PC-Compounds ::= {
  {
    id {
      id cid 249
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
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        6,
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      },
      aid2 {
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        3,
        4,
        5,
        6,
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        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { 26112, 10, -4 },
              { -8454, 10, -4 },
              { 4, 10, -1 },
              { -10885, 10, -4 },
              { -2045, 10, -3 },
              { -6485, 10, -4 },
              { 16162, 10, -4 },
              { 5418, 10, -4 },
              { 2355, 10, -4 },
              { -10928, 10, -4 },
              { -20626, 10, -4 },
              { -3141, 10, -4 },
              { -18497, 10, -4 },
              { -29297, 10, -4 },
              { -21749, 10, -4 },
              { -4232, 10, -4 },
              { 1693, 10, -4 },
              { -15767, 10, -4 },
              { 16129, 10, -4 }
            },
            y {
              { 2983, 10, -4 },
              { 241, 10, -4 },
              { -1898, 10, -4 },
              { -12052, 10, -4 },
              { 2509, 10, -4 },
              { 12405, 10, -4 },
              { -4189, 10, -4 },
              { 7018, 10, -4 },
              { -10607, 10, -4 },
              { -20903, 10, -4 },
              { -10909, 10, -4 },
              { -12779, 10, -4 },
              { 11327, 10, -4 },
              { 4105, 10, -4 },
              { -6355, 10, -4 },
              { 21039, 10, -4 },
              { 1051, 10, -3 },
              { 14105, 10, -4 },
              { -13346, 10, -4 }
            },
            z {
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 8481, 10, -4 },
              { -8637, 10, -4 },
              { 9087, 10, -4 },
              { -8931, 10, -4 },
              { 0, 10, 0 },
              { 14686, 10, -4 },
              { 14912, 10, -4 },
              { -2207, 10, -4 },
              { -13501, 10, -4 },
              { -16314, 10, -4 },
              { 15261, 10, -4 },
              { 2851, 10, -4 },
              { 15366, 10, -4 },
              { -2599, 10, -4 },
              { -15939, 10, -4 },
              { -14476, 10, -4 },
              { -6138, 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 "000000F900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 205377, 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"
                },
                value slist {
                  "16714656 1 18411982451009471191",
                  "20096714 4 17461709602493325244",
                  "21040471 1 17417532401973194259",
                  "24536 1 17130963478217104210",
                  "29004967 10 17676497154406038169",
                  "5943 1 14421275221331048973"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13321, 10, -2 },
                  { 274, 10, -2 },
                  { 11, 10, -1 },
                  { 107, 10, -2 },
                  { 144, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 14, 10, -2 },
                  { 4, 10, -1 },
                  { -33, 10, -2 },
                  { -4, 10, -1 },
                  { -41, 10, -2 },
                  { 2, 10, -2 },
                  { -13, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 234767, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 898, 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 "2010.05.05"
            },
            value ivec {
              1,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 -0.57",
          "19 0.06",
          "2 -1.01",
          "3 0.56",
          "4 0.5",
          "5 0.5",
          "6 0.5",
          "7 0.45"
        }
      },
      {
        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 {
          "2",
          "1 1 acceptor",
          "1 2 cation"
        }
      }
    },
    count {
      heavy-atom 7,
      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 2
    }
  }
}