PC-Compounds ::= {
  {
    id {
      id cid 737312
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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      },
      element {
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        6,
        7,
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      },
      aid2 {
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        8,
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        10,
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        10,
        15,
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      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { 27963, 10, -4 },
              { 2204, 10, -4 },
              { 1876, 10, -3 },
              { -3252, 10, -4 },
              { 1632, 10, -3 },
              { 674, 10, -3 },
              { -6193, 10, -4 },
              { -1752, 10, -3 },
              { -19561, 10, -4 },
              { -2546, 10, -3 },
              { 6376, 10, -4 },
              { -1597, 10, -4 },
              { -21638, 10, -4 },
              { 27825, 10, -4 },
              { -26169, 10, -4 },
              { -3626, 10, -3 }
            },
            y {
              { 14568, 10, -4 },
              { 3811, 10, -4 },
              { -11236, 10, -4 },
              { -8985, 10, -4 },
              { 2762, 10, -4 },
              { -17931, 10, -4 },
              { 14684, 10, -4 },
              { -10869, 10, -4 },
              { 13228, 10, -4 },
              { -32, 10, -4 },
              { -287, 10, -2 },
              { 24493, 10, -4 },
              { -20892, 10, -4 },
              { -15747, 10, -4 },
              { 21819, 10, -4 },
              { -914, 10, -4 }
            },
            z {
              { -3, 10, -4 },
              { 3, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { 2, 10, -4 },
              { -1, 10, -4 },
              { 3, 10, -4 },
              { 0, 10, 0 },
              { -3, 10, -4 },
              { -2, 10, -4 },
              { -4, 10, -4 },
              { 4, 10, -4 },
              { 0, 10, 0 },
              { -5, 10, -4 },
              { -5, 10, -4 },
              { -4, 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 "000B402000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 398259, 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 { 20399, 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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                  "14325111 11 18410575119376524480",
                  "16945 1 18194402182379966055",
                  "19973954 147 18339362946352832193",
                  "21040471 1 18410574028306936866",
                  "23402655 69 18340751682117584085",
                  "23552423 10 18335421214373621607",
                  "241688 4 16827562809276941603",
                  "2748010 2 18410014329474901783",
                  "369184 2 16153978149032890408",
                  "5084963 1 18201153235229754875",
                  "528886 8 18339075007576837801"
                }
              },
              {
                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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                  { 191, 10, -2 },
                  { 61, 10, -2 },
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                  { 0, 10, 0 },
                  { -117, 10, -2 },
                  { 0, 10, 0 },
                  { 22, 10, -2 },
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                  { 1, 10, -2 },
                  { -2, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 422789, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1131, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
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              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
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              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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          "10 -0.15",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.37",
          "15 0.15",
          "16 0.15",
          "2 -0.28",
          "3 -0.54",
          "4 0.11",
          "5 0.5",
          "6 -0.04",
          "7 -0.04",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 0, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "4",
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          "1 3 donor",
          "5 2 3 4 5 6 rings",
          "6 2 4 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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 2
    }
  }
}