PC-Compounds ::= {
  {
    id {
      id cid 446973
    },
    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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        3,
        15,
        5,
        16,
        4,
        6,
        7,
        5,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 6,
        bottom 4,
        below 7,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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 {
              { 12308, 10, -4 },
              { -26823, 10, -4 },
              { 10403, 10, -4 },
              { -3084, 10, -4 },
              { -14746, 10, -4 },
              { 21942, 10, -4 },
              { 10641, 10, -4 },
              { -4622, 10, -4 },
              { -3155, 10, -4 },
              { -13943, 10, -4 },
              { -15427, 10, -4 },
              { 21019, 10, -4 },
              { 22377, 10, -4 },
              { 31496, 10, -4 },
              { 6693, 10, -4 },
              { -26254, 10, -4 }
            },
            y {
              { 13113, 10, -4 },
              { -2409, 10, -4 },
              { 141, 10, -4 },
              { -5556, 10, -4 },
              { 3505, 10, -4 },
              { -8793, 10, -4 },
              { 1131, 10, -4 },
              { -15539, 10, -4 },
              { -6862, 10, -4 },
              { 13426, 10, -4 },
              { 4678, 10, -4 },
              { -18836, 10, -4 },
              { -9605, 10, -4 },
              { -4503, 10, -4 },
              { 19324, 10, -4 },
              { -3106, 10, -4 }
            },
            z {
              { 2206, 10, -4 },
              { 1872, 10, -4 },
              { -3374, 10, -4 },
              { 1059, 10, -4 },
              { -2729, 10, -4 },
              { 966, 10, -4 },
              { -14291, 10, -4 },
              { -3218, 10, -4 },
              { 11961, 10, -4 },
              { 1805, 10, -4 },
              { -13587, 10, -4 },
              { -3277, 10, -4 },
              { 11882, 10, -4 },
              { -2243, 10, -4 },
              { -2729, 10, -4 },
              { 11555, 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 "0006D1FD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 4903, 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 {
                  "139733 1 9222932782254936934",
                  "20096714 4 18341894150984802708",
                  "21040471 1 18265053724458036516",
                  "23552449 11 18337660966977959170",
                  "29004967 10 18341894039542584282",
                  "5460574 1 10159694690028677406"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11174, 10, -2 },
                  { 323, 10, -2 },
                  { 103, 10, -2 },
                  { 63, 10, -2 },
                  { 118, 10, -2 },
                  { 23, 10, -2 },
                  { 3, 10, -2 },
                  { -58, 10, -2 },
                  { -16, 10, -2 },
                  { -43, 10, -2 },
                  { -8, 10, -2 },
                  { -3, 10, -2 },
                  { 0, 10, 0 },
                  { 8, 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 { 192941, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 751, 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,
              6,
              5,
              2,
              3,
              7,
              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 {
          "6",
          "1 -0.68",
          "15 0.4",
          "16 0.4",
          "2 -0.68",
          "3 0.28",
          "5 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 2 acceptor",
          "1 2 donor"
        }
      }
    },
    count {
      heavy-atom 6,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}