PC-Compound ::= {
  id {
    id cid 21334853
  },
  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
    },
    element {
      p,
      f,
      f,
      o,
      o,
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      17,
      18,
      20,
      20,
      20,
      21,
      21,
      21
    },
    aid2 {
      5,
      6,
      7,
      16,
      16,
      16,
      19,
      37,
      38,
      11,
      20,
      27,
      19,
      21,
      33,
      11,
      12,
      22,
      23,
      19,
      24,
      14,
      15,
      16,
      17,
      18,
      17,
      25,
      18,
      26,
      28,
      29,
      30,
      31,
      32,
      34,
      35,
      36
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 8,
      top 10,
      bottom 19,
      below 24,
      parity any,
      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
      },
      conformers {
        {
          x {
            { 45981, 10, -4 },
            { 55981, 10, -4 },
            { 35981, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 55981, 10, -4 },
            { 35981, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 48101, 10, -4 },
            { 52087, 10, -4 },
            { 3732, 10, -3 },
            { 6001, 10, -3 },
            { 31951, 10, -4 },
            { 2866, 10, -3 },
            { 6001, 10, -3 },
            { 31951, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 23291, 10, -4 },
            { 2246, 10, -3 },
            { 2866, 10, -3 },
            { 3486, 10, -3 },
            { 5135, 10, -3 },
            { 59081, 10, -4 }
          },
          y {
            { 3345, 10, -3 },
            { 2345, 10, -3 },
            { 2345, 10, -3 },
            { -3655, 10, -3 },
            { 4345, 10, -3 },
            { 3345, 10, -3 },
            { 3345, 10, -3 },
            { -1655, 10, -3 },
            { -3655, 10, -3 },
            { -1655, 10, -3 },
            { -2155, 10, -3 },
            { -655, 10, -3 },
            { 1345, 10, -3 },
            { -155, 10, -3 },
            { -155, 10, -3 },
            { 2345, 10, -3 },
            { 845, 10, -3 },
            { 845, 10, -3 },
            { -3155, 10, -3 },
            { -2155, 10, -3 },
            { -4655, 10, -3 },
            { -22376, 10, -4 },
            { -15473, 10, -4 },
            { -1535, 10, -3 },
            { -465, 10, -3 },
            { -465, 10, -3 },
            { -1035, 10, -3 },
            { 1155, 10, -3 },
            { 1155, 10, -3 },
            { -16181, 10, -4 },
            { -2465, 10, -3 },
            { -26919, 10, -4 },
            { -3345, 10, -3 },
            { -4655, 10, -3 },
            { -5275, 10, -3 },
            { -4655, 10, -3 },
            { 4655, 10, -3 },
            { 38819, 10, -4 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              11,
              12,
              12,
              13,
              13,
              14,
              15
            },
            aid2 {
              10,
              14,
              15,
              17,
              18,
              17,
              18
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 408, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 7
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371E0733982000000000000000000000000000000000000300000
000000000000010000001F08100820000C28C19814320082C00010884221521080020000200000
0888818800880860328091319420002092000888071888C08E4000000000000000800000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[4-[2,3-bis(methylamino)-3-oxo-propyl]phenyl]-difluoro-meth
yl]phosphonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl
]phosphonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[4-[2,3-bis(methylamino)-3-oxopropyl]phenyl]-difluoromethyl
]phosphonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[4-[2,3-bis(methylamino)-3-oxidanylidene-propyl]phenyl]-bis
(fluoranyl)methyl]phosphonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[difluoro-[4-[3-keto-2,3-bis(methylamino)propyl]phenyl]methy
l]phosphonic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C12H17F2N2O4P/c1-15-10(11(17)16-2)7-8-3-5-9(6-4-8)1
2(13,14)21(18,19)20/h3-6,10,15H,7H2,1-2H3,(H,16,17)(H2,18,19,20)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "MJNXQAKWSBLHSC-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -24, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 3220894, 10, -4 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C12H17F2N2O4P"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 322244948, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CNC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CNC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)NC"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 987, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 3220894, 10, -4 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}