PC-Compounds ::= {
  {
    id {
      id cid 643460
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
        8,
        16,
        8,
        4,
        5,
        9,
        6,
        10,
        7,
        11,
        12,
        13,
        14,
        8,
        15
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop 5,
        lbottom 9,
        right 4,
        rtop 10,
        rbottom 6,
        parity opposite,
        type planar
      },
      planar {
        left 5,
        ltop 3,
        lbottom 11,
        right 7,
        rtop 15,
        rbottom 8,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { 31307, 10, -4 },
              { 24173, 10, -4 },
              { -15813, 10, -4 },
              { -26893, 10, -4 },
              { -2452, 10, -4 },
              { -40738, 10, -4 },
              { 8549, 10, -4 },
              { 21867, 10, -4 },
              { -16721, 10, -4 },
              { -26092, 10, -4 },
              { -1634, 10, -4 },
              { -40793, 10, -4 },
              { -46146, 10, -4 },
              { -46143, 10, -4 },
              { 8005, 10, -4 },
              { 40389, 10, -4 }
            },
            y {
              { -8944, 10, -4 },
              { 12726, 10, -4 },
              { -3496, 10, -4 },
              { 4061, 10, -4 },
              { 2043, 10, -4 },
              { -1541, 10, -4 },
              { -5603, 10, -4 },
              { 754, 10, -4 },
              { -1433, 10, -3 },
              { 14906, 10, -4 },
              { 12884, 10, -4 },
              { -12486, 10, -4 },
              { 1903, 10, -4 },
              { 1891, 10, -4 },
              { -16442, 10, -4 },
              { -5232, 10, -4 }
            },
            z {
              { -11, 10, -4 },
              { -2, 10, -4 },
              { 3, 10, -4 },
              { -4, 10, -4 },
              { 2, 10, -4 },
              { -3, 10, -4 },
              { 1, 10, -3 },
              { 5, 10, -4 },
              { 1, 10, -3 },
              { -11, 10, -4 },
              { -7, 10, -4 },
              { 4, 10, -4 },
              { 8865, 10, -4 },
              { -8877, 10, -4 },
              { 19, 10, -4 },
              { -23, 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 "0009D18400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 75821, 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 { 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 {
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                  "12932764 1 17385713703828303963",
                  "14325111 11 18410574002674257155",
                  "14390081 3 18408039615445295985",
                  "3248919 1 17274831250438645975",
                  "5460574 1 9295288344007243651"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 1529, 10, -1 },
                  { 635, 10, -2 },
                  { 92, 10, -2 },
                  { 59, 10, -2 },
                  { 298, 10, -2 },
                  { 11, 10, -2 },
                  { 0, 10, 0 },
                  { -14, 10, -2 },
                  { 0, 10, 0 },
                  { -55, 10, -2 },
                  { 0, 10, 0 },
                  { 7, 10, -2 },
                  { -1, 10, -2 },
                  { 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 { 286373, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 951, 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,
              3,
              2,
              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 {
          "13",
          "1 -0.65",
          "10 0.15",
          "11 0.15",
          "15 0.15",
          "16 0.5",
          "2 -0.57",
          "3 -0.15",
          "4 -0.29",
          "5 -0.15",
          "6 0.14",
          "7 -0.14",
          "8 0.71",
          "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 {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 6 hydrophobe",
          "3 1 2 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}