{
  "PC_Compounds": [
    {
      "id": {
        "id": {
          "cid": 5283544
        }
      },
      "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,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91,
          92,
          93,
          94,
          95,
          96,
          97,
          98,
          99,
          100,
          101
        ],
        "element": [
          8,
          8,
          8,
          8,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          6,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1
        ]
      },
      "bonds": {
        "aid1": [
          1,
          1,
          2,
          2,
          3,
          4,
          5,
          5,
          5,
          5,
          6,
          6,
          6,
          6,
          7,
          7,
          7,
          8,
          8,
          8,
          9,
          9,
          10,
          10,
          11,
          11,
          11,
          11,
          12,
          12,
          12,
          13,
          13,
          13,
          13,
          14,
          14,
          15,
          16,
          16,
          16,
          17,
          18,
          19,
          19,
          20,
          20,
          20,
          20,
          21,
          22,
          22,
          23,
          23,
          24,
          24,
          25,
          25,
          25,
          26,
          26,
          26,
          27,
          27,
          27,
          28,
          28,
          28,
          29,
          29,
          30,
          30,
          30,
          31,
          31,
          31,
          32,
          33,
          33,
          33,
          34,
          35,
          37,
          37,
          38,
          38,
          38,
          39,
          39,
          40,
          40,
          40,
          41,
          41,
          41,
          42,
          42,
          42,
          43,
          43,
          43
        ],
        "aid2": [
          35,
          42,
          36,
          43,
          32,
          34,
          7,
          10,
          44,
          45,
          8,
          9,
          46,
          47,
          15,
          48,
          49,
          18,
          50,
          51,
          15,
          26,
          17,
          27,
          12,
          17,
          52,
          53,
          19,
          54,
          55,
          14,
          16,
          56,
          57,
          18,
          28,
          58,
          22,
          59,
          60,
          61,
          62,
          21,
          31,
          21,
          24,
          63,
          64,
          65,
          23,
          66,
          25,
          33,
          29,
          32,
          30,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          34,
          38,
          37,
          78,
          79,
          80,
          81,
          82,
          35,
          83,
          84,
          85,
          36,
          36,
          39,
          86,
          87,
          88,
          89,
          40,
          41,
          90,
          91,
          92,
          93,
          94,
          95,
          96,
          97,
          98,
          99,
          100,
          101
        ],
        "order": [
          1,
          1,
          1,
          1,
          2,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          1,
          1,
          1,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          2,
          2,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1,
          1
        ]
      },
      "stereo": [
        {
          "planar": {
            "left": 9,
            "ltop": 6,
            "lbottom": 26,
            "right": 15,
            "rtop": 58,
            "rbottom": 7,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 10,
            "ltop": 5,
            "lbottom": 27,
            "right": 17,
            "rtop": 61,
            "rbottom": 11,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 14,
            "ltop": 13,
            "lbottom": 28,
            "right": 18,
            "rtop": 62,
            "rbottom": 8,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 19,
            "ltop": 12,
            "lbottom": 31,
            "right": 21,
            "rtop": 65,
            "rbottom": 20,
            "parity": 2,
            "type": 1
          }
        },
        {
          "planar": {
            "left": 22,
            "ltop": 16,
            "lbottom": 66,
            "right": 23,
            "rtop": 33,
            "rbottom": 25,
            "parity": 2,
            "type": 1
          }
        }
      ],
      "coords": [
        {
          "type": [
            1,
            5,
            255
          ],
          "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,
            33,
            34,
            35,
            36,
            37,
            38,
            39,
            40,
            41,
            42,
            43,
            44,
            45,
            46,
            47,
            48,
            49,
            50,
            51,
            52,
            53,
            54,
            55,
            56,
            57,
            58,
            59,
            60,
            61,
            62,
            63,
            64,
            65,
            66,
            67,
            68,
            69,
            70,
            71,
            72,
            73,
            74,
            75,
            76,
            77,
            78,
            79,
            80,
            81,
            82,
            83,
            84,
            85,
            86,
            87,
            88,
            89,
            90,
            91,
            92,
            93,
            94,
            95,
            96,
            97,
            98,
            99,
            100,
            101
          ],
          "conformers": [
            {
              "x": [
                2,
                3.7321,
                2,
                5.4641,
                7.1962,
                8.9282,
                7.1962,
                8.9282,
                8.0622,
                6.3301,
                5.4641,
                5.4641,
                10.6603,
                9.7942,
                8.0622,
                10.6603,
                6.3301,
                9.7942,
                4.5981,
                3.7321,
                4.5981,
                11.5263,
                11.5263,
                3.7321,
                12.3923,
                7.1962,
                5.4641,
                8.9282,
                4.5981,
                12.3923,
                3.7321,
                2.866,
                10.6603,
                4.5981,
                2.866,
                3.7321,
                13.2583,
                5.4641,
                13.2583,
                14.1244,
                12.3923,
                2,
                4.5981,
                7.4082,
                7.8067,
                9.1403,
                9.5388,
                6.9841,
                6.5856,
                8.7162,
                8.3176,
                5.2521,
                4.8535,
                5.6762,
                6.0747,
                10.8723,
                11.2708,
                8.5991,
                10.4482,
                10.0497,
                6.8671,
                10.3312,
                3.52,
                3.1215,
                5.135,
                12.0632,
                12.6044,
                13.0029,
                7.5062,
                6.6592,
                6.8862,
                5.7741,
                4.9272,
                5.1541,
                9.2382,
                8.3913,
                8.6182,
                12.1803,
                11.7817,
                4.0421,
                3.1951,
                3.4221,
                10.9703,
                10.1233,
                10.3503,
                13.7953,
                5.7741,
                6.001,
                5.1541,
                14.4344,
                14.6613,
                13.8144,
                12.7023,
                11.8554,
                12.0823,
                1.38,
                2,
                2.62,
                4.2881,
                5.135,
                4.9081
              ],
              "y": [
                -9.25,
                -10.25,
                -7.25,
                -9.25,
                -1.25,
                1.75,
                -0.25,
                2.75,
                1.25,
                -1.75,
                -3.25,
                -4.25,
                4.75,
                4.25,
                0.25,
                5.75,
                -2.75,
                3.25,
                -4.75,
                -6.25,
                -5.75,
                6.25,
                7.25,
                -7.25,
                7.75,
                1.75,
                -1.25,
                4.75,
                -7.75,
                8.75,
                -4.25,
                -7.75,
                7.75,
                -8.75,
                -8.75,
                -9.25,
                9.25,
                -7.25,
                10.25,
                10.75,
                10.75,
                -10.25,
                -10.75,
                -1.8326,
                -1.1423,
                1.1674,
                1.8577,
                0.3326,
                -0.3577,
                3.3326,
                2.6423,
                -2.6674,
                -3.3577,
                -4.8326,
                -4.1423,
                4.1674,
                4.8577,
                -0.06,
                6.3326,
                5.6423,
                -3.06,
                2.94,
                -5.6674,
                -6.3577,
                -6.06,
                5.94,
                7.1674,
                7.8577,
                2.2869,
                2.06,
                1.2131,
                -0.7131,
                -0.94,
                -1.7869,
                5.2869,
                5.06,
                4.2131,
                9.3326,
                8.6423,
                -3.7131,
                -3.94,
                -4.7869,
                8.2869,
                8.06,
                7.2131,
                8.94,
                -7.7869,
                -6.94,
                -6.7131,
                10.2131,
                11.06,
                11.2869,
                11.2869,
                11.06,
                10.2131,
                -10.25,
                -10.87,
                -10.25,
                -11.2869,
                -11.06,
                -10.2131
              ]
            }
          ]
        }
      ],
      "charge": 0,
      "props": [
        {
          "urn": {
            "label": "Compound",
            "name": "Canonicalized",
            "datatype": 5,
            "release": "2025.04.14"
          },
          "value": {
            "ival": 1
          }
        },
        {
          "urn": {
            "label": "Compound Complexity",
            "datatype": 7,
            "implementation": "E_COMPLEXITY",
            "version": "3.4.8.18",
            "software": "Cactvs",
            "source": "Xemistry GmbH",
            "release": "2025.04.14"
          },
          "value": {
            "fval": 1200
          }
        },
        {
          "urn": {
            "label": "Count",
            "name": "Hydrogen Bond Acceptor",
            "datatype": 5,
            "implementation": "E_NHACCEPTORS",
            "version": "3.4.8.18",
            "software": "Cactvs",
            "source": "Xemistry GmbH",
            "release": "2025.04.14"
          },
          "value": {
            "ival": 4
          }
        },
        {
          "urn": {
            "label": "Count",
            "name": "Hydrogen Bond Donor",
            "datatype": 5,
            "implementation": "E_NHDONORS",
            "version": "3.4.8.18",
            "software": "Cactvs",
            "source": "Xemistry GmbH",
            "release": "2025.04.14"
          },
          "value": {
            "ival": 0
          }
        },
        {
          "urn": {
            "label": "Count",
            "name": "Rotatable Bond",
            "datatype": 5,
            "implementation": "E_NROTBONDS",
            "version": "3.4.8.18",
            "software": "Cactvs",
            "source": "Xemistry GmbH",
            "release": "2025.04.14"
          },
          "value": {
            "ival": 19
          }
        },
        {
          "urn": {
            "label": "Fingerprint",
            "name": "SubStructure Keys",
            "datatype": 16,
            "parameters": "extended 2",
            "implementation": "E_SCREEN",
            "version": "3.4.8.18",
            "software": "Cactvs",
            "source": "Xemistry GmbH",
            "release": "2025.04.14"
          },
          "value": {
            "binary": "00000371F07C3800000000000000000000000000000000000000200000000000000000000000001A00000000000C048080020200000004008802A052000200080020200000080140004800001200010400000004C0000801028000000000000000000000000000000000000000000000000000"
          }
        },
        {
          "urn": {
            "label": "IUPAC Name",
            "name": "Allowed",
            "datatype": 1,
            "version": "2.7.0",
            "software": "Lexichem TK",
            "source": "OpenEye Scientific Software",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone"
          }
        },
        {
          "urn": {
            "label": "IUPAC Name",
            "name": "CAS-like Style",
            "datatype": 1,
            "version": "2.7.0",
            "software": "Lexichem TK",
            "source": "OpenEye Scientific Software",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione"
          }
        },
        {
          "urn": {
            "label": "IUPAC Name",
            "name": "Markup",
            "datatype": 1,
            "version": "2.7.0",
            "software": "Lexichem TK",
            "source": "OpenEye Scientific Software",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "2-[(2<I>E</I>,6<I>E</I>,10<I>E</I>,14<I>E</I>,18<I>E</I>)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione"
          }
        },
        {
          "urn": {
            "label": "IUPAC Name",
            "name": "Preferred",
            "datatype": 1,
            "version": "2.7.0",
            "software": "Lexichem TK",
            "source": "OpenEye Scientific Software",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione"
          }
        },
        {
          "urn": {
            "label": "IUPAC Name",
            "name": "Systematic",
            "datatype": 1,
            "version": "2.7.0",
            "software": "Lexichem TK",
            "source": "OpenEye Scientific Software",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione"
          }
        },
        {
          "urn": {
            "label": "IUPAC Name",
            "name": "Traditional",
            "datatype": 1,
            "version": "2.7.0",
            "software": "Lexichem TK",
            "source": "OpenEye Scientific Software",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methyl-p-benzoquinone"
          }
        },
        {
          "urn": {
            "label": "InChI",
            "name": "Standard",
            "datatype": 1,
            "version": "1.07.2",
            "software": "InChI",
            "source": "iupac.org",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+"
          }
        },
        {
          "urn": {
            "label": "InChIKey",
            "name": "Standard",
            "datatype": 1,
            "version": "1.07.2",
            "software": "InChI",
            "source": "iupac.org",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "GXNFPEOUKFOTKY-LPHQIWJTSA-N"
          }
        },
        {
          "urn": {
            "label": "Log P",
            "name": "XLogP3-AA",
            "datatype": 7,
            "version": "3.0",
            "source": "sioc-ccbg.ac.cn",
            "release": "2025.04.14"
          },
          "value": {
            "fval": 12
          }
        },
        {
          "urn": {
            "label": "Mass",
            "name": "Exact",
            "datatype": 1,
            "version": "2.2",
            "software": "PubChem",
            "source": "ncbi.nlm.nih.gov",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "590.43351033"
          }
        },
        {
          "urn": {
            "label": "Molecular Formula",
            "datatype": 1,
            "version": "2.2",
            "software": "PubChem",
            "source": "ncbi.nlm.nih.gov",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "C39H58O4"
          }
        },
        {
          "urn": {
            "label": "Molecular Weight",
            "datatype": 1,
            "version": "2.2",
            "software": "PubChem",
            "source": "ncbi.nlm.nih.gov",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "590.9"
          }
        },
        {
          "urn": {
            "label": "SMILES",
            "name": "Absolute",
            "datatype": 1,
            "version": "2.3.0",
            "software": "OEChem",
            "source": "OpenEye Scientific Software",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C"
          }
        },
        {
          "urn": {
            "label": "SMILES",
            "name": "Connectivity",
            "datatype": 1,
            "version": "2.3.0",
            "software": "OEChem",
            "source": "OpenEye Scientific Software",
            "release": "2025.06.30"
          },
          "value": {
            "sval": "CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C"
          }
        },
        {
          "urn": {
            "label": "Topological",
            "name": "Polar Surface Area",
            "datatype": 7,
            "implementation": "E_TPSA",
            "version": "3.4.8.18",
            "software": "Cactvs",
            "source": "Xemistry GmbH",
            "release": "2025.04.14"
          },
          "value": {
            "fval": 52.6
          }
        },
        {
          "urn": {
            "label": "Weight",
            "name": "MonoIsotopic",
            "datatype": 1,
            "version": "2.2",
            "software": "PubChem",
            "source": "ncbi.nlm.nih.gov",
            "release": "2025.04.14"
          },
          "value": {
            "sval": "590.43351033"
          }
        }
      ],
      "count": {
        "heavy_atom": 43,
        "atom_chiral": 0,
        "atom_chiral_def": 0,
        "atom_chiral_undef": 0,
        "bond_chiral": 5,
        "bond_chiral_def": 5,
        "bond_chiral_undef": 0,
        "isotope_atom": 0,
        "covalent_unit": 1,
        "tautomers": -1
      }
    }
  ]
}
