PC-Compounds ::= {
  {
    id {
      id cid 8723
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
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        18,
        3,
        4,
        5,
        7,
        6,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 4,
        bottom 5,
        below 7,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
              { 21324, 10, -4 },
              { 26, 10, -3 },
              { -14432, 10, -4 },
              { 8117, 10, -4 },
              { 7097, 10, -4 },
              { -22367, 10, -4 },
              { 444, 10, -4 },
              { -19347, 10, -4 },
              { -14897, 10, -4 },
              { 8788, 10, -4 },
              { 3417, 10, -4 },
              { 753, 10, -3 },
              { 17327, 10, -4 },
              { 1657, 10, -4 },
              { -18954, 10, -4 },
              { -21577, 10, -4 },
              { -32952, 10, -4 },
              { 20629, 10, -4 }
            },
            y {
              { 8539, 10, -4 },
              { -3606, 10, -4 },
              { -4242, 10, -4 },
              { 7957, 10, -4 },
              { -16983, 10, -4 },
              { 8335, 10, -4 },
              { -2327, 10, -4 },
              { -12765, 10, -4 },
              { -6059, 10, -4 },
              { 6766, 10, -4 },
              { 17619, 10, -4 },
              { -18844, 10, -4 },
              { -17194, 10, -4 },
              { -25278, 10, -4 },
              { 1689, 10, -3 },
              { 10868, 10, -4 },
              { 6776, 10, -4 },
              { 9713, 10, -4 }
            },
            z {
              { -1621, 10, -4 },
              { -2746, 10, -4 },
              { 1859, 10, -4 },
              { 3583, 10, -4 },
              { 305, 10, -4 },
              { -138, 10, -3 },
              { -13652, 10, -4 },
              { -2996, 10, -4 },
              { 12666, 10, -4 },
              { 14447, 10, -4 },
              { 1542, 10, -4 },
              { 11092, 10, -4 },
              { -3588, 10, -4 },
              { -4341, 10, -4 },
              { 4519, 10, -4 },
              { -11998, 10, -4 },
              { 949, 10, -4 },
              { -11249, 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 "0000221300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 3954, 10, -3 }
              },
              {
                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 {
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                  "16714656 1 18120942968672463532",
                  "20096714 4 18413387656982064673",
                  "21040471 1 18339357582091530384",
                  "23552449 1 17475791434393927608",
                  "23552449 11 18044363933887305411",
                  "24536 1 18336251354590433369",
                  "29004967 10 18050285869080999915",
                  "5943 1 9394318547101459686"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11761, 10, -2 },
                  { 261, 10, -2 },
                  { 147, 10, -2 },
                  { 65, 10, -2 },
                  { 83, 10, -2 },
                  { 42, 10, -2 },
                  { 1, 10, -2 },
                  { -91, 10, -2 },
                  { -12, 10, -2 },
                  { -59, 10, -2 },
                  { 3, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 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 { 201534, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 798, 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 "2012.02.08"
            },
            value ivec {
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              11,
              5,
              2,
              6,
              7,
              8,
              3,
              13,
              10,
              12,
              16,
              4,
              14,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "3",
          "1 -0.68",
          "18 0.4",
          "4 0.28"
        }
      },
      {
        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 {
          "4",
          "1 1 acceptor",
          "1 1 donor",
          "1 5 hydrophobe",
          "1 6 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 6,
      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 1
    }
  }
}