PC-Compounds ::= {
  {
    id {
      id cid 6552009
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11
      },
      aid2 {
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        29,
        3,
        5,
        6,
        9,
        4,
        10,
        11,
        7,
        8,
        12,
        7,
        13,
        8,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      order {
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 6,
        bottom 5,
        below 9,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 7,
        bottom 8,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 7,
        bottom 2,
        below 13,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
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        },
        aid {
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          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29
        },
        conformers {
          {
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              { -1716, 10, -4 },
              { 1107, 10, -3 },
              { 4251, 10, -4 },
              { -12656, 10, -4 },
              { -4204, 10, -4 },
              { -8687, 10, -4 },
              { -181, 10, -4 },
              { -1078, 10, -4 },
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              { 2008, 10, -4 },
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              { -6577, 10, -4 },
              { -8514, 10, -4 },
              { 8018, 10, -4 },
              { 6984, 10, -4 },
              { -10446, 10, -4 },
              { 676, 10, -4 },
              { 23314, 10, -4 },
              { 19179, 10, -4 },
              { 7349, 10, -4 },
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              { 22155, 10, -4 },
              { 27608, 10, -4 },
              { -27645, 10, -4 }
            },
            y {
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              { -345, 10, -4 },
              { 13596, 10, -4 },
              { -3099, 10, -4 },
              { 1536, 10, -4 },
              { 11229, 10, -4 },
              { 15703, 10, -4 },
              { -21805, 10, -4 },
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              { -1013, 10, -4 },
              { 21787, 10, -4 },
              { -9705, 10, -4 },
              { -1795, 10, -4 },
              { 1188, 10, -4 },
              { 18618, 10, -4 },
              { 1176, 10, -3 },
              { 22753, 10, -4 },
              { 19535, 10, -4 },
              { -24169, 10, -4 },
              { -25364, 10, -4 },
              { -27545, 10, -4 },
              { 764, 10, -4 },
              { -15754, 10, -4 },
              { -5679, 10, -4 },
              { 5421, 10, -4 },
              { 2121, 10, -4 },
              { -11239, 10, -4 },
              { -12482, 10, -4 }
            },
            z {
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              { -2814, 10, -4 },
              { -3061, 10, -4 },
              { -7211, 10, -4 },
              { 16025, 10, -4 },
              { -11224, 10, -4 },
              { 1159, 10, -3 },
              { 6082, 10, -4 },
              { -16702, 10, -4 },
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              { -694, 10, -3 },
              { -15948, 10, -4 },
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              { 19481, 10, -4 },
              { -9023, 10, -4 },
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              { 10499, 10, -4 },
              { -3074, 10, -4 },
              { -20812, 10, -4 },
              { -15994, 10, -4 },
              { -24155, 10, -4 },
              { 1931, 10, -4 },
              { 16384, 10, -4 },
              { 6404, 10, -4 },
              { 885, 10, -4 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0063F9C900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 548504, 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 { 20297, 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 17915999391544488108",
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                  "369184 2 18338784633781278768",
                  "5084963 1 17766520867389597477",
                  "68250623 7 15032210082386118548"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 216, 10, -2 },
                  { 166, 10, -2 },
                  { 15, 10, -1 },
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                  { 34, 10, -2 },
                  { 3, 10, -2 },
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              },
              {
                urn {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 464071, 10, -3 }
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              {
                urn {
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                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1313, 10, -1 }
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            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
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          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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        }
      },
      {
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        value fval { 1, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 1 donor",
          "3 3 10 11 hydrophobe",
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        }
      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}