PC-Compound ::= {
  id {
    id cid 54664479
  },
  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
    },
    element {
      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,
      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,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      23,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      27,
      28,
      28,
      28,
      29,
      29
    },
    aid2 {
      15,
      56,
      16,
      22,
      7,
      8,
      12,
      11,
      13,
      22,
      16,
      23,
      50,
      9,
      11,
      30,
      10,
      13,
      31,
      10,
      15,
      32,
      16,
      33,
      34,
      35,
      14,
      36,
      37,
      21,
      17,
      18,
      38,
      39,
      40,
      19,
      41,
      42,
      20,
      43,
      44,
      20,
      47,
      48,
      45,
      46,
      26,
      49,
      27,
      24,
      25,
      51,
      29,
      52,
      53,
      28,
      54,
      55,
      27,
      57,
      58,
      29,
      61,
      62,
      59,
      60
    },
    order {
      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,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 4,
      top 11,
      bottom 9,
      below 30,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 4,
      top 10,
      bottom 13,
      below 31,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 7,
      top 10,
      bottom 15,
      below 32,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 8,
      top 9,
      bottom 16,
      below 33,
      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
      },
      conformers {
        {
          x {
            { 35818, 10, -4 },
            { 55726, 10, -4 },
            { 116141, 10, -4 },
            { 78824, 10, -4 },
            { 98533, 10, -4 },
            { 40726, 10, -4 },
            { 71458, 10, -4 },
            { 74046, 10, -4 },
            { 53138, 10, -4 },
            { 55726, 10, -4 },
            { 97488, 10, -4 },
            { 83824, 10, -4 },
            { 89398, 10, -4 },
            { 78824, 10, -4 },
            { 44478, 10, -4 },
            { 50726, 10, -4 },
            { 68879, 10, -4 },
            { 82891, 10, -4 },
            { 668, 10, -2 },
            { 7546, 10, -3 },
            { 88149, 10, -4 },
            { 107053, 10, -4 },
            { 35726, 10, -4 },
            { 39794, 10, -4 },
            { 25781, 10, -4 },
            { 96529, 10, -4 },
            { 106045, 10, -4 },
            { 23702, 10, -4 },
            { 32362, 10, -4 },
            { 69258, 10, -4 },
            { 76246, 10, -4 },
            { 4822, 10, -3 },
            { 59814, 10, -4 },
            { 9851, 10, -3 },
            { 103685, 10, -4 },
            { 88574, 10, -4 },
            { 88574, 10, -4 },
            { 85016, 10, -4 },
            { 40493, 10, -4 },
            { 48463, 10, -4 },
            { 68879, 10, -4 },
            { 62713, 10, -4 },
            { 86536, 10, -4 },
            { 88261, 10, -4 },
            { 71816, 10, -4 },
            { 80067, 10, -4 },
            { 60903, 10, -4 },
            { 64278, 10, -4 },
            { 82456, 10, -4 },
            { 37626, 10, -4 },
            { 3235, 10, -3 },
            { 45163, 10, -4 },
            { 43438, 10, -4 },
            { 19615, 10, -4 },
            { 25781, 10, -4 },
            { 30448, 10, -4 },
            { 95857, 10, -4 },
            { 111074, 10, -4 },
            { 3697, 10, -3 },
            { 28718, 10, -4 },
            { 2118, 10, -3 },
            { 17806, 10, -4 }
          },
          y {
            { -3878, 10, -4 },
            { -30857, 10, -4 },
            { -16132, 10, -4 },
            { 13537, 10, -4 },
            { -14313, 10, -4 },
            { -22197, 10, -4 },
            { 3711, 10, -4 },
            { -5949, 10, -4 },
            { -3878, 10, -4 },
            { -13537, 10, -4 },
            { -4367, 10, -4 },
            { 22197, 10, -4 },
            { -1838, 10, -3 },
            { 30857, 10, -4 },
            { 1122, 10, -4 },
            { -22197, 10, -4 },
            { 31903, 10, -4 },
            { 39993, 10, -4 },
            { 41684, 10, -4 },
            { 46684, 10, -4 },
            { -28721, 10, -4 },
            { -20305, 10, -4 },
            { -30857, 10, -4 },
            { -39993, 10, -4 },
            { -31903, 10, -4 },
            { -34909, 10, -4 },
            { -30672, 10, -4 },
            { -41684, 10, -4 },
            { -46684, 10, -4 },
            { 11921, 10, -4 },
            { -14159, 10, -4 },
            { -7652, 10, -4 },
            { -18198, 10, -4 },
            { 1748, 10, -4 },
            { -4556, 10, -4 },
            { 26182, 10, -4 },
            { 18212, 10, -4 },
            { 31182, 10, -4 },
            { 5872, 10, -4 },
            { 5872, 10, -4 },
            { 25703, 10, -4 },
            { 31254, 10, -4 },
            { 45009, 10, -4 },
            { 36893, 10, -4 },
            { 517, 10, -2 },
            { 50833, 10, -4 },
            { 39768, 10, -4 },
            { 47348, 10, -4 },
            { -31177, 10, -4 },
            { -16828, 10, -4 },
            { -25658, 10, -4 },
            { -36893, 10, -4 },
            { -45009, 10, -4 },
            { -31254, 10, -4 },
            { -25703, 10, -4 },
            { -778, 10, -4 },
            { -41072, 10, -4 },
            { -34297, 10, -4 },
            { -50833, 10, -4 },
            { -517, 10, -2 },
            { -47348, 10, -4 },
            { -39768, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              7,
              8,
              9,
              10,
              13,
              21,
              22,
              26
            },
            aid2 {
              13,
              22,
              30,
              31,
              15,
              16,
              21,
              26,
              27,
              27
            }
          }
        }
      }
    }
  },
  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 { 721, 10, 0 }
    },
    {
      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 5
    },
    {
      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 '00000371F07B30000000000000000000000000000001E30400002C4000
000580000000800000001E00100800000D28E18006000003C00200880025525000800000200200
08088108004808501A00C100144000069600888183BE11020E8000000000000000000000000000
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/C23H33N3O3/c27-14-17-19-13-25-18(10-5-11-20(25)28)2
2(26(19)12-15-6-1-2-7-15)21(17)23(29)24-16-8-3-4-9-16/h5,10-11,15-17,19,21-22,
27H,1-4,6-9,12-14H2,(H,24,29)/t17-,19-,21+,22+/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2011.12.21"
      },
      value sval "GJIKUUHOFPGRFJ-HVJHZFLKSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.12.21"
      },
      value fval { 18, 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 { 399252192, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value sval "C23H33N3O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.12.21"
      },
      value fval { 39952642, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "C1CCC(C1)CN2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NC5CCCC5"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2011.12.21"
      },
      value sval "C1CCC(C1)CN2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(=O
)NC5CCCC5"
    },
    {
      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 { 729, 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 { 399252192, 10, -6 }
    }
  },
  count {
    heavy-atom 29,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}