", "19050596 39 17632581539116944347", "19141452 34 17969236671663902899", "19422 9 17632580461206785861", "19862831 5 14057006013757545991", "200 152 18272081691377420637", "20028762 73 18131624603841365967", "20279233 1 17822008726934455369", "204376 136 18122902298821077896", "20645477 70 18409721867998260758", "20871999 31 16660649522571879365", "21065201 7 16732976522649444281", "21267235 1 18343587330167086374", "22112679 90 17132112450641184393", "23557571 272 17385714790645187965", "23559900 14 16950281806303634922", "2871803 45 18114175324453830571", "3286 77 18410009927323541932", "474 4 17557691753461076296", "6049 1 17967253100161453724", "77492 1 17489587887340552173", "90316 7 17060346184477648345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3466, 10, -1 }, { 939, 10, -2 }, { 165, 10, -2 }, { 134, 10, -2 }, { 26, 10, -2 }, { 21, 10, -2 }, { -39, 10, -2 }, { -319, 10, -2 }, { -31, 10, -2 }, { -196, 10, -2 }, { -5, 10, -2 }, { 214, 10, -2 }, { -8, 10, -2 }, { 75, 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 { 7339, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1938, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "24", "1 -0.18", "10 -0.18", "11 0.62", "12 0.62", "13 -0.15", "14 -0.15", "15 0.69", "16 0.18", "17 -0.15", "18 0.18", "19 0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.37", "23 0.37", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.49", "8 0.03", "9 0.03" } }, { 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 { 14, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 6 7 8 11 12 15 rings", "6 9 13 14 16 17 18 rings" } } }, count { heavy-atom 18, 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 5 } } }