PC-Compound ::= {
  id {
    id cid 6335501
  },
  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
    },
    element {
      ca,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      n,
      n,
      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,
      h,
      h,
      h
    },
    radical {
      {
        aid 1,
        type triplet
      }
    }
  },
  bonds {
    aid1 {
      2,
      3,
      4,
      5,
      5,
      6,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      27,
      28,
      28,
      30,
      30,
      31,
      31,
      32,
      32,
      32,
      33,
      34,
      35,
      35,
      35,
      36,
      36,
      36,
      38,
      38,
      38
    },
    aid2 {
      26,
      27,
      37,
      39,
      62,
      39,
      40,
      63,
      40,
      72,
      73,
      70,
      71,
      68,
      69,
      66,
      67,
      64,
      65,
      21,
      24,
      27,
      22,
      25,
      46,
      23,
      28,
      47,
      25,
      29,
      48,
      26,
      29,
      29,
      57,
      58,
      35,
      37,
      59,
      22,
      23,
      41,
      42,
      43,
      44,
      45,
      25,
      26,
      49,
      30,
      31,
      33,
      50,
      34,
      51,
      33,
      34,
      37,
      52,
      53,
      36,
      39,
      54,
      38,
      55,
      56,
      40,
      60,
      61
    },
    order {
      double,
      double,
      double,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 21,
      above 14,
      top 22,
      bottom 23,
      below 41,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 35,
      above 20,
      top 36,
      bottom 39,
      below 54,
      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,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73
      },
      conformers {
        {
          x {
            { 2855, 10, -4 },
            { 148971, 10, -4 },
            { 122826, 10, -4 },
            { 70865, 10, -4 },
            { 36224, 10, -4 },
            { 44884, 10, -4 },
            { 36224, 10, -4 },
            { 53544, 10, -4 },
            { 5369, 10, -4 },
            { 101512, 10, -4 },
            { 101512, 10, -4 },
            { 101512, 10, -4 },
            { 101512, 10, -4 },
            { 131487, 10, -4 },
            { 131487, 10, -4 },
            { 105506, 10, -4 },
            { 149086, 10, -4 },
            { 158147, 10, -4 },
            { 166788, 10, -4 },
            { 62204, 10, -4 },
            { 122826, 10, -4 },
            { 122826, 10, -4 },
            { 114166, 10, -4 },
            { 140147, 10, -4 },
            { 140147, 10, -4 },
            { 149086, 10, -4 },
            { 131487, 10, -4 },
            { 96846, 10, -4 },
            { 158147, 10, -4 },
            { 88185, 10, -4 },
            { 96846, 10, -4 },
            { 79525, 10, -4 },
            { 79525, 10, -4 },
            { 88185, 10, -4 },
            { 53544, 10, -4 },
            { 53544, 10, -4 },
            { 70865, 10, -4 },
            { 44884, 10, -4 },
            { 44884, 10, -4 },
            { 44884, 10, -4 },
            { 122826, 10, -4 },
            { 120706, 10, -4 },
            { 11672, 10, -3 },
            { 110181, 10, -4 },
            { 118151, 10, -4 },
            { 131487, 10, -4 },
            { 105506, 10, -4 },
            { 149014, 10, -4 },
            { 136856, 10, -4 },
            { 88185, 10, -4 },
            { 102215, 10, -4 },
            { 74156, 10, -4 },
            { 88185, 10, -4 },
            { 53544, 10, -4 },
            { 55665, 10, -4 },
            { 5965, 10, -3 },
            { 172169, 10, -4 },
            { 166764, 10, -4 },
            { 62204, 10, -4 },
            { 42763, 10, -4 },
            { 38778, 10, -4 },
            { 30854, 10, -4 },
            { 36224, 10, -4 },
            { 106881, 10, -4 },
            { 96142, 10, -4 },
            { 106881, 10, -4 },
            { 96142, 10, -4 },
            { 106881, 10, -4 },
            { 96142, 10, -4 },
            { 106881, 10, -4 },
            { 96142, 10, -4 },
            { 10739, 10, -4 },
            { 0, 10, 0 }
          },
          y {
            { 74076, 10, -4 },
            { 40854, 10, -4 },
            { 362, 10, -2 },
            { 262, 10, -2 },
            { 362, 10, -2 },
            { 512, 10, -2 },
            { 62, 10, -2 },
            { 62, 10, -2 },
            { 9922, 10, -3 },
            { 97862, 10, -4 },
            { 123006, 10, -4 },
            { 148151, 10, -4 },
            { 173295, 10, -4 },
            { 512, 10, -2 },
            { 712, 10, -2 },
            { 562, 10, -2 },
            { 71547, 10, -4 },
            { 55992, 10, -4 },
            { 71442, 10, -4 },
            { 412, 10, -2 },
            { 562, 10, -2 },
            { 662, 10, -2 },
            { 512, 10, -2 },
            { 562, 10, -2 },
            { 662, 10, -2 },
            { 50853, 10, -4 },
            { 412, 10, -2 },
            { 512, 10, -2 },
            { 66408, 10, -4 },
            { 562, 10, -2 },
            { 412, 10, -2 },
            { 412, 10, -2 },
            { 512, 10, -2 },
            { 362, 10, -2 },
            { 362, 10, -2 },
            { 262, 10, -2 },
            { 362, 10, -2 },
            { 212, 10, -2 },
            { 412, 10, -2 },
            { 112, 10, -2 },
            { 477, 10, -2 },
            { 72026, 10, -4 },
            { 65123, 10, -4 },
            { 4645, 10, -3 },
            { 4645, 10, -3 },
            { 774, 10, -2 },
            { 624, 10, -2 },
            { 77746, 10, -4 },
            { 381, 10, -2 },
            { 624, 10, -2 },
            { 381, 10, -2 },
            { 543, 10, -2 },
            { 3, 10, 0 },
            { 424, 10, -2 },
            { 20374, 10, -4 },
            { 27277, 10, -4 },
            { 68362, 10, -4 },
            { 77642, 10, -4 },
            { 474, 10, -2 },
            { 27026, 10, -4 },
            { 20123, 10, -4 },
            { 393, 10, -2 },
            { 0, 10, 0 },
            { 176396, 10, -4 },
            { 176396, 10, -4 },
            { 151251, 10, -4 },
            { 151251, 10, -4 },
            { 126106, 10, -4 },
            { 126106, 10, -4 },
            { 100962, 10, -4 },
            { 100962, 10, -4 },
            { 10232, 10, -3 },
            { 10232, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up
            },
            aid1 {
              17,
              17,
              18,
              18,
              21,
              24,
              24,
              28,
              28,
              30,
              31,
              32,
              32,
              35
            },
            aid2 {
              25,
              29,
              26,
              29,
              41,
              25,
              26,
              30,
              31,
              33,
              34,
              33,
              34,
              20
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.07.16"
      },
      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 { 911, 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 14
    },
    {
      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 12
    },
    {
      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 9
    },
    {
      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 '00000371F07BBC00000008000000000000000000000000000000304080
000000000000810000001E00100800000C28C1980631C883C00200A80225D2FC00820001250200
0988818864C88A6032C0D5B19461086C9602D8C9C7BCAF009E0800000000000000100000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropterid
in-6-yl)methylamino]benzoyl]amino]pentanedioic acid;calcium;pentahydrate"
    },
    {
      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 "(2S)-2-[[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteri
din-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic
 acid;calcium;pentahydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropterid
in-6-yl)methylamino]benzoyl]amino]pentanedioic acid;calcium;pentahydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2S)-2-[[4-[(2-azanyl-5-methanoyl-4-oxidanylidene-1,6,7,8-te
trahydropteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic
 acid;calcium;pentahydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2S)-2-[[4-[(2-amino-5-formyl-4-keto-1,6,7,8-tetrahydropteri
din-6-yl)methylamino]benzoyl]amino]glutaric acid;calcium;pentahydrate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C20H23N7O7.Ca.5H2O/c21-20-25-16-15(18(32)26-20)27(9
-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;;;;;;/h
1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);;5*1H2/t1
2?,13-;;;;;;/m0....../s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "DZNHRKNLTYYMQA-ZIGBGYJWSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 603181311, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C20H33CaN7O12"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 60359372, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)
O)C(=O)O.O.O.O.O.O.[Ca]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CC
C(=O)O)C(=O)O.O.O.O.O.O.[Ca]"
    },
    {
      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 { 221, 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 { 603181311, 10, -6 }
    }
  },
  count {
    heavy-atom 40,
    atom-chiral 2,
    atom-chiral-def 1,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 7,
    tautomers 85
  }
}