PC-Compounds ::= {
  {
    id {
      id cid 57369295
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        15,
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      element {
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        n,
        n,
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        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
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          aid 16,
          value 2
        },
        {
          aid 17,
          value 2
        },
        {
          aid 18,
          value 2
        }
      }
    },
    bonds {
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        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
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      },
      aid2 {
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        8,
        11,
        5,
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        9,
        11,
        6,
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        12,
        15,
        10,
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        20,
        9,
        10,
        14,
        16,
        17,
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      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop -1,
        lbottom 5,
        right 9,
        rtop 4,
        rbottom 8,
        parity any,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          15,
          16,
          17,
          18,
          19,
          20
        },
        conformers {
          {
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              { -19501, 10, -4 },
              { 9623, 10, -4 },
              { 2894, 10, -4 },
              { 2214, 10, -3 },
              { 31619, 10, -4 },
              { -18175, 10, -4 },
              { -1377, 10, -3 },
              { 697, 10, -4 },
              { -21454, 10, -4 },
              { -9134, 10, -4 },
              { 44975, 10, -4 },
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              { -1123, 10, -3 },
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              { 46366, 10, -4 },
              { 4707, 10, -3 },
              { 52407, 10, -4 },
              { -11044, 10, -4 },
              { -22851, 10, -4 }
            },
            y {
              { 12072, 10, -4 },
              { -13371, 10, -4 },
              { 469, 10, -3 },
              { -17896, 10, -4 },
              { -279, 10, -4 },
              { 946, 10, -3 },
              { 19768, 10, -4 },
              { -1859, 10, -4 },
              { -4467, 10, -4 },
              { 10647, 10, -4 },
              { -22608, 10, -4 },
              { 3843, 10, -4 },
              { -8801, 10, -4 },
              { -33334, 10, -4 },
              { 17747, 10, -4 },
              { -5019, 10, -4 },
              { 1192, 10, -4 },
              { 11251, 10, -4 },
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              { 28756, 10, -4 }
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            z {
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              { 2367, 10, -4 },
              { -475, 10, -4 },
              { 2935, 10, -4 },
              { -1434, 10, -4 },
              { -9449, 10, -4 },
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              { 313, 10, -4 },
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              { 10561, 10, -4 },
              { -298, 10, -3 },
              { -16429, 10, -4 },
              { -9984, 10, -4 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036B62CF00000001"
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              {
                urn {
                  label "Energy",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 35937, 10, -3 }
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              {
                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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                  "14325111 11 18411981364799476666",
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                  "23402539 116 18270953678336574015",
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                  "6333449 129 18413105091168108884",
                  "81228 2 18051399957774959691"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { -19, 10, -2 },
                  { -1, 10, -1 }
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              },
              {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 431829, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1248, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            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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          "10 0.63",
          "11 0.6",
          "12 0.27",
          "13 0.36",
          "14 0.06",
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          "9 0.66"
        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 6 donor",
          "1 7 donor",
          "3 2 4 11 cation",
          "3 3 4 9 cation",
          "5 2 4 8 9 11 rings"
        }
      }
    },
    count {
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      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 3,
      covalent-unit 1,
      tautomers 22
    }
  }
}