PC-Compounds ::= {
  {
    id {
      id cid 68805780
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
        6,
        7,
        9,
        18,
        9,
        5,
        6,
        14,
        7,
        9,
        10,
        8,
        11,
        12,
        13,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 7,
        bottom 9,
        below 10,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 4,
        bottom 8,
        below 11,
        parity clockwise,
        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,
          18
        },
        conformers {
          {
            x {
              { -17724, 10, -4 },
              { 27527, 10, -4 },
              { 20049, 10, -4 },
              { -5098, 10, -4 },
              { 4618, 10, -4 },
              { -18362, 10, -4 },
              { 208, 10, -4 },
              { -29177, 10, -4 },
              { 17959, 10, -4 },
              { 5165, 10, -4 },
              { -20597, 10, -4 },
              { 2519, 10, -4 },
              { 4708, 10, -4 },
              { -3566, 10, -4 },
              { -27361, 10, -4 },
              { -29573, 10, -4 },
              { -39064, 10, -4 },
              { 36373, 10, -4 }
            },
            y {
              { -14669, 10, -4 },
              { -6671, 10, -4 },
              { 13925, 10, -4 },
              { 8462, 10, -4 },
              { -2375, 10, -4 },
              { 2458, 10, -4 },
              { -14287, 10, -4 },
              { 10387, 10, -4 },
              { 2768, 10, -4 },
              { -4877, 10, -4 },
              { 2062, 10, -4 },
              { -13022, 10, -4 },
              { -23635, 10, -4 },
              { 16003, 10, -4 },
              { 10935, 10, -4 },
              { 2066, 10, -3 },
              { 5938, 10, -4 },
              { -3489, 10, -4 }
            },
            z {
              { -1748, 10, -4 },
              { 1814, 10, -4 },
              { -447, 10, -3 },
              { 2346, 10, -4 },
              { 4378, 10, -4 },
              { 4414, 10, -4 },
              { -4003, 10, -4 },
              { -2787, 10, -4 },
              { 57, 10, -4 },
              { 15057, 10, -4 },
              { 15136, 10, -4 },
              { -14634, 10, -4 },
              { -533, 10, -4 },
              { 9027, 10, -4 },
              { -13585, 10, -4 },
              { 1013, 10, -4 },
              { -1204, 10, -4 },
              { -987, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0419E49400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 76685, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30502, 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 {
                  "12897270 3 18413671309618029197",
                  "12932764 1 18270127940539666456",
                  "14325111 11 18410856572614472721",
                  "14390081 3 18410291436623132417",
                  "16714656 1 18198910386365382087",
                  "20653085 51 18334304170747255169",
                  "21040471 1 18342736308330425531",
                  "23235685 24 18342170012750467873",
                  "23552423 10 18335420209536040058",
                  "3248919 1 17418102013426055856",
                  "5084963 1 18412544327215891315"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 17235, 10, -2 },
                  { 385, 10, -2 },
                  { 156, 10, -2 },
                  { 7, 10, -1 },
                  { 31, 10, -2 },
                  { 27, 10, -2 },
                  { 0, 10, 0 },
                  { -89, 10, -2 },
                  { 22, 10, -2 },
                  { -41, 10, -2 },
                  { 22, 10, -2 },
                  { -7, 10, -2 },
                  { 1, 10, -2 },
                  { -13, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 326698, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1082, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              5,
              4,
              3,
              6,
              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 {
          "10",
          "1 -0.46",
          "14 0.36",
          "18 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.9",
          "5 0.33",
          "6 0.5",
          "7 0.23",
          "9 0.66"
        }
      },
      {
        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 { 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 9 anion",
          "5 1 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}