PC-Compounds ::= {
  {
    id {
      id cid 5351637
    },
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        2,
        3,
        4,
        5,
        6,
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        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        4,
        5,
        10,
        10,
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        13,
        13,
        14,
        15,
        15,
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        20,
        21,
        22,
        22,
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        24,
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        26,
        27,
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        28,
        29,
        29,
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      aid2 {
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        15,
        5,
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        18,
        19,
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        11,
        14,
        22,
        34,
        13,
        14,
        20,
        16,
        17,
        19,
        16,
        19,
        30,
        18,
        31,
        21,
        21,
        32,
        33,
        23,
        26,
        25,
        28,
        25,
        27,
        29,
        35,
        27,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
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      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
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        double,
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        single,
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        single,
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        single,
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        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop -1,
        lbottom 11,
        right 14,
        rtop 19,
        rbottom 12,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          18,
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          25,
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          27,
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          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
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              { -17348, 10, -4 }
            },
            data {
              {
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                },
                value sval "0051A8D500000001"
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              {
                urn {
                  label "Energy",
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                  source "openeye.com",
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                },
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              {
                urn {
                  label "Feature",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 71198, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
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                }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              },
              {
                urn {
                  label "Shape",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1186765, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3072, 10, -1 }
              }
            }
          }
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        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              6,
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              8,
              7
            }
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        }
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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"
        },
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          "26 -0.15",
          "27 -0.15",
          "28 0.14",
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          "3 -0.57",
          "30 0.15",
          "31 0.15",
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          "33 0.15",
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          "45 0.5",
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          "7 -0.65",
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        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 4, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 11 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 1 4 6 7 anion",
          "4 2 5 8 9 anion",
          "6 12 13 14 15 16 19 rings",
          "6 12 13 17 18 20 21 rings",
          "6 22 23 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}