PC-Compound ::= {
  id {
    id cid 67249263
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      14,
      14,
      15,
      15,
      16,
      17,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      26,
      26,
      27
    },
    aid2 {
      13,
      36,
      16,
      19,
      18,
      20,
      18,
      6,
      10,
      14,
      7,
      8,
      9,
      28,
      29,
      12,
      13,
      11,
      30,
      31,
      12,
      15,
      13,
      18,
      32,
      17,
      33,
      16,
      34,
      17,
      35,
      21,
      37,
      38,
      24,
      39,
      40,
      22,
      23,
      25,
      41,
      26,
      42,
      43,
      44,
      45,
      27,
      46,
      27,
      47,
      48
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  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
      },
      conformers {
        {
          x {
            { 57036, 10, -4 },
            { 113307, 10, -4 },
            { 36493, 10, -4 },
            { 4016, 10, -3 },
            { 8326, 10, -3 },
            { 7326, 10, -3 },
            { 6641, 10, -3 },
            { 7017, 10, -3 },
            { 56205, 10, -4 },
            { 8635, 10, -3 },
            { 52987, 10, -4 },
            { 7826, 10, -3 },
            { 60016, 10, -4 },
            { 9011, 10, -3 },
            { 96504, 10, -4 },
            { 103534, 10, -4 },
            { 100315, 10, -4 },
            { 43213, 10, -4 },
            { 120027, 10, -4 },
            { 2672, 10, -3 },
            { 1298, 10, -2 },
            { 132854, 10, -4 },
            { 13652, 10, -3 },
            { 2, 10, 0 },
            { 142627, 10, -4 },
            { 146294, 10, -4 },
            { 149347, 10, -4 },
            { 64147, 10, -4 },
            { 7171, 10, -3 },
            { 50068, 10, -4 },
            { 56021, 10, -4 },
            { 7826, 10, -3 },
            { 88126, 10, -4 },
            { 98352, 10, -4 },
            { 104446, 10, -4 },
            { 61238, 10, -4 },
            { 114782, 10, -4 },
            { 122372, 10, -4 },
            { 29065, 10, -4 },
            { 21475, 10, -4 },
            { 128688, 10, -4 },
            { 134627, 10, -4 },
            { 15408, 10, -4 },
            { 15834, 10, -4 },
            { 24592, 10, -4 },
            { 14452, 10, -3 },
            { 15046, 10, -3 },
            { 155407, 10, -4 }
          },
          y {
            { 12333, 10, -4 },
            { -2782, 10, -4 },
            { -10188, 10, -4 },
            { 674, 10, -3 },
            { -9045, 10, -4 },
            { -9045, 10, -4 },
            { -16893, 10, -4 },
            { 465, 10, -4 },
            { -14806, 10, -4 },
            { 465, 10, -4 },
            { -4899, 10, -4 },
            { 6343, 10, -4 },
            { 2788, 10, -4 },
            { -16893, 10, -4 },
            { 2788, 10, -4 },
            { -4899, 10, -4 },
            { -14806, 10, -4 },
            { -2782, 10, -4 },
            { -10188, 10, -4 },
            { -8071, 10, -4 },
            { -8071, 10, -4 },
            { 1451, 10, -4 },
            { -15477, 10, -4 },
            { -15477, 10, -4 },
            { 3568, 10, -4 },
            { -1336, 10, -3 },
            { -3837, 10, -4 },
            { -22665, 10, -4 },
            { -2011, 10, -3 },
            { -15684, 10, -4 },
            { -21003, 10, -4 },
            { 12543, 10, -4 },
            { -22767, 10, -4 },
            { 8706, 10, -4 },
            { -19429, 10, -4 },
            { 16893, 10, -4 },
            { -13494, 10, -4 },
            { -15927, 10, -4 },
            { -2332, 10, -4 },
            { -4765, 10, -4 },
            { 6043, 10, -4 },
            { -21381, 10, -4 },
            { -1131, 10, -3 },
            { -20068, 10, -4 },
            { -19643, 10, -4 },
            { 9472, 10, -4 },
            { -17951, 10, -4 },
            { -2525, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              5,
              6,
              8,
              10,
              10,
              14,
              15,
              16,
              21,
              21,
              22,
              23,
              25,
              26
            },
            aid2 {
              6,
              10,
              14,
              8,
              12,
              12,
              15,
              17,
              16,
              17,
              22,
              23,
              25,
              26,
              27,
              27
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      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 { 569, 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 4
    },
    {
      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 1
    },
    {
      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 6
    },
    {
      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 '00000371E07A38000000000000000000000000000001600000003C4080
00000000005801F000001E00000800000C0CE19E063ECEB30C1E00A80334F74C00828820312220
08D8213E6CD80C26F2C4B19B867828E6C019C8F907B8D9F39E0000000000000000000000000000
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 "ethyl
 8-benzyloxy-1-hydroxy-3,4-dihydropyrido[1,2-a]indole-2-carboxylate"
    },
    {
      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 "1-hydroxy-8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indole-2-c
arboxylic acid ethyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "ethyl
 1-hydroxy-8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indole-2-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "ethyl
 1-oxidanyl-8-phenylmethoxy-3,4-dihydropyrido[1,2-a]indole-2-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "8-benzoxy-1-hydroxy-3,4-dihydropyrid[1,2-a]indole-2-carboxyl
ic acid ethyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C22H21NO4/c1-2-26-22(25)18-8-9-20-19(21(18)24)13-16
-12-17(10-11-23(16)20)27-14-15-6-4-3-5-7-15/h3-7,10-13,24H,2,8-9,14H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "DFXDAJMMFBWYBI-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 49, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 363147058, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C22H21NO4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 36340644, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCOC(=O)C1=C(C2=C(CC1)N3C=CC(=CC3=C2)OCC4=CC=CC=C4)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CCOC(=O)C1=C(C2=C(CC1)N3C=CC(=CC3=C2)OCC4=CC=CC=C4)O"
    },
    {
      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 { 602, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 363147058, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 8
  }
}