PC-Compounds ::= {
  {
    id {
      id cid 6616
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      element {
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10
      },
      aid2 {
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        4,
        5,
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        7,
        8,
        9,
        4,
        6,
        7,
        12,
        13,
        14,
        6,
        15,
        16,
        17,
        18,
        10,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 2,
        top 4,
        bottom 5,
        below 11,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 4,
        top 6,
        bottom 7,
        below 12,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          16,
          17,
          18,
          19,
          20,
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          22,
          23,
          24,
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        },
        conformers {
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              { 10208, 10, -4 },
              { 15561, 10, -4 },
              { 18603, 10, -4 },
              { -4549, 10, -4 },
              { -13688, 10, -4 },
              { -19876, 10, -4 },
              { -121, 10, -2 },
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              { 20322, 10, -4 },
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              { 12504, 10, -4 },
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              { -17427, 10, -4 },
              { -29339, 10, -4 },
              { -21667, 10, -4 },
              { -22466, 10, -4 },
              { -8034, 10, -4 }
            },
            y {
              { -1136, 10, -3 },
              { -4897, 10, -4 },
              { 10363, 10, -4 },
              { -998, 10, -4 },
              { -10449, 10, -4 },
              { 4636, 10, -4 },
              { 9746, 10, -4 },
              { -9861, 10, -4 },
              { -7517, 10, -4 },
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              { -21443, 10, -4 },
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              { -3363, 10, -4 },
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              { -14544, 10, -4 },
              { -15894, 10, -4 },
              { 6399, 10, -4 },
              { 8893, 10, -4 },
              { -6548, 10, -4 },
              { -20805, 10, -4 },
              { -6076, 10, -4 },
              { -3555, 10, -4 },
              { -288, 10, -3 },
              { -18273, 10, -4 },
              { 19165, 10, -4 },
              { 30386, 10, -4 }
            },
            z {
              { 4226, 10, -4 },
              { -276, 10, -4 },
              { 3963, 10, -4 },
              { 14167, 10, -4 },
              { -6752, 10, -4 },
              { -7379, 10, -4 },
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              { -13958, 10, -4 },
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              { -5474, 10, -4 },
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              { -14185, 10, -4 },
              { -16195, 10, -4 },
              { 20017, 10, -4 },
              { 7088, 10, -4 },
              { 11207, 10, -4 },
              { -6569, 10, -4 },
              { -3274, 10, -4 }
            },
            data {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000019D800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 360362, 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 { 10148, 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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                  "137420 1 10174163133779629602",
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                  "21040471 1 17904192637969435657",
                  "21922407 69 16588030077976301576",
                  "241688 4 18128249184742202763",
                  "24536 1 18040986311275533650",
                  "29004967 10 18192732230338926978",
                  "5084963 1 17760358890747974341",
                  "528886 8 18124330542644072170",
                  "68250623 7 17901702325794696626"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 167, 10, -2 },
                  { 126, 10, -2 },
                  { 6, 10, -2 },
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                  { -5, 10, -2 },
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                  { 8, 10, -2 },
                  { -29, 10, -2 },
                  { 1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 434941, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1164, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
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              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
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            }
          }
        }
      }
    },
    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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          "26 0.15",
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      },
      {
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          source "ncbi.nlm.nih.gov",
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        },
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      },
      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "7 1 2 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}