PC-Compounds ::= {
  {
    id {
      id cid 8103
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        6,
        21,
        3,
        4,
        8,
        9,
        5,
        10,
        11,
        6,
        12,
        13,
        7,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
            x {
              { 36923, 10, -4 },
              { 287, 10, -4 },
              { -12601, 10, -4 },
              { 12971, 10, -4 },
              { -25294, 10, -4 },
              { 25505, 10, -4 },
              { -3779, 10, -3 },
              { 323, 10, -4 },
              { 335, 10, -4 },
              { -12587, 10, -4 },
              { -127, 10, -2 },
              { 13159, 10, -4 },
              { 12995, 10, -4 },
              { -25241, 10, -4 },
              { -25558, 10, -4 },
              { 25996, 10, -4 },
              { 25875, 10, -4 },
              { -46754, 10, -4 },
              { -38285, 10, -4 },
              { -37964, 10, -4 },
              { 36676, 10, -4 }
            },
            y {
              { 3597, 10, -4 },
              { -4733, 10, -4 },
              { 3536, 10, -4 },
              { 3784, 10, -4 },
              { -4992, 10, -4 },
              { -4855, 10, -4 },
              { 3663, 10, -4 },
              { -1113, 10, -3 },
              { -11422, 10, -4 },
              { 10084, 10, -4 },
              { 1008, 10, -3 },
              { 10081, 10, -4 },
              { 10698, 10, -4 },
              { -11828, 10, -4 },
              { -11144, 10, -4 },
              { -11703, 10, -4 },
              { -10748, 10, -4 },
              { -2616, 10, -4 },
              { 10442, 10, -4 },
              { 9673, 10, -4 },
              { 8564, 10, -4 }
            },
            z {
              { 18, 10, -4 },
              { 29, 10, -4 },
              { 158, 10, -4 },
              { 175, 10, -4 },
              { 26, 10, -3 },
              { -293, 10, -4 },
              { -347, 10, -4 },
              { -8884, 10, -4 },
              { 8724, 10, -4 },
              { 8961, 10, -4 },
              { -8647, 10, -4 },
              { 9156, 10, -4 },
              { -8341, 10, -4 },
              { -8308, 10, -4 },
              { 9327, 10, -4 },
              { 8232, 10, -4 },
              { -9505, 10, -4 },
              { -24, 10, -3 },
              { 8234, 10, -4 },
              { -9495, 10, -4 },
              { 8374, 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 "00001FA700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -19507, 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 { 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 {
                  "11062470 55 18410575088973896449",
                  "12932764 1 15574703742379272995",
                  "14325111 11 18410575084731819587",
                  "14390081 3 18412260627752102313",
                  "20719005 15 18409730664560761651",
                  "5460574 1 9079116656893887978"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13819, 10, -2 },
                  { 657, 10, -2 },
                  { 78, 10, -2 },
                  { 6, 10, -1 },
                  { 5, 10, -2 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { -6, 10, -1 },
                  { 7, 10, -2 },
                  { -4, 10, -2 },
                  { 0, 10, 0 },
                  { -5, 10, -2 },
                  { 1, 10, -2 },
                  { 2, 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 { 235815, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 934, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              23,
              22,
              28,
              7,
              31,
              14,
              29,
              15,
              30,
              3,
              17,
              8,
              10,
              13,
              21,
              12,
              20,
              27,
              2,
              24,
              25,
              19,
              26,
              9,
              16,
              18,
              5,
              4,
              11,
              6
            }
          }
        }
      }
    },
    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",
          "21 0.4",
          "6 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 { 4, 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 7 hydrophobe",
          "4 2 3 4 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}