PC-Compounds ::= {
  {
    id {
      id cid 16682
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        s,
        s,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7
      },
      aid2 {
        2,
        6,
        7,
        8,
        14,
        8,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -1694, 10, -3 },
              { -19273, 10, -4 },
              { 21825, 10, -4 },
              { 13742, 10, -4 },
              { 1689, 10, -4 },
              { -5526, 10, -4 },
              { -8351, 10, -4 },
              { 12834, 10, -4 },
              { 6499, 10, -4 },
              { -11426, 10, -4 },
              { 1252, 10, -4 },
              { -3538, 10, -4 },
              { -14521, 10, -4 },
              { 2918, 10, -3 }
            },
            y {
              { -10066, 10, -4 },
              { 9712, 10, -4 },
              { -8095, 10, -4 },
              { 12578, 10, -4 },
              { -1597, 10, -4 },
              { -14355, 10, -4 },
              { 9812, 10, -4 },
              { 2011, 10, -4 },
              { -3229, 10, -4 },
              { -18369, 10, -4 },
              { -22247, 10, -4 },
              { 19596, 10, -4 },
              { 8254, 10, -4 },
              { -5933, 10, -4 }
            },
            z {
              { 9161, 10, -4 },
              { 4324, 10, -4 },
              { 1746, 10, -4 },
              { 6936, 10, -4 },
              { -8594, 10, -4 },
              { -4275, 10, -4 },
              { -10163, 10, -4 },
              { 866, 10, -4 },
              { -18331, 10, -4 },
              { -12586, 10, -4 },
              { -898, 10, -4 },
              { -11101, 10, -4 },
              { -1908, 10, -3 },
              { 7867, 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 "0000412A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 90313, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 20353, 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 {
                  "12423570 1 14371065399941269679",
                  "137420 1 11160548092995505845",
                  "18185500 45 17546453735360131063",
                  "20653085 51 15841552959419323200",
                  "21040471 1 18190758435490091525",
                  "24536 1 18265312058161661688",
                  "29004967 10 18058172730500976850",
                  "5084963 1 18260827055816464549"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 1606, 10, -1 },
                  { 253, 10, -2 },
                  { 152, 10, -2 },
                  { 106, 10, -2 },
                  { 38, 10, -2 },
                  { 12, 10, -2 },
                  { 8, 10, -2 },
                  { 3, 10, -2 },
                  { -77, 10, -2 },
                  { -38, 10, -2 },
                  { -3, 10, -2 },
                  { -14, 10, -2 },
                  { -9, 10, -2 },
                  { 24, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 293551, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1045, 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,
              5,
              2,
              3,
              6,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.23",
          "14 0.5",
          "2 -0.23",
          "3 -0.65",
          "4 -0.57",
          "5 0.06",
          "6 0.23",
          "7 0.23",
          "8 0.66"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "4",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 8 anion",
          "5 1 2 5 6 7 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 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}