PC-Compounds ::= {
  {
    id {
      id cid 54670067
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11
      },
      aid2 {
        7,
        12,
        8,
        17,
        9,
        18,
        10,
        19,
        11,
        20,
        12,
        8,
        9,
        13,
        10,
        14,
        11,
        15,
        16,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 9,
        bottom 8,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 10,
        bottom 7,
        below 14,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          3,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
            x {
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              { -13436, 10, -4 },
              { 8392, 10, -4 },
              { -38929, 10, -4 },
              { 3022, 10, -3 },
              { 19915, 10, -4 },
              { -3397, 10, -4 },
              { -16059, 10, -4 },
              { 8212, 10, -4 },
              { -27464, 10, -4 },
              { 18077, 10, -4 },
              { 13536, 10, -4 },
              { -5154, 10, -4 },
              { -19162, 10, -4 },
              { -24989, 10, -4 },
              { -30013, 10, -4 },
              { -10999, 10, -4 },
              { 39, 10, -4 },
              { -46023, 10, -4 },
              { 35024, 10, -4 }
            },
            y {
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              { 892, 10, -4 },
              { 23901, 10, -4 },
              { -204, 10, -3 },
              { 5695, 10, -4 },
              { -2156, 10, -3 },
              { 2618, 10, -4 },
              { 4585, 10, -4 },
              { 10265, 10, -4 },
              { -4082, 10, -4 },
              { 2273, 10, -4 },
              { -11481, 10, -4 },
              { 4609, 10, -4 },
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              { -14735, 10, -4 },
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              { -8522, 10, -4 },
              { 26957, 10, -4 },
              { -7644, 10, -4 },
              { -2572, 10, -4 }
            },
            z {
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              { -13863, 10, -4 },
              { 2844, 10, -4 },
              { -3326, 10, -4 },
              { -6056, 10, -4 },
              { -1376, 10, -4 },
              { 7853, 10, -4 },
              { -33, 10, -3 },
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              { 15179, 10, -4 },
              { -13986, 10, -4 },
              { 678, 10, -3 },
              { 257, 10, -4 },
              { -7856, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "034232F300000001"
              },
              {
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                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40607, 10, -3 }
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              {
                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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                  "12897270 3 18335984259085166881",
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                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 21, 10, -2 },
                  { 2, 10, -2 },
                  { 4, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 438346, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1209, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
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            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "11 0.09",
          "12 0.71",
          "17 0.4",
          "18 0.45",
          "19 0.4",
          "2 -0.68",
          "20 0.45",
          "3 -0.53",
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          "7 0.42",
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      },
      {
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          software "OEChem",
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          release "2012.11.26"
        },
        value fval { 24, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
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          release "2012.11.26"
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          "1 4 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 acceptor",
          "5 1 7 9 11 12 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}