PC-Compound ::= {
  id {
    id cid 54664515
  },
  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
    },
    element {
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      15,
      15,
      16,
      16,
      16,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      28,
      29,
      29,
      30,
      30,
      30,
      31,
      31,
      31
    },
    aid2 {
      15,
      52,
      14,
      17,
      21,
      8,
      10,
      14,
      12,
      13,
      21,
      17,
      26,
      50,
      9,
      12,
      32,
      11,
      15,
      33,
      11,
      13,
      34,
      17,
      35,
      36,
      37,
      20,
      16,
      38,
      39,
      18,
      19,
      40,
      22,
      41,
      42,
      23,
      43,
      44,
      25,
      45,
      24,
      23,
      46,
      47,
      48,
      49,
      25,
      27,
      51,
      28,
      53,
      54,
      29,
      55,
      30,
      56,
      57,
      31,
      58,
      59,
      60,
      61,
      62,
      63,
      64
    },
    order {
      single,
      single,
      double,
      double,
      double,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 5,
      top 9,
      bottom 12,
      below 32,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 8,
      top 15,
      bottom 11,
      below 33,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 5,
      top 13,
      bottom 11,
      below 34,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 9,
      top 10,
      bottom 17,
      below 35,
      parity clockwise,
      type tetrahedral
    },
    planar {
      left 27,
      ltop 24,
      lbottom 55,
      right 29,
      rtop 58,
      rbottom 31,
      parity opposite,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { 105445, 10, -4 },
            { 47439, 10, -4 },
            { 85537, 10, -4 },
            { 25122, 10, -4 },
            { 62439, 10, -4 },
            { 4273, 10, -3 },
            { 100537, 10, -4 },
            { 69805, 10, -4 },
            { 88125, 10, -4 },
            { 67217, 10, -4 },
            { 85537, 10, -4 },
            { 43775, 10, -4 },
            { 51866, 10, -4 },
            { 57439, 10, -4 },
            { 96785, 10, -4 },
            { 62439, 10, -4 },
            { 90537, 10, -4 },
            { 72384, 10, -4 },
            { 58372, 10, -4 },
            { 53114, 10, -4 },
            { 3421, 10, -3 },
            { 74463, 10, -4 },
            { 65803, 10, -4 },
            { 35219, 10, -4 },
            { 44734, 10, -4 },
            { 105537, 10, -4 },
            { 27106, 10, -4 },
            { 115537, 10, -4 },
            { 28113, 10, -4 },
            { 120537, 10, -4 },
            { 2, 10, 0 },
            { 72005, 10, -4 },
            { 93044, 10, -4 },
            { 65017, 10, -4 },
            { 81449, 10, -4 },
            { 42753, 10, -4 },
            { 37578, 10, -4 },
            { 10077, 10, -3 },
            { 928, 10, -2 },
            { 56248, 10, -4 },
            { 72384, 10, -4 },
            { 7855, 10, -3 },
            { 54727, 10, -4 },
            { 53002, 10, -4 },
            { 58807, 10, -4 },
            { 8036, 10, -3 },
            { 76985, 10, -4 },
            { 69448, 10, -4 },
            { 61196, 10, -4 },
            { 103637, 10, -4 },
            { 45406, 10, -4 },
            { 110815, 10, -4 },
            { 9971, 10, -3 },
            { 106613, 10, -4 },
            { 21452, 10, -4 },
            { 121363, 10, -4 },
            { 11446, 10, -3 },
            { 33767, 10, -4 },
            { 115167, 10, -4 },
            { 123637, 10, -4 },
            { 125906, 10, -4 },
            { 16375, 10, -4 },
            { 1497, 10, -3 },
            { 23625, 10, -4 }
          },
          y {
            { -1062, 10, -4 },
            { 25012, 10, -4 },
            { -28042, 10, -4 },
            { -13317, 10, -4 },
            { 16352, 10, -4 },
            { -11498, 10, -4 },
            { -19382, 10, -4 },
            { 6526, 10, -4 },
            { -1062, 10, -4 },
            { -3133, 10, -4 },
            { -10722, 10, -4 },
            { -1552, 10, -4 },
            { -15565, 10, -4 },
            { 25012, 10, -4 },
            { 3938, 10, -4 },
            { 33672, 10, -4 },
            { -19382, 10, -4 },
            { 34718, 10, -4 },
            { 42808, 10, -4 },
            { -25906, 10, -4 },
            { -17489, 10, -4 },
            { 44499, 10, -4 },
            { 49499, 10, -4 },
            { -27857, 10, -4 },
            { -32094, 10, -4 },
            { -28042, 10, -4 },
            { -33703, 10, -4 },
            { -28042, 10, -4 },
            { -43653, 10, -4 },
            { -36702, 10, -4 },
            { -49499, 10, -4 },
            { 14736, 10, -4 },
            { -4837, 10, -4 },
            { -11344, 10, -4 },
            { -15383, 10, -4 },
            { 4563, 10, -4 },
            { -1741, 10, -4 },
            { 8687, 10, -4 },
            { 8687, 10, -4 },
            { 33997, 10, -4 },
            { 28518, 10, -4 },
            { 3407, 10, -3 },
            { 47824, 10, -4 },
            { 39708, 10, -4 },
            { -28362, 10, -4 },
            { 42583, 10, -4 },
            { 50163, 10, -4 },
            { 54515, 10, -4 },
            { 53648, 10, -4 },
            { -14013, 10, -4 },
            { -38257, 10, -4 },
            { 2038, 10, -4 },
            { -30163, 10, -4 },
            { -34148, 10, -4 },
            { -3116, 10, -3 },
            { -25922, 10, -4 },
            { -21936, 10, -4 },
            { -46196, 10, -4 },
            { -39802, 10, -4 },
            { -42072, 10, -4 },
            { -33602, 10, -4 },
            { -44469, 10, -4 },
            { -53124, 10, -4 },
            { -54529, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              6,
              8,
              9,
              10,
              11,
              13,
              20,
              21,
              24
            },
            aid2 {
              13,
              21,
              32,
              15,
              34,
              17,
              20,
              25,
              24,
              25
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      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 "2011.12.21"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value binary '00000371F07B38000000000000000000000000000001E20000002C4000
000580000000800000001E00100800000D28E18006020003C00200880225525000800000200200
08088108004808501A00C100144000069600888183BE19020E8000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2011.12.21"
      },
      value sval "InChI=1S/C24H33N3O4/c1-3-7-15-10-11-18-21-20(22(29)25-12-4-2
)17(14-28)19(13-26(18)23(15)30)27(21)24(31)16-8-5-6-9-16/h3,7,10-11,16-17,19-2
1,28H,4-6,8-9,12-14H2,1-2H3,(H,25,29)/b7-3+/t17-,19-,20+,21+/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2011.12.21"
      },
      value sval "PFBACNMROORGKQ-JCRZIJDDSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.12.21"
      },
      value fval { 16, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 427247107, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value sval "C24H33N3O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 42753652, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C=CC)C1N2C(=O)C4CCCC4)CO"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)/C=C/C)[C@@H]1N2
C(=O)C4CCCC4)CO"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.12.21"
      },
      value fval { 9, 10, 1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 427247107, 10, -6 }
    }
  },
  count {
    heavy-atom 31,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}