PC-Compound ::= {
  id {
    id cid 15051725
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      7,
      7,
      8,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      21,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      25,
      26,
      27,
      27,
      28,
      29,
      29,
      29,
      30,
      30,
      32,
      33,
      33,
      33,
      34,
      35,
      35,
      35
    },
    aid2 {
      12,
      16,
      16,
      26,
      22,
      31,
      21,
      23,
      32,
      26,
      30,
      34,
      31,
      32,
      34,
      14,
      15,
      21,
      17,
      20,
      31,
      53,
      54,
      15,
      16,
      36,
      17,
      37,
      18,
      38,
      39,
      19,
      22,
      40,
      20,
      23,
      24,
      25,
      41,
      42,
      28,
      27,
      43,
      44,
      45,
      46,
      29,
      28,
      30,
      47,
      48,
      49,
      50,
      51,
      52,
      33,
      55,
      56,
      57,
      35,
      58,
      59,
      60
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      double,
      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,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 11,
      top 15,
      bottom 16,
      below 36,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 11,
      top 14,
      bottom 17,
      below 37,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 1,
      top 2,
      bottom 14,
      below 18,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 18,
      above 16,
      top 19,
      bottom 22,
      below 40,
      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,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      conformers {
        {
          x {
            { 52678, 10, -4 },
            { 54868, 10, -4 },
            { 83937, 10, -4 },
            { 35823, 10, -4 },
            { 96012, 10, -4 },
            { 67116, 10, -4 },
            { 111567, 10, -4 },
            { 76073, 10, -4 },
            { 112253, 10, -4 },
            { 114211, 10, -4 },
            { 34013, 10, -4 },
            { 60045, 10, -4 },
            { 9337, 10, -3 },
            { 42105, 10, -4 },
            { 32969, 10, -4 },
            { 57456, 10, -4 },
            { 34015, 10, -4 },
            { 74503, 10, -4 },
            { 82275, 10, -4 },
            { 78691, 10, -4 },
            { 29945, 10, -4 },
            { 75027, 10, -4 },
            { 92536, 10, -4 },
            { 85121, 10, -4 },
            { 2, 10, 0 },
            { 57456, 10, -4 },
            { 95421, 10, -4 },
            { 99154, 10, -4 },
            { 50385, 10, -4 },
            { 101684, 10, -4 },
            { 8446, 10, -3 },
            { 10587, 10, -3 },
            { 109346, 10, -4 },
            { 11783, 10, -3 },
            { 127713, 10, -4 },
            { 4588, 10, -3 },
            { 26769, 10, -4 },
            { 32992, 10, -4 },
            { 27818, 10, -4 },
            { 80167, 10, -4 },
            { 68873, 10, -4 },
            { 73214, 10, -4 },
            { 82832, 10, -4 },
            { 19352, 10, -4 },
            { 13834, 10, -4 },
            { 20648, 10, -4 },
            { 105274, 10, -4 },
            { 46001, 10, -4 },
            { 46001, 10, -4 },
            { 54769, 10, -4 },
            { 10368, 10, -3 },
            { 9625, 10, -3 },
            { 93695, 10, -4 },
            { 9857, 10, -3 },
            { 103532, 10, -4 },
            { 1115, 10, -2 },
            { 115159, 10, -4 },
            { 126767, 10, -4 },
            { 133841, 10, -4 },
            { 128659, 10, -4 }
          },
          y {
            { 24723, 10, -4 },
            { -4421, 10, -4 },
            { -19735, 10, -4 },
            { -30302, 10, -4 },
            { -1008, 10, -3 },
            { -16669, 10, -4 },
            { 23335, 10, -4 },
            { -35167, 10, -4 },
            { -406, 10, -3 },
            { 40452, 10, -4 },
            { -13076, 10, -4 },
            { 14897, 10, -4 },
            { -34261, 10, -4 },
            { -7194, 10, -4 },
            { -3126, 10, -4 },
            { 5238, 10, -4 },
            { 6819, 10, -4 },
            { -5209, 10, -4 },
            { 1085, 10, -4 },
            { 1042, 10, -3 },
            { -22212, 10, -4 },
            { -15195, 10, -4 },
            { -703, 10, -4 },
            { 18616, 10, -4 },
            { -23257, 10, -4 },
            { -14081, 10, -4 },
            { 17066, 10, -4 },
            { 7341, 10, -4 },
            { -21152, 10, -4 },
            { 24861, 10, -4 },
            { -29721, 10, -4 },
            { -11758, 10, -4 },
            { -21135, 10, -4 },
            { 3113, 10, -3 },
            { 29604, 10, -4 },
            { -12112, 10, -4 },
            { -3125, 10, -4 },
            { 12934, 10, -4 },
            { 663, 10, -3 },
            { -773, 10, -3 },
            { -14439, 10, -4 },
            { -21124, 10, -4 },
            { 24378, 10, -4 },
            { -17091, 10, -4 },
            { -23905, 10, -4 },
            { -29423, 10, -4 },
            { 6348, 10, -4 },
            { -16768, 10, -4 },
            { -25536, 10, -4 },
            { -25536, 10, -4 },
            { 30731, 10, -4 },
            { 27846, 10, -4 },
            { -40452, 10, -4 },
            { -30884, 10, -4 },
            { -2329, 10, -3 },
            { -26948, 10, -4 },
            { -1898, 10, -3 },
            { 23477, 10, -4 },
            { 28658, 10, -4 },
            { 35732, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy,
              wavy,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              14,
              15,
              16,
              18,
              19,
              19,
              20,
              23,
              24,
              27
            },
            aid2 {
              11,
              17,
              2,
              22,
              20,
              23,
              24,
              28,
              27,
              28
            }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 927, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 11
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 10
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371E07B3C000000000000000000000016000000000000003C5880
000580160000B10000001E00140000000D2CE1980632CE83500400880225D25800820800212200
2088000E6C891E6622C4F19B9F3A28E7C619DCE807F0D0F30EC0000142000A0000800002840014
0000000000000000'H
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C22H25N3O10/c1-10(26)25-17-7-24-16-5-14(8-31-11(2)2
7)6-18(33-12(3)28)19(16)15(9-32-21(23)30)22(35-24,20(17)25)34-13(4)29/h5-6,15,
17,20H,7-9H2,1-4H3,(H2,23,30)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "VWUMRNGJCUANDF-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { -3, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 491153994, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C22H25N3O10"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 491448, 10, -3 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)COC(=O)C)N(C2)O3)COC(=
O)N)OC(=O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)COC(=O)C)N(C2)O3)COC(=
O)N)OC(=O)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 164, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 491153994, 10, -6 }
    }
  },
  count {
    heavy-atom 35,
    atom-chiral 4,
    atom-chiral-def 0,
    atom-chiral-undef 4,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}