PC-Compounds ::= {
  {
    id {
      id cid 10485
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        br,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        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
        },
        conformers {
          {
            x {
              { 18575, 10, -4 },
              { -1152, 10, -4 },
              { -5811, 10, -4 },
              { -5805, 10, -4 },
              { -5807, 10, -4 },
              { -2196, 10, -4 },
              { -2197, 10, -4 },
              { -16753, 10, -4 },
              { -2188, 10, -4 },
              { -2187, 10, -4 },
              { -16746, 10, -4 },
              { -2193, 10, -4 },
              { -2188, 10, -4 },
              { -16749, 10, -4 }
            },
            y {
              { -1, 10, -4 },
              { -1, 10, -4 },
              { 1243, 10, -4 },
              { 1193, 10, -3 },
              { -13172, 10, -4 },
              { -7098, 10, -4 },
              { 10506, 10, -4 },
              { 1294, 10, -4 },
              { 21403, 10, -4 },
              { 11295, 10, -4 },
              { 12425, 10, -4 },
              { -21798, 10, -4 },
              { -14305, 10, -4 },
              { -13716, 10, -4 }
            },
            z {
              { 4, 10, -4 },
              { -1, 10, -4 },
              { 14488, 10, -4 },
              { -8321, 10, -4 },
              { -6169, 10, -4 },
              { 20613, 10, -4 },
              { 19102, 10, -4 },
              { 15085, 10, -4 },
              { -4156, 10, -4 },
              { -18649, 10, -4 },
              { -8667, 10, -4 },
              { -452, 10, -4 },
              { -16455, 10, -4 },
              { -6427, 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 "000028F500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 76854, 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 { 10471, 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 11099224051832746654",
                  "20096714 4 17462829996336581484",
                  "21015797 1 13035806229770405417",
                  "24536 1 17418372493782263424",
                  "29004967 10 17754730855639210818",
                  "5943 1 11840111918877666949"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 10884, 10, -2 },
                  { 167, 10, -2 },
                  { 124, 10, -2 },
                  { 124, 10, -2 },
                  { 128, 10, -2 },
                  { 9, 10, -2 },
                  { -43, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -36, 10, -2 },
                  { 43, 10, -2 },
                  { -36, 10, -2 },
                  { -9, 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 { 175766, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 796, 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 "2010.07.16"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "2",
          "1 -0.23",
          "2 0.23"
        }
      },
      {
        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 { 0, 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 {
          "2",
          "1 1 hydrophobe",
          "5 1 2 3 4 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 5,
      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
    }
  }
}