PC-Compounds ::= {
  {
    id {
      id cid 7871
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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      },
      element {
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        f,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        3,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
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      },
      aid2 {
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        10,
        11,
        12,
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        15,
        16,
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      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 2,
        top 3,
        bottom 4,
        below 8,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
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          6,
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          8,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
              { 11838, 10, -4 },
              { 10452, 10, -4 },
              { -2911, 10, -4 },
              { 22598, 10, -4 },
              { -14205, 10, -4 },
              { -15272, 10, -4 },
              { -26649, 10, -4 },
              { 1415, 10, -3 },
              { -13068, 10, -4 },
              { -25263, 10, -4 },
              { -8289, 10, -4 },
              { -13258, 10, -4 },
              { -35578, 10, -4 },
              { -25523, 10, -4 },
              { -28207, 10, -4 },
              { 24201, 10, -4 },
              { 7022, 10, -4 },
              { 13024, 10, -4 }
            },
            y {
              { 676, 10, -4 },
              { -14941, 10, -4 },
              { 6007, 10, -4 },
              { 5542, 10, -4 },
              { 1633, 10, -4 },
              { -13507, 10, -4 },
              { 8557, 10, -4 },
              { 6033, 10, -4 },
              { 4562, 10, -4 },
              { -16914, 10, -4 },
              { -18422, 10, -4 },
              { -17064, 10, -4 },
              { 5646, 10, -4 },
              { 19435, 10, -4 },
              { 6155, 10, -4 },
              { 337, 10, -3 },
              { 1253, 10, -4 },
              { 16879, 10, -4 }
            },
            z {
              { 739, 10, -4 },
              { 1906, 10, -4 },
              { 4781, 10, -4 },
              { 10027, 10, -4 },
              { -2568, 10, -4 },
              { -157, 10, -3 },
              { 2779, 10, -4 },
              { -16094, 10, -4 },
              { -13052, 10, -4 },
              { -4502, 10, -4 },
              { -8407, 10, -4 },
              { 8589, 10, -4 },
              { -2835, 10, -4 },
              { 216, 10, -3 },
              { 13355, 10, -4 },
              { -19485, 10, -4 },
              { -22858, 10, -4 },
              { -16891, 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 "00001EBF00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 72383, 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 { 5074, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "23211744 41 17416112009180748018",
                  "23235687 12 17530683229645106903",
                  "23552423 10 18260270728692408331",
                  "24536 1 17894353297522696635",
                  "29004967 10 16298375830124536088",
                  "5084963 1 18116442431678567425"
                }
              },
              {
                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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                  { 328, 10, -2 },
                  { 126, 10, -2 },
                  { 109, 10, -2 },
                  { 89, 10, -2 },
                  { 49, 10, -2 },
                  { -27, 10, -2 },
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                  { 28, 10, -2 },
                  { -8, 10, -2 },
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                  { -26, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 257183, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1014, 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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              10,
              7,
              8,
              1,
              6,
              5,
              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 {
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          "3 -0.55",
          "4 -0.7",
          "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 {
          "1",
          "3 5 6 7 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}