PC-Compounds ::= {
  {
    id {
      id cid 7674
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9
      },
      aid2 {
        2,
        3,
        4,
        5,
        6,
        10,
        11,
        7,
        12,
        8,
        13,
        14,
        15,
        16,
        9,
        17,
        9,
        18,
        19
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { 1439, 10, -3 },
              { 1147, 10, -4 },
              { 23537, 10, -4 },
              { -367, 10, -3 },
              { -7614, 10, -4 },
              { 36652, 10, -4 },
              { -17246, 10, -4 },
              { -21191, 10, -4 },
              { -26006, 10, -4 },
              { 19857, 10, -4 },
              { 25169, 10, -4 },
              { 2758, 10, -4 },
              { -3921, 10, -4 },
              { 43956, 10, -4 },
              { 408, 10, -2 },
              { 35158, 10, -4 },
              { -21012, 10, -4 },
              { -28014, 10, -4 },
              { -36579, 10, -4 }
            },
            y {
              { -4585, 10, -4 },
              { -2271, 10, -4 },
              { 5329, 10, -4 },
              { 10814, 10, -4 },
              { -12986, 10, -4 },
              { -1344, 10, -4 },
              { 13185, 10, -4 },
              { -10614, 10, -4 },
              { 2472, 10, -4 },
              { 10364, 10, -4 },
              { 12721, 10, -4 },
              { 19422, 10, -4 },
              { -232, 10, -2 },
              { 5998, 10, -4 },
              { -6567, 10, -4 },
              { -8867, 10, -4 },
              { 23369, 10, -4 },
              { -18956, 10, -4 },
              { 4317, 10, -4 }
            },
            z {
              { 4268, 10, -4 },
              { 2162, 10, -4 },
              { -385, 10, -4 },
              { 175, 10, -3 },
              { 422, 10, -4 },
              { -3942, 10, -4 },
              { -401, 10, -4 },
              { -1731, 10, -4 },
              { -2142, 10, -4 },
              { -9413, 10, -4 },
              { 7535, 10, -4 },
              { 3333, 10, -4 },
              { 733, 10, -4 },
              { -7457, 10, -4 },
              { 4743, 10, -4 },
              { -1176, 10, -3 },
              { -658, 10, -4 },
              { -3082, 10, -4 },
              { -3802, 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 "00001DFA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 255839, 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"
                },
                value slist {
                  "12716758 59 18413105065387729738",
                  "12897270 3 18411698798658395268",
                  "12932764 1 17821440257858556712",
                  "13024252 1 17603307067981860667",
                  "14128692 85 18266741470506541141",
                  "14325111 11 18410012113619955972",
                  "14390081 3 18410288120966278792",
                  "15310529 11 16733253578231232377",
                  "16714656 1 18411698798653120451",
                  "16945 1 18410283718603532521",
                  "20201158 50 17988647376319327078",
                  "20645464 45 17774137102894127082",
                  "20653085 51 18261405424671011792",
                  "20871998 184 18201443648255325071",
                  "21040471 1 18267856186482049305",
                  "21293036 1 18409157831797843821",
                  "23235685 24 18340200804578687901",
                  "23552423 10 18189051061219588972",
                  "2748010 2 18050274071037569411",
                  "29004967 10 16128658565256259266",
                  "369184 2 18410572894240333528"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 17935, 10, -2 },
                  { 467, 10, -2 },
                  { 133, 10, -2 },
                  { 66, 10, -2 },
                  { 418, 10, -2 },
                  { 3, 10, -2 },
                  { -1, 10, -2 },
                  { -2, 10, -2 },
                  { -75, 10, -2 },
                  { -71, 10, -2 },
                  { 1, 10, -2 },
                  { 4, 10, -2 },
                  { -1, 10, -2 },
                  { -1, 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 { 362085, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 106, 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 {
              1,
              6,
              5,
              2,
              4,
              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 {
          "13",
          "1 -0.36",
          "12 0.15",
          "13 0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 0.08",
          "3 0.28",
          "4 -0.15",
          "5 -0.15",
          "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 { 2, 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 {
          "2",
          "1 1 acceptor",
          "6 2 4 5 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      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
    }
  }
}