PC-Compounds ::= {
  {
    id {
      id cid 15380
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
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        s,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
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        3,
        5,
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        8,
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        10,
        11,
        12,
        13
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13
        },
        conformers {
          {
            x {
              { -1493, 10, -3 },
              { 1493, 10, -3 },
              { 0, 10, 0 },
              { -27322, 10, -4 },
              { 27322, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -26289, 10, -4 },
              { -26276, 10, -4 },
              { -37307, 10, -4 },
              { 37308, 10, -4 },
              { 26275, 10, -4 },
              { 26288, 10, -4 }
            },
            y {
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              { -7336, 10, -4 },
              { 2998, 10, -4 },
              { 5835, 10, -4 },
              { 5836, 10, -4 },
              { 9278, 10, -4 },
              { 9306, 10, -4 },
              { 12038, 10, -4 },
              { 12044, 10, -4 },
              { 1386, 10, -4 },
              { 1388, 10, -4 },
              { 12045, 10, -4 },
              { 12039, 10, -4 }
            },
            z {
              { 2, 10, -4 },
              { 1, 10, -4 },
              { -15, 10, -4 },
              { 6, 10, -4 },
              { 6, 10, -4 },
              { -8966, 10, -4 },
              { 8918, 10, -4 },
              { -8935, 10, -4 },
              { 894, 10, -3 },
              { 14, 10, -4 },
              { 14, 10, -4 },
              { 8941, 10, -4 },
              { -8935, 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 "00003C1400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 62689, 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 { 10149, 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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                  "139733 1 9295289443160285731",
                  "14390081 3 18343017808902990081",
                  "16714656 1 18409448068354902749",
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                  "5460574 1 9295289439023502531"
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 441, 10, -2 },
                  { 103, 10, -2 },
                  { 65, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -1 },
                  { 0, 10, 0 },
                  { -107, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 2, 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 { 159854, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 847, 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 "2012.02.08"
            },
            value ivec {
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              4,
              5,
              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 {
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          "3 0.46",
          "4 0.23",
          "5 0.23"
        }
      },
      {
        urn {
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          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 {
          "2",
          "1 4 hydrophobe",
          "1 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
    }
  }
}