PC-Compounds ::= {
  {
    id {
      id cid 549337
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
        8,
        3,
        6,
        8,
        4,
        5,
        9,
        7,
        10,
        11,
        8,
        12,
        13,
        7,
        14,
        15,
        16,
        17
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 2,
        top 4,
        bottom 5,
        below 9,
        parity any,
        type tetrahedral
      }
    },
    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 {
              { -22349, 10, -4 },
              { -1332, 10, -4 },
              { 3614, 10, -4 },
              { 15428, 10, -4 },
              { -10608, 10, -4 },
              { 8084, 10, -4 },
              { 20672, 10, -4 },
              { -13509, 10, -4 },
              { 6347, 10, -4 },
              { 23082, 10, -4 },
              { 12158, 10, -4 },
              { -11223, 10, -4 },
              { -16575, 10, -4 },
              { 4317, 10, -4 },
              { 9546, 10, -4 },
              { 26897, 10, -4 },
              { 26707, 10, -4 }
            },
            y {
              { 8416, 10, -4 },
              { 3653, 10, -4 },
              { -10251, 10, -4 },
              { -8414, 10, -4 },
              { -13965, 10, -4 },
              { 13794, 10, -4 },
              { 5605, 10, -4 },
              { 1162, 10, -4 },
              { -14335, 10, -4 },
              { -161, 10, -2 },
              { -8621, 10, -4 },
              { -18379, 10, -4 },
              { -19763, 10, -4 },
              { 1865, 10, -3 },
              { 2117, 10, -3 },
              { 9955, 10, -4 },
              { 4964, 10, -4 }
            },
            z {
              { 3977, 10, -4 },
              { -5597, 10, -4 },
              { -4356, 10, -4 },
              { 5156, 10, -4 },
              { 452, 10, -4 },
              { -1217, 10, -4 },
              { 1569, 10, -4 },
              { 15, 10, -4 },
              { -14152, 10, -4 },
              { 3755, 10, -4 },
              { 15619, 10, -4 },
              { 10425, 10, -4 },
              { -664, 10, -3 },
              { 784, 10, -3 },
              { -9144, 10, -4 },
              { 9436, 10, -4 },
              { -7572, 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 "000861D900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 222564, 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 {
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                  "18185500 45 18120928662226064814",
                  "20096714 4 18412545443970613632",
                  "21040471 1 18412267233074095972",
                  "23552423 10 18188491388627057414",
                  "24536 1 18269260408669703150",
                  "29004967 10 15719391724441996064",
                  "5084963 1 18340766047775477065"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 15379, 10, -2 },
                  { 246, 10, -2 },
                  { 146, 10, -2 },
                  { 71, 10, -2 },
                  { 1, 10, -1 },
                  { 8, 10, -2 },
                  { 0, 10, 0 },
                  { -43, 10, -2 },
                  { 41, 10, -2 },
                  { 5, 10, -2 },
                  { 1, 10, -2 },
                  { -3, 10, -2 },
                  { 4, 10, -2 },
                  { -16, 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 { 319896, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 893, 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 "2010.07.16"
            },
            value ivec {
              1,
              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 {
          "6",
          "1 -0.57",
          "2 -0.59",
          "3 0.22",
          "5 0.05",
          "6 0.3",
          "8 0.58"
        }
      },
      {
        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 { 8, 10, -1 }
      },
      {
        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",
          "7 2 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}