PC-Compounds ::= {
  {
    id {
      id cid 16213515
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 9,
          value 2
        },
        {
          aid 10,
          value 2
        },
        {
          aid 11,
          value 2
        },
        {
          aid 12,
          value 2
        },
        {
          aid 13,
          value 2
        },
        {
          aid 14,
          value 2
        },
        {
          aid 15,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8
      },
      aid2 {
        6,
        15,
        3,
        13,
        14,
        4,
        5,
        7,
        9,
        8,
        10,
        7,
        8,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2762, 10, -3 },
              { -2799, 10, -3 },
              { -13887, 10, -4 },
              { -6914, 10, -4 },
              { -6911, 10, -4 },
              { 1401, 10, -3 },
              { 7034, 10, -4 },
              { 7036, 10, -4 },
              { -12236, 10, -4 },
              { -12231, 10, -4 },
              { 1235, 10, -3 },
              { 12416, 10, -4 },
              { -33052, 10, -4 },
              { -33051, 10, -4 },
              { 30772, 10, -4 }
            },
            y {
              { 2, 10, -4 },
              { 2, 10, -4 },
              { 1, 10, -4 },
              { -1208, 10, -3 },
              { 1208, 10, -3 },
              { -2, 10, -4 },
              { -12081, 10, -4 },
              { 12079, 10, -4 },
              { -21558, 10, -4 },
              { 2156, 10, -3 },
              { -2156, 10, -3 },
              { 2152, 10, -3 },
              { -8753, 10, -4 },
              { 8757, 10, -4 },
              { -9201, 10, -4 }
            },
            z {
              { -6, 10, -4 },
              { -2, 10, -4 },
              { -2, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 4, 10, -4 },
              { 2, 10, -4 },
              { 3, 10, -4 },
              { 0, 10, 0 },
              { -2, 10, -4 },
              { 1, 10, -4 },
              { 2, 10, -4 },
              { -11, 10, -4 },
              { -12, 10, -4 },
              { -7, 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 "00F7660B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 281259, 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 {
                  "16714656 1 18410858763147903566",
                  "18185500 45 18411133653776349031",
                  "20096714 4 18338799017194314163",
                  "21040471 1 18338516472760106337",
                  "23235685 24 18410570682321691461",
                  "23402655 69 18195508317802666989",
                  "23552423 10 18045228141500203502",
                  "29004967 10 18261399935634002065",
                  "5084963 1 18343865515188038753"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 15379, 10, -2 },
                  { 29, 10, -1 },
                  { 138, 10, -2 },
                  { 59, 10, -2 },
                  { 1, 10, -1 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 319688, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 884, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.53",
          "10 0.15",
          "11 0.15",
          "12 0.15",
          "13 0.4",
          "14 0.4",
          "15 0.45",
          "2 -0.9",
          "3 0.1",
          "4 -0.15",
          "5 -0.15",
          "6 0.08",
          "7 -0.15",
          "8 -0.15",
          "9 0.15"
        }
      },
      {
        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 { 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",
          "1 1 donor",
          "1 2 cation",
          "1 2 donor",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 7,
      covalent-unit 1,
      tautomers 4
    }
  }
}