PC-Compounds ::= {
  {
    id {
      id cid 167693
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        si,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value 1
        },
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7
      },
      aid2 {
        4,
        5,
        6,
        7,
        3,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 2,
        ltop -1,
        lbottom 3,
        right 7,
        rtop 1,
        rbottom 17,
        parity any,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17
        },
        conformers {
          {
            x {
              { -9204, 10, -4 },
              { 18279, 10, -4 },
              { 28216, 10, -4 },
              { -10097, 10, -4 },
              { -23811, 10, -4 },
              { -10132, 10, -4 },
              { 6749, 10, -4 },
              { -1793, 10, -4 },
              { -9601, 10, -4 },
              { -1946, 10, -3 },
              { -33243, 10, -4 },
              { -23592, 10, -4 },
              { -2361, 10, -3 },
              { -1825, 10, -4 },
              { -19493, 10, -4 },
              { -9661, 10, -4 },
              { 6514, 10, -4 }
            },
            y {
              { 117, 10, -4 },
              { -3194, 10, -4 },
              { 2411, 10, -4 },
              { 10937, 10, -4 },
              { -11673, 10, -4 },
              { 1099, 10, -3 },
              { -959, 10, -3 },
              { 18058, 10, -4 },
              { 4841, 10, -4 },
              { 16595, 10, -4 },
              { -6131, 10, -4 },
              { -18094, 10, -4 },
              { -18065, 10, -4 },
              { 18107, 10, -4 },
              { 16652, 10, -4 },
              { 4924, 10, -4 },
              { -20586, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { 11, 10, -4 },
              { -6, 10, -4 },
              { -15308, 10, -4 },
              { 4, 10, -4 },
              { 1527, 10, -3 },
              { 3, 10, -3 },
              { -15505, 10, -4 },
              { -2438, 10, -3 },
              { -15492, 10, -4 },
              { -14, 10, -4 },
              { -8851, 10, -4 },
              { 8881, 10, -4 },
              { 15463, 10, -4 },
              { 1541, 10, -3 },
              { 24362, 10, -4 },
              { 72, 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 "00028F0D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2181, 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"
                },
                value slist {
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                  "14128692 85 18048040958600598783",
                  "23552449 1 17967523554293982276",
                  "24536 1 17914887643491751154",
                  "29004967 10 17676496080943931827",
                  "5084963 1 18334858316313131778",
                  "5943 1 9059139020602172421"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 309, 10, -2 },
                  { 133, 10, -2 },
                  { 131, 10, -2 },
                  { 225, 10, -2 },
                  { 1, 10, -2 },
                  { -1, 10, -2 },
                  { -56, 10, -2 },
                  { 0, 10, 0 },
                  { -59, 10, -2 },
                  { 0, 10, 0 },
                  { -58, 10, -2 },
                  { 69, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 255794, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1034, 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
            }
          }
        }
      }
    },
    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",
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          "17 0.06",
          "2 0.36",
          "3 -0.37",
          "4 -0.08",
          "5 -0.08",
          "6 -0.08",
          "7 -0.24"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 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",
          "1 2 acceptor"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}