PC-Compound ::= {
  id {
    id cid 15051738
  },
  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
    },
    element {
      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,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      27,
      28,
      29,
      29,
      29,
      30,
      30,
      30,
      31,
      31,
      31,
      32,
      32,
      32,
      33,
      33,
      33,
      34,
      34,
      34,
      35,
      35,
      35
    },
    aid2 {
      10,
      14,
      14,
      43,
      20,
      26,
      18,
      21,
      28,
      26,
      27,
      28,
      12,
      13,
      18,
      15,
      19,
      26,
      52,
      53,
      13,
      14,
      36,
      15,
      37,
      16,
      38,
      39,
      17,
      20,
      40,
      19,
      21,
      22,
      23,
      41,
      42,
      24,
      44,
      45,
      46,
      25,
      47,
      25,
      48,
      27,
      49,
      29,
      30,
      50,
      51,
      31,
      54,
      55,
      32,
      56,
      57,
      33,
      58,
      59,
      34,
      60,
      61,
      35,
      62,
      63,
      64,
      65,
      66
    },
    order {
      single,
      single,
      single,
      single,
      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,
      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
    }
  },
  stereo {
    tetrahedral {
      center 12,
      above 9,
      top 13,
      bottom 14,
      below 36,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 9,
      top 12,
      bottom 15,
      below 37,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 1,
      top 2,
      bottom 12,
      below 16,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 14,
      top 17,
      bottom 20,
      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,
        61,
        62,
        63,
        64,
        65,
        66
      },
      conformers {
        {
          x {
            { 52678, 10, -4 },
            { 54868, 10, -4 },
            { 83937, 10, -4 },
            { 35823, 10, -4 },
            { 96012, 10, -4 },
            { 76073, 10, -4 },
            { 111567, 10, -4 },
            { 112253, 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 },
            { 29945, 10, -4 },
            { 78691, 10, -4 },
            { 75027, 10, -4 },
            { 92536, 10, -4 },
            { 2, 10, 0 },
            { 85121, 10, -4 },
            { 99154, 10, -4 },
            { 95421, 10, -4 },
            { 8446, 10, -3 },
            { 101684, 10, -4 },
            { 10587, 10, -3 },
            { 109346, 10, -4 },
            { 119204, 10, -4 },
            { 122679, 10, -4 },
            { 132537, 10, -4 },
            { 136013, 10, -4 },
            { 145871, 10, -4 },
            { 149347, 10, -4 },
            { 4588, 10, -3 },
            { 26769, 10, -4 },
            { 32992, 10, -4 },
            { 27818, 10, -4 },
            { 80167, 10, -4 },
            { 68873, 10, -4 },
            { 73214, 10, -4 },
            { 59252, 10, -4 },
            { 19352, 10, -4 },
            { 13834, 10, -4 },
            { 20648, 10, -4 },
            { 82832, 10, -4 },
            { 105274, 10, -4 },
            { 9944, 10, -3 },
            { 103246, 10, -4 },
            { 109382, 10, -4 },
            { 93695, 10, -4 },
            { 9857, 10, -3 },
            { 125303, 10, -4 },
            { 119167, 10, -4 },
            { 11658, 10, -3 },
            { 122716, 10, -4 },
            { 138637, 10, -4 },
            { 132501, 10, -4 },
            { 129914, 10, -4 },
            { 136049, 10, -4 },
            { 15197, 10, -3 },
            { 145835, 10, -4 },
            { 143533, 10, -4 },
            { 151501, 10, -4 },
            { 15516, 10, -3 }
          },
          y {
            { 36553, 10, -4 },
            { 7408, 10, -4 },
            { -7905, 10, -4 },
            { -18472, 10, -4 },
            { 175, 10, -3 },
            { -23338, 10, -4 },
            { 35165, 10, -4 },
            { 777, 10, -3 },
            { -1246, 10, -4 },
            { 26727, 10, -4 },
            { -22431, 10, -4 },
            { 4636, 10, -4 },
            { 8703, 10, -4 },
            { 17068, 10, -4 },
            { 18649, 10, -4 },
            { 6621, 10, -4 },
            { 12914, 10, -4 },
            { -10382, 10, -4 },
            { 2225, 10, -3 },
            { -3365, 10, -4 },
            { 11126, 10, -4 },
            { -11427, 10, -4 },
            { 30445, 10, -4 },
            { 19171, 10, -4 },
            { 28895, 10, -4 },
            { -17891, 10, -4 },
            { 36691, 10, -4 },
            { 71, 10, -4 },
            { -9305, 10, -4 },
            { -10984, 10, -4 },
            { -2036, 10, -3 },
            { -22039, 10, -4 },
            { -31415, 10, -4 },
            { -33094, 10, -4 },
            { -4247, 10, -3 },
            { -282, 10, -4 },
            { 8704, 10, -4 },
            { 24764, 10, -4 },
            { 1846, 10, -3 },
            { 4099, 10, -4 },
            { -261, 10, -3 },
            { -9294, 10, -4 },
            { 3024, 10, -4 },
            { -5261, 10, -4 },
            { -12075, 10, -4 },
            { -17593, 10, -4 },
            { 36207, 10, -4 },
            { 18177, 10, -4 },
            { 4247, 10, -3 },
            { -10418, 10, -4 },
            { -15505, 10, -4 },
            { -28623, 10, -4 },
            { -19054, 10, -4 },
            { -9871, 10, -4 },
            { -4784, 10, -4 },
            { -21473, 10, -4 },
            { -2656, 10, -3 },
            { -20926, 10, -4 },
            { -15839, 10, -4 },
            { -32528, 10, -4 },
            { -37615, 10, -4 },
            { -31981, 10, -4 },
            { -26894, 10, -4 },
            { -44625, 10, -4 },
            { -48284, 10, -4 },
            { -40316, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy,
              wavy,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              12,
              13,
              14,
              16,
              17,
              17,
              19,
              21,
              23,
              24
            },
            aid2 {
              9,
              15,
              2,
              20,
              19,
              21,
              23,
              24,
              25,
              25
            }
          }
        }
      }
    }
  },
  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 { 84, 10, 1 }
    },
    {
      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 9
    },
    {
      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 2
    },
    {
      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 12
    },
    {
      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
000580160000B10000001E00140800000D2CE1980632CE8350060088022DD2D800820800252200
2088010E6CC90E6632C4F59B9E7B28E7C619D8E987FED8F38EC0000142000A0000800002840014
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/C24H31N3O8/c1-3-4-5-6-7-8-20(30)34-19-10-15(12-28)9
-17-21(19)16(13-33-23(25)31)24(32)22-18(11-26(17)35-24)27(22)14(2)29/h9-10,12,
16,18,22,32H,3-8,11,13H2,1-2H3,(H2,25,31)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "GMYMEWGVVFQDFS-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 { 19, 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 { 489211115, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C24H31N3O8"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 48951824, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O)N
)C=O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O)N
)C=O"
    },
    {
      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 { 149, 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 { 489211115, 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 6
  }
}