PC-Compound ::= {
  id {
    id cid 54683835
  },
  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
    },
    element {
      cl,
      cl,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      19,
      20,
      20,
      20,
      22,
      23,
      23,
      24,
      24,
      24
    },
    aid2 {
      19,
      19,
      13,
      21,
      14,
      36,
      16,
      37,
      18,
      38,
      21,
      22,
      12,
      22,
      31,
      23,
      43,
      44,
      12,
      14,
      15,
      25,
      13,
      26,
      19,
      20,
      16,
      27,
      18,
      21,
      17,
      28,
      18,
      29,
      30,
      32,
      33,
      34,
      35,
      23,
      24,
      39,
      40,
      41,
      42
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      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
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 12,
      top 14,
      bottom 15,
      below 25,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 9,
      top 11,
      bottom 13,
      below 26,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 3,
      top 12,
      bottom 19,
      below 20,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 4,
      top 11,
      bottom 16,
      below 27,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 5,
      top 14,
      bottom 17,
      below 28,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 10,
      top 22,
      bottom 24,
      below 39,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 35, 10, -1 },
            { 61144, 10, -4 },
            { 78962, 10, -4 },
            { 61144, 10, -4 },
            { 4366, 10, -3 },
            { 2634, 10, -3 },
            { 4366, 10, -3 },
            { 2634, 10, -3 },
            { 5232, 10, -3 },
            { 4366, 10, -3 },
            { 35, 10, -1 },
            { 6126, 10, -3 },
            { 5232, 10, -3 },
            { 70321, 10, -4 },
            { 70321, 10, -4 },
            { 6126, 10, -3 },
            { 25, 10, -1 },
            { 3, 10, 0 },
            { 4366, 10, -3 },
            { 35, 10, -1 },
            { 35, 10, -1 },
            { 4366, 10, -3 },
            { 52255, 10, -4 },
            { 51022, 10, -4 },
            { 6858, 10, -3 },
            { 70271, 10, -4 },
            { 76429, 10, -4 },
            { 72411, 10, -4 },
            { 4903, 10, -3 },
            { 188, 10, -2 },
            { 24631, 10, -4 },
            { 269, 10, -2 },
            { 35369, 10, -4 },
            { 66477, 10, -4 },
            { 84343, 10, -4 },
            { 66477, 10, -4 },
            { 35, 10, -1 },
            { 4056, 10, -3 },
            { 4903, 10, -3 },
            { 4676, 10, -3 },
            { 2634, 10, -3 },
            { 2097, 10, -3 }
          },
          y {
            { 15006, 10, -4 },
            { -2314, 10, -4 },
            { 16346, 10, -4 },
            { -9, 10, -1 },
            { 1105, 10, -4 },
            { 31692, 10, -4 },
            { 31346, 10, -4 },
            { -8654, 10, -4 },
            { -8654, 10, -4 },
            { -28654, 10, -4 },
            { 6346, 10, -4 },
            { 1346, 10, -4 },
            { 6346, 10, -4 },
            { 999, 10, -4 },
            { 16346, 10, -4 },
            { 6138, 10, -4 },
            { 16554, 10, -4 },
            { 21693, 10, -4 },
            { 6346, 10, -4 },
            { -2314, 10, -4 },
            { 21346, 10, -4 },
            { -13654, 10, -4 },
            { -23654, 10, -4 },
            { -28654, 10, -4 },
            { -2154, 10, -4 },
            { -2904, 10, -4 },
            { -3321, 10, -4 },
            { -2362, 10, -4 },
            { 15493, 10, -4 },
            { 22391, 10, -4 },
            { -11754, 10, -4 },
            { 6346, 10, -4 },
            { 786, 10, -4 },
            { -7684, 10, -4 },
            { -5414, 10, -4 },
            { -12162, 10, -4 },
            { 4184, 10, -4 },
            { 34854, 10, -4 },
            { -32154, 10, -4 },
            { -34023, 10, -4 },
            { -31754, 10, -4 },
            { -23285, 10, -4 },
            { -34854, 10, -4 },
            { -25554, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy
            },
            aid1 {
              11,
              12,
              13,
              14,
              16,
              23
            },
            aid2 {
              25,
              26,
              19,
              27,
              28,
              39
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.12.21"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 584, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 7
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371E0733800060000000000000000000000000000000000244000
000000000000800000001E02100800000D7FE180C6020802C00600880201D01800000000202000
00088188034803541201A00017500007D600992103FEECFCCE0000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-ox
o-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-ox
o-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-ox
o-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-azanyl-N-[3-[bis(chloranyl)methyl]-3-methyl-5,6,8-tris(oxi
danyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-1-keto-3-meth
yl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]propionamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9
(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "RBCHRRIVFAIGFI-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -3, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 382069842, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C14H20Cl2N2O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 3832244, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC(C(=O)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 142, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 382069842, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    atom-chiral 6,
    atom-chiral-def 0,
    atom-chiral-undef 6,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 10
  }
}