PC-Compounds ::= {
  {
    id {
      id cid 6119
    },
    atoms {
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
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        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
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        6
      },
      aid2 {
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        16,
        7,
        4,
        14,
        15,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { 14749, 10, -4 },
              { 15781, 10, -4 },
              { -10991, 10, -4 },
              { -6173, 10, -4 },
              { -1132, 10, -3 },
              { -11128, 10, -4 },
              { 9083, 10, -4 },
              { -22265, 10, -4 },
              { -8255, 10, -4 },
              { -7371, 10, -4 },
              { -7182, 10, -4 },
              { -7942, 10, -4 },
              { -22072, 10, -4 },
              { -7491, 10, -4 },
              { -7422, 10, -4 },
              { 24545, 10, -4 }
            },
            y {
              { 11817, 10, -4 },
              { -10797, 10, -4 },
              { -14059, 10, -4 },
              { -225, 10, -4 },
              { 7316, 10, -4 },
              { 6483, 10, -4 },
              { -536, 10, -4 },
              { 7077, 10, -4 },
              { 17837, 10, -4 },
              { 2975, 10, -4 },
              { 146, 10, -3 },
              { 16958, 10, -4 },
              { 6326, 10, -4 },
              { -19302, 10, -4 },
              { -18701, 10, -4 },
              { 11341, 10, -4 }
            },
            z {
              { -103, 10, -4 },
              { -68, 10, -4 },
              { -51, 10, -3 },
              { 2, 10, -3 },
              { -12289, 10, -4 },
              { 12846, 10, -4 },
              { 105, 10, -4 },
              { -12836, 10, -4 },
              { -12108, 10, -4 },
              { -21553, 10, -4 },
              { 21759, 10, -4 },
              { 13382, 10, -4 },
              { 13462, 10, -4 },
              { 7497, 10, -4 },
              { -8852, 10, -4 },
              { -265, 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 "000017E700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 60761, 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 { 30506, 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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                  "21040471 1 15648167457096632885",
                  "24536 1 18131630075807956962",
                  "29004967 10 17461444903748563243",
                  "5943 1 10370010150674053481"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12734, 10, -2 },
                  { 186, 10, -2 },
                  { 126, 10, -2 },
                  { 109, 10, -2 },
                  { 56, 10, -2 },
                  { 22, 10, -2 },
                  { -5, 10, -2 },
                  { -4, 10, -2 },
                  { 1, 10, -2 },
                  { 8, 10, -2 },
                  { 5, 10, -2 },
                  { -59, 10, -2 },
                  { -29, 10, -2 },
                  { 2, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 237176, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 809, 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 {
              1,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 -0.65",
          "14 0.36",
          "15 0.36",
          "16 0.5",
          "2 -0.57",
          "3 -0.99",
          "4 0.33",
          "7 0.66"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          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",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "3 1 2 7 anion",
          "3 4 5 6 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 7,
      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 1
    }
  }
}