PC-Compound ::= {
  id {
    id cid 370
  },
  atoms {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
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    },
    element {
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      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
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    aid2 {
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      12,
      10,
      11,
      12,
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      10,
      11,
      13,
      14
    },
    order {
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      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single
    }
  },
  coords {
    {
      type {
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        computed,
        units-angstroms
      },
      aid {
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        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      conformers {
        {
          x {
            { 31158, 10, -4 },
            { 17728, 10, -4 },
            { 1677, 10, -3 },
            { -30362, 10, -4 },
            { -31863, 10, -4 },
            { -10366, 10, -4 },
            { 17526, 10, -4 },
            { 10793, 10, -4 },
            { 10312, 10, -4 },
            { -3153, 10, -4 },
            { -3635, 10, -4 },
            { -24908, 10, -4 },
            { -8342, 10, -4 },
            { -8919, 10, -4 },
            { 3441, 10, -3 },
            { 11431, 10, -4 },
            { 26353, 10, -4 },
            { -40167, 10, -4 }
          },
          y {
            { -411, 10, -4 },
            { 23803, 10, -4 },
            { -24076, 10, -4 },
            { -11764, 10, -4 },
            { 10917, 10, -4 },
            { 417, 10, -4 },
            { -142, 10, -4 },
            { 12075, 10, -4 },
            { -12081, 10, -4 },
            { 12354, 10, -4 },
            { -11801, 10, -4 },
            { 708, 10, -4 },
            { 21912, 10, -4 },
            { -21299, 10, -4 },
            { 876, 10, -3 },
            { 31216, 10, -4 },
            { -2239, 10, -3 },
            { -1146, 10, -3 }
          },
          z {
            { -6, 10, -4 },
            { -4, 10, -4 },
            { -8, 10, -4 },
            { -8, 10, -4 },
            { -4, 10, -4 },
            { 5, 10, -4 },
            { 4, 10, -4 },
            { 1, 10, -4 },
            { 8, 10, -4 },
            { 2, 10, -4 },
            { 8, 10, -4 },
            { 2, 10, -4 },
            { -1, 10, -4 },
            { 7, 10, -4 },
            { -1, 10, -3 },
            { -6, 10, -4 },
            { -11, 10, -4 },
            { -16, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "0000017200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 308768, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 35587, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
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                "16945 1 18410855451559378181",
                "17990270 104 18410011009597330035",
                "193761 8 17473825503503695104",
                "19973954 147 18410576176043876937",
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                "23402655 69 18268696231142028549",
                "23552423 10 18410013251696547239",
                "241688 4 17906173949585649520",
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                "5084963 1 18202004381836381145",
                "528886 8 18411413994886858003",
                "53812653 166 18341888580633831064",
                "63268167 104 18338802204213028849",
                "7364860 26 18343019986635823974"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { 57, 10, -2 },
                { 209, 10, -2 },
                { 4, 10, -2 },
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                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 }
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            },
            {
              urn {
                label "Shape",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 46541, 10, -2 }
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            {
              urn {
                label "Shape",
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                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1203, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 4, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
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        "10 -0.15",
        "11 -0.15",
        "12 0.63",
        "13 0.15",
        "14 0.15",
        "15 0.45",
        "16 0.45",
        "17 0.45",
        "18 0.5",
        "2 -0.53",
        "3 -0.53",
        "4 -0.65",
        "5 -0.57",
        "6 0.09",
        "7 0.08",
        "8 0.08",
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      }
    },
    {
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        label "Count",
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        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 1, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
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        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
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        "1 3 donor",
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        "1 5 acceptor",
        "3 4 5 12 anion",
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      }
    }
  },
  count {
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    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 14
  }
}