PC-Compound ::= {
  id {
    id cid 57387218
  },
  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
    },
    element {
      p,
      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
    },
    charge {
      {
        aid 2,
        value 1
      },
      {
        aid 9,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      7,
      8,
      10,
      12,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      26,
      27,
      27,
      27,
      28,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      32
    },
    aid2 {
      7,
      9,
      10,
      11,
      9,
      15,
      16,
      55,
      20,
      57,
      26,
      31,
      33,
      62,
      13,
      16,
      18,
      23,
      14,
      17,
      34,
      15,
      22,
      35,
      20,
      21,
      19,
      26,
      19,
      36,
      37,
      20,
      38,
      39,
      27,
      40,
      41,
      25,
      28,
      29,
      24,
      42,
      43,
      44,
      45,
      46,
      25,
      47,
      48,
      30,
      31,
      49,
      50,
      51,
      52,
      53,
      54,
      32,
      56,
      33,
      58,
      59,
      60,
      33,
      61
    },
    order {
      single,
      single,
      single,
      double,
      ionic,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 12,
      above 13,
      top 16,
      bottom 18,
      below 23,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 12,
      top 17,
      bottom 14,
      below 34,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 13,
      top 15,
      bottom 22,
      below 35,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 3,
      top 14,
      bottom 20,
      below 21,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 4,
      top 12,
      bottom 19,
      below 26,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 16,
      top 27,
      bottom 17,
      below 40,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 20,
      above 5,
      top 18,
      bottom 15,
      below 41,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 15,
      top 25,
      bottom 28,
      below 29,
      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
      },
      conformers {
        {
          x {
            { 97538, 10, -4 },
            { 113348, 10, -4 },
            { 50182, 10, -4 },
            { 80319, 10, -4 },
            { 4795, 10, -3 },
            { 100622, 10, -4 },
            { 98566, 10, -4 },
            { 2, 10, 0 },
            { 107485, 10, -4 },
            { 9651, 10, -3 },
            { 8759, 10, -3 },
            { 73931, 10, -4 },
            { 73931, 10, -4 },
            { 65271, 10, -4 },
            { 5661, 10, -3 },
            { 83393, 10, -4 },
            { 83393, 10, -4 },
            { 65271, 10, -4 },
            { 89229, 10, -4 },
            { 5661, 10, -3 },
            { 4751, 10, -3 },
            { 65431, 10, -4 },
            { 73931, 10, -4 },
            { 56451, 10, -4 },
            { 4743, 10, -3 },
            { 91493, 10, -4 },
            { 99229, 10, -4 },
            { 44163, 10, -4 },
            { 38242, 10, -4 },
            { 38076, 10, -4 },
            { 90465, 10, -4 },
            { 28763, 10, -4 },
            { 2868, 10, -3 },
            { 7483, 10, -3 },
            { 72664, 10, -4 },
            { 80883, 10, -4 },
            { 88767, 10, -4 },
            { 69256, 10, -4 },
            { 61285, 10, -4 },
            { 92046, 10, -4 },
            { 5661, 10, -3 },
            { 67612, 10, -4 },
            { 71523, 10, -4 },
            { 80131, 10, -4 },
            { 73931, 10, -4 },
            { 67731, 10, -4 },
            { 52478, 10, -4 },
            { 6046, 10, -3 },
            { 99229, 10, -4 },
            { 105429, 10, -4 },
            { 99229, 10, -4 },
            { 50005, 10, -4 },
            { 42087, 10, -4 },
            { 3832, 10, -3 },
            { 84476, 10, -4 },
            { 38361, 10, -4 },
            { 4795, 10, -3 },
            { 381, 10, -2 },
            { 87757, 10, -4 },
            { 84502, 10, -4 },
            { 2343, 10, -3 },
            { 101532, 10, -4 }
          },
          y {
            { 26034, 10, -4 },
            { 18962, 10, -4 },
            { -10974, 10, -4 },
            { 3928, 10, -4 },
            { -3635, 10, -4 },
            { -3807, 10, -4 },
            { 16087, 10, -4 },
            { -39158, 10, -4 },
            { 27062, 10, -4 },
            { 35981, 10, -4 },
            { 25006, 10, -4 },
            { -8635, 10, -4 },
            { -18635, 10, -4 },
            { -23635, 10, -4 },
            { -18635, 10, -4 },
            { -5588, 10, -4 },
            { -21682, 10, -4 },
            { -3635, 10, -4 },
            { -13635, 10, -4 },
            { -8635, 10, -4 },
            { -23703, 10, -4 },
            { -3405, 10, -3 },
            { 1365, 10, -4 },
            { -39328, 10, -4 },
            { -34119, 10, -4 },
            { 276, 10, -4 },
            { -13635, 10, -4 },
            { -1428, 10, -3 },
            { -18063, 10, -4 },
            { -39617, 10, -4 },
            { 10223, 10, -4 },
            { -23342, 10, -4 },
            { -34192, 10, -4 },
            { -27087, 10, -4 },
            { -27828, 10, -4 },
            { -27351, 10, -4 },
            { -24774, 10, -4 },
            { 1115, 10, -4 },
            { 1115, 10, -4 },
            { -19158, 10, -4 },
            { -2435, 10, -4 },
            { -39854, 10, -4 },
            { -32895, 10, -4 },
            { 1365, 10, -4 },
            { 7565, 10, -4 },
            { 1365, 10, -4 },
            { -44087, 10, -4 },
            { -44056, 10, -4 },
            { -19835, 10, -4 },
            { -13635, 10, -4 },
            { -7435, 10, -4 },
            { -12205, 10, -4 },
            { -8438, 10, -4 },
            { -16356, 10, -4 },
            { 8529, 10, -4 },
            { -11864, 10, -4 },
            { 2565, 10, -4 },
            { -45817, 10, -4 },
            { 158, 10, -2 },
            { 8525, 10, -4 },
            { -2018, 10, -3 },
            { 39617, 10, -4 }
          },
          style {
            annotation {
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-up
            },
            aid1 {
              12,
              13,
              14,
              15,
              16,
              19,
              20,
              21
            },
            aid2 {
              23,
              34,
              35,
              3,
              4,
              27,
              5,
              28
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.05.21"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 985, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 9
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E0783D22000000000000000000000000000180000000306080
000000000060C00000001B00000820000F54A080020200000003108842A0520082000000200000
080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030
000180000C000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-di
hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]ph
enanthren-17-yl]-2-oxo-ethyl] hydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-di
hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]ph
enanthren-17-yl]-2-oxoethyl] hydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-di
hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]ph
enanthren-17-yl]-2-oxoethyl] hydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoranyl-10,13
,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahyd
rocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] hydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-di
hydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]p
henanthren-17-yl]-2-keto-ethyl] hydrogen phosphate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C22H30FO8P.Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(1
3,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;/h6-7,9,12,15-1
7,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);/q;+1/p-1/t12-,15-,16-,17-,19-,20-,
21-,22-;/m0./s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "MQRFYYBWKRACSJ-PWIFQOOMSA-M"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 494148177, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C22H29FNaO8P"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 494422794, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)[O-])O)C
)O)F)C.[Na+]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      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)COP(=O)(O)[O-])O)C)O)F)C.[Na+]"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 144, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 494148177, 10, -6 }
    }
  },
  count {
    heavy-atom 33,
    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 2,
    tautomers 6
  }
}