PC-Compounds ::= {
  {
    id {
      id cid 247
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        8,
        8,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      order {
        single,
        double,
        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 {
              { 16647, 10, -4 },
              { 2262, 10, -3 },
              { -10834, 10, -4 },
              { 1619, 10, -4 },
              { -10382, 10, -4 },
              { -23212, 10, -4 },
              { -11363, 10, -4 },
              { 14905, 10, -4 },
              { 791, 10, -4 },
              { 1264, 10, -4 },
              { -9745, 10, -4 },
              { -19562, 10, -4 },
              { -1682, 10, -4 },
              { -23458, 10, -4 },
              { -32062, 10, -4 },
              { -22591, 10, -4 },
              { -9357, 10, -4 },
              { -4275, 10, -4 },
              { -21438, 10, -4 }
            },
            y {
              { 12167, 10, -4 },
              { -9886, 10, -4 },
              { -428, 10, -4 },
              { -4053, 10, -4 },
              { -7338, 10, -4 },
              { -497, 10, -3 },
              { 14649, 10, -4 },
              { -141, 10, -4 },
              { 855, 10, -4 },
              { -14889, 10, -4 },
              { -18137, 10, -4 },
              { -485, 10, -3 },
              { -3778, 10, -4 },
              { 231, 10, -4 },
              { -2465, 10, -4 },
              { -1579, 10, -3 },
              { 19597, 10, -4 },
              { 17647, 10, -4 },
              { 17231, 10, -4 }
            },
            z {
              { -588, 10, -4 },
              { -737, 10, -4 },
              { -52, 10, -4 },
              { 7909, 10, -4 },
              { -13605, 10, -4 },
              { 7548, 10, -4 },
              { -2061, 10, -4 },
              { 1585, 10, -4 },
              { 17688, 10, -4 },
              { 9618, 10, -4 },
              { -11971, 10, -4 },
              { -19018, 10, -4 },
              { -19193, 10, -4 },
              { 1717, 10, -3 },
              { 1624, 10, -4 },
              { 9049, 10, -4 },
              { 7486, 10, -4 },
              { -9811, 10, -4 },
              { -5495, 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 "000000F700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 217916, 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 { 20352, 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 {
                  "15310529 11 18410301293688893998",
                  "16714656 1 18202847664489802597",
                  "18185500 45 17913757586008846662",
                  "20096714 4 18261950726440231616",
                  "21040471 1 17755289072470229993",
                  "24536 1 18115009870869426576",
                  "29004967 10 18261959672930774017",
                  "5084963 1 18202281368698958979"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14792, 10, -2 },
                  { 287, 10, -2 },
                  { 126, 10, -2 },
                  { 101, 10, -2 },
                  { 54, 10, -2 },
                  { 45, 10, -2 },
                  { -22, 10, -2 },
                  { -38, 10, -2 },
                  { 31, 10, -2 },
                  { 2, 10, -2 },
                  { -14, 10, -2 },
                  { -43, 10, -2 },
                  { -25, 10, -2 },
                  { 2, 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 { 269236, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 97, 10, 0 }
              }
            }
          }
        },
        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,
              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 -0.9",
          "2 -0.9",
          "3 -1.01",
          "4 0.4",
          "5 0.5",
          "6 0.5",
          "7 0.5",
          "8 0.91"
        }
      },
      {
        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 {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "3 1 2 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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 1
    }
  }
}