PC-Compounds ::= {
  {
    id {
      id cid 7921
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        3,
        7,
        7,
        4,
        6,
        8,
        5,
        9,
        10,
        7,
        11,
        12,
        13,
        14,
        15
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 4,
        bottom 6,
        below 8,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 872, 10, -4 },
              { 22348, 10, -4 },
              { -11645, 10, -4 },
              { -7766, 10, -4 },
              { 5242, 10, -4 },
              { -19837, 10, -4 },
              { 10786, 10, -4 },
              { -17051, 10, -4 },
              { -15376, 10, -4 },
              { -5849, 10, -4 },
              { 3612, 10, -4 },
              { 11947, 10, -4 },
              { -21843, 10, -4 },
              { -14459, 10, -4 },
              { -29392, 10, -4 }
            },
            y {
              { 9129, 10, -4 },
              { 491, 10, -3 },
              { 2112, 10, -4 },
              { -12481, 10, -4 },
              { -12077, 10, -4 },
              { 7099, 10, -4 },
              { 1309, 10, -4 },
              { 4035, 10, -4 },
              { -18796, 10, -4 },
              { -16463, 10, -4 },
              { -12311, 10, -4 },
              { -2014, 10, -3 },
              { 17816, 10, -4 },
              { 5862, 10, -4 },
              { 1812, 10, -4 }
            },
            z {
              { 5037, 10, -4 },
              { -1819, 10, -4 },
              { 4652, 10, -4 },
              { 3596, 10, -4 },
              { -4072, 10, -4 },
              { -7166, 10, -4 },
              { -227, 10, -4 },
              { 13979, 10, -4 },
              { -1078, 10, -4 },
              { 13642, 10, -4 },
              { -14883, 10, -4 },
              { -1011, 10, -4 },
              { -6108, 10, -4 },
              { -16627, 10, -4 },
              { -7851, 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 "00001EF100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 41304, 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 {
                  "137420 1 13372255112822287523",
                  "16714656 1 18264779933035432582",
                  "20096714 4 18409168779236938362",
                  "21040471 1 18409727344028756985",
                  "24536 1 18271534091252084330",
                  "29004967 10 10663805395365112734",
                  "5943 1 13324617100917247659"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13232, 10, -2 },
                  { 228, 10, -2 },
                  { 126, 10, -2 },
                  { 78, 10, -2 },
                  { 21, 10, -2 },
                  { 37, 10, -2 },
                  { 3, 10, -2 },
                  { -72, 10, -2 },
                  { 41, 10, -2 },
                  { -5, 10, -2 },
                  { 0, 10, 0 },
                  { -18, 10, -2 },
                  { -1, 10, -2 },
                  { 19, 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 { 262043, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 -0.43",
          "2 -0.57",
          "3 0.28",
          "5 0.06",
          "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 { 8, 10, -1 }
      },
      {
        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 2 acceptor",
          "5 1 3 4 5 7 rings"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}