PC-Compounds ::= {
  {
    id {
      id cid 69605072
    },
    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
      },
      element {
        p,
        na,
        na,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      radical {
        {
          aid 2,
          type doublet
        },
        {
          aid 3,
          type doublet
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33
      },
      aid2 {
        5,
        9,
        10,
        11,
        16,
        17,
        21,
        57,
        27,
        32,
        62,
        63,
        64,
        34,
        14,
        17,
        19,
        24,
        15,
        18,
        35,
        16,
        23,
        36,
        21,
        22,
        20,
        27,
        20,
        37,
        38,
        21,
        39,
        40,
        28,
        41,
        42,
        26,
        29,
        30,
        25,
        43,
        44,
        45,
        46,
        47,
        26,
        48,
        49,
        31,
        32,
        50,
        51,
        52,
        53,
        54,
        55,
        33,
        56,
        34,
        58,
        59,
        60,
        34,
        61
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 14,
        top 17,
        bottom 19,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 13,
        top 18,
        bottom 15,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 14,
        top 16,
        bottom 23,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 4,
        top 15,
        bottom 21,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 5,
        top 13,
        bottom 20,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 17,
        top 28,
        bottom 18,
        below 41,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 6,
        top 19,
        bottom 16,
        below 42,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 16,
        top 26,
        bottom 29,
        below 30,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        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
        },
        conformers {
          {
            x {
              { 106546, 10, -4 },
              { 0, 10, 0 },
              { 69011, 10, -4 },
              { 55618, 10, -4 },
              { 96929, 10, -4 },
              { 53385, 10, -4 },
              { 77283, 10, -4 },
              { 89385, 10, -4 },
              { 103806, 10, -4 },
              { 116163, 10, -4 },
              { 109286, 10, -4 },
              { 25435, 10, -4 },
              { 79366, 10, -4 },
              { 79366, 10, -4 },
              { 70706, 10, -4 },
              { 62046, 10, -4 },
              { 88828, 10, -4 },
              { 88828, 10, -4 },
              { 70706, 10, -4 },
              { 94664, 10, -4 },
              { 62046, 10, -4 },
              { 52946, 10, -4 },
              { 70866, 10, -4 },
              { 75946, 10, -4 },
              { 61886, 10, -4 },
              { 52865, 10, -4 },
              { 85755, 10, -4 },
              { 102325, 10, -4 },
              { 49598, 10, -4 },
              { 43677, 10, -4 },
              { 43511, 10, -4 },
              { 92459, 10, -4 },
              { 34198, 10, -4 },
              { 34115, 10, -4 },
              { 80266, 10, -4 },
              { 781, 10, -2 },
              { 86318, 10, -4 },
              { 94202, 10, -4 },
              { 74691, 10, -4 },
              { 66721, 10, -4 },
              { 99201, 10, -4 },
              { 62046, 10, -4 },
              { 73047, 10, -4 },
              { 76958, 10, -4 },
              { 81772, 10, -4 },
              { 73825, 10, -4 },
              { 7012, 10, -3 },
              { 57913, 10, -4 },
              { 65896, 10, -4 },
              { 9834, 10, -3 },
              { 107074, 10, -4 },
              { 10631, 10, -3 },
              { 5544, 10, -3 },
              { 47522, 10, -4 },
              { 43756, 10, -4 },
              { 43797, 10, -4 },
              { 53385, 10, -4 },
              { 43535, 10, -4 },
              { 96267, 10, -4 },
              { 97938, 10, -4 },
              { 28865, 10, -4 },
              { 93542, 10, -4 },
              { 108121, 10, -4 },
              { 117674, 10, -4 }
            },
            y {
              { 48833, 10, -4 },
              { 45815, 10, -4 },
              { 91629, 10, -4 },
              { 34842, 10, -4 },
              { 46093, 10, -4 },
              { 42182, 10, -4 },
              { 55059, 10, -4 },
              { 66681, 10, -4 },
              { 5845, 10, -3 },
              { 51572, 10, -4 },
              { 39215, 10, -4 },
              { 6658, 10, -4 },
              { 37182, 10, -4 },
              { 27182, 10, -4 },
              { 22182, 10, -4 },
              { 27182, 10, -4 },
              { 40229, 10, -4 },
              { 24134, 10, -4 },
              { 42182, 10, -4 },
              { 32182, 10, -4 },
              { 37182, 10, -4 },
              { 22113, 10, -4 },
              { 11767, 10, -4 },
              { 46579, 10, -4 },
              { 6489, 10, -4 },
              { 11697, 10, -4 },
              { 49745, 10, -4 },
              { 25754, 10, -4 },
              { 31536, 10, -4 },
              { 27754, 10, -4 },
              { 62, 10, -2 },
              { 57165, 10, -4 },
              { 22475, 10, -4 },
              { 11625, 10, -4 },
              { 18729, 10, -4 },
              { 17988, 10, -4 },
              { 18465, 10, -4 },
              { 21042, 10, -4 },
              { 46931, 10, -4 },
              { 46931, 10, -4 },
              { 36408, 10, -4 },
              { 43382, 10, -4 },
              { 5963, 10, -4 },
              { 12922, 10, -4 },
              { 48699, 10, -4 },
              { 52405, 10, -4 },
              { 44458, 10, -4 },
              { 1729, 10, -4 },
              { 176, 10, -3 },
              { 21004, 10, -4 },
              { 21768, 10, -4 },
              { 30503, 10, -4 },
              { 33612, 10, -4 },
              { 37378, 10, -4 },
              { 29461, 10, -4 },
              { 33953, 10, -4 },
              { 48382, 10, -4 },
              { 0, 10, 0 },
              { 52272, 10, -4 },
              { 60066, 10, -4 },
              { 25636, 10, -4 },
              { 71281, 10, -4 },
              { 62902, 10, -4 },
              { 57585, 10, -4 }
            },
            style {
              annotation {
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-up
              },
              aid1 {
                13,
                14,
                15,
                16,
                17,
                20,
                21,
                22
              },
              aid2 {
                24,
                35,
                36,
                4,
                5,
                28,
                6,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 973, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E0783D320000000000000000000000000001800000003060
80000000000060C00000001B00000820000F54A080020200000003108842A05200820000002000
00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000
30000180000C000000'H
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(25)6-7-1
9(13,2)21(15,23)17(26)10-20(16,3)22(12,18(27)11-24)31-32(28,29)30;;/h6-7,9,12,
15-17,24,26H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/t12-,15-,16-,17-,19-,20-,21-,
22-;;/m0../s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UBOUMINFDDCXDO-LWCNAHDDSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "518.14577163"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H30FNa2O8P"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "518.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)OP(=O)(O)O)C)
O)F)C.[Na].[Na]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@
@]2([C@]1(C(=O)CO)OP(=O)(O)O)C)O)F)C.[Na].[Na]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 141, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "518.14577163"
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 3,
      tautomers -1
    }
  }
}