PC-Compounds ::= {
  {
    id {
      id cid 428
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        n,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5
      },
      aid2 {
        4,
        12,
        13,
        5,
        14,
        15,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11
      },
      order {
        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
        },
        conformers {
          {
            x {
              { 24584, 10, -4 },
              { -24699, 10, -4 },
              { 73, 10, -4 },
              { 12776, 10, -4 },
              { -12734, 10, -4 },
              { 145, 10, -4 },
              { 51, 10, -4 },
              { 1298, 10, -3 },
              { 12984, 10, -4 },
              { -12962, 10, -4 },
              { -12938, 10, -4 },
              { 24623, 10, -4 },
              { 32955, 10, -4 },
              { -2456, 10, -3 },
              { -24583, 10, -4 }
            },
            y {
              { 3423, 10, -4 },
              { 3333, 10, -4 },
              { 338, 10, -3 },
              { -5142, 10, -4 },
              { -4995, 10, -4 },
              { 9933, 10, -4 },
              { 9935, 10, -4 },
              { -1154, 10, -3 },
              { -11642, 10, -4 },
              { -11407, 10, -4 },
              { -11583, 10, -4 },
              { 9318, 10, -4 },
              { -2363, 10, -4 },
              { 9388, 10, -4 },
              { 957, 10, -3 }
            },
            z {
              { 34, 10, -4 },
              { -4, 10, -3 },
              { 5, 10, -4 },
              { -7, 10, -3 },
              { 72, 10, -4 },
              { 8818, 10, -4 },
              { -8807, 10, -4 },
              { -8959, 10, -4 },
              { 874, 10, -3 },
              { 895, 10, -3 },
              { -8677, 10, -4 },
              { -8282, 10, -4 },
              { -529, 10, -4 },
              { -8241, 10, -4 },
              { 8024, 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 "000001AC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -71541, 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 {
                  "139733 1 9223230745315639297",
                  "14390081 3 18273492394491642624",
                  "16714656 1 18412545409584469157",
                  "20096714 4 18410574015226791208",
                  "29004967 10 16443349758129836360",
                  "5460574 1 9223232944481339139"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9294, 10, -2 },
                  { 334, 10, -2 },
                  { 76, 10, -2 },
                  { 58, 10, -2 },
                  { 4, 10, -2 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { -41, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 153128, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 621, 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,
              4,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 -0.99",
          "12 0.36",
          "13 0.36",
          "14 0.36",
          "15 0.36",
          "2 -0.99",
          "4 0.27",
          "5 0.27"
        }
      },
      {
        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 cation",
          "1 1 donor",
          "1 2 cation",
          "1 2 donor"
        }
      }
    },
    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
    }
  }
}