PC-Compounds ::= {
  {
    id {
      id cid 3034463
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
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        22,
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      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
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      },
      aid2 {
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        3,
        4,
        6,
        10,
        7,
        8,
        11,
        5,
        12,
        13,
        9,
        14,
        15,
        16,
        17,
        18,
        9,
        19,
        20,
        21,
        22,
        23,
        24
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 4,
        bottom 6,
        below 10,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 7,
        bottom 8,
        below 11,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          11,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
          {
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              { 469, 10, -4 },
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              { -14769, 10, -4 },
              { 20822, 10, -4 },
              { -13715, 10, -4 },
              { 84, 10, -4 },
              { -20447, 10, -4 },
              { 1188, 10, -3 },
              { 5829, 10, -4 },
              { 3457, 10, -4 },
              { -3717, 10, -4 },
              { -13331, 10, -4 },
              { -22058, 10, -4 },
              { 1897, 10, -3 },
              { 27411, 10, -4 },
              { 26385, 10, -4 },
              { -18626, 10, -4 },
              { 1015, 10, -3 },
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              { -5644, 10, -4 },
              { -30567, 10, -4 },
              { 17236, 10, -4 }
            },
            y {
              { -15227, 10, -4 },
              { 127, 10, -4 },
              { 9293, 10, -4 },
              { -3272, 10, -4 },
              { -9625, 10, -4 },
              { 6265, 10, -4 },
              { 4768, 10, -4 },
              { 24112, 10, -4 },
              { -3703, 10, -4 },
              { -12738, 10, -4 },
              { 8832, 10, -4 },
              { -10085, 10, -4 },
              { 5879, 10, -4 },
              { -20374, 10, -4 },
              { -8627, 10, -4 },
              { 15121, 10, -4 },
              { 9158, 10, -4 },
              { -862, 10, -4 },
              { 8667, 10, -4 },
              { 28404, 10, -4 },
              { 25586, 10, -4 },
              { 29979, 10, -4 },
              { -6551, 10, -4 },
              { -20083, 10, -4 }
            },
            z {
              { 15034, 10, -4 },
              { -3561, 10, -4 },
              { 6759, 10, -4 },
              { -15411, 10, -4 },
              { -11011, 10, -4 },
              { -8798, 10, -4 },
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              { 2808, 10, -4 },
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              { -22433, 10, -4 },
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              { 2522, 10, -4 },
              { -7005, 10, -4 },
              { 1009, 10, -3 },
              { 424, 10, -3 },
              { -3001, 10, -4 }
            },
            data {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "002E4D5F00000008"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 173692, 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 { 10148, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "21922407 69 18189908525549183994",
                  "241688 4 18129949016844580649",
                  "29004967 10 17023195915330372031",
                  "5084963 1 17906168804135882933",
                  "68250623 7 17690881906424611174"
                }
              },
              {
                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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                  { 182, 10, -2 },
                  { 138, 10, -2 },
                  { 21, 10, -2 },
                  { 97, 10, -2 },
                  { -7, 10, -2 },
                  { -26, 10, -2 },
                  { 3, 10, -1 },
                  { -24, 10, -2 },
                  { -27, 10, -2 },
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                  { -52, 10, -2 },
                  { -5, 10, -1 }
                }
              },
              {
                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 { 39953, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 117, 10, 0 }
              }
            }
          }
        },
        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 "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "23 0.15",
          "24 0.06",
          "3 0.14",
          "5 0.14",
          "7 -0.29",
          "9 -0.29"
        }
      },
      {
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          label "Count",
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        },
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      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}