PC-Compounds ::= {
  {
    id {
      id cid 479307
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
        3,
        19,
        20,
        4,
        21,
        22,
        4,
        5,
        9,
        6,
        10,
        7,
        11,
        12,
        8,
        13,
        14,
        8,
        15,
        16,
        17,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 5,
        bottom 4,
        below 9,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 2,
        top 6,
        bottom 3,
        below 10,
        parity counterclockwise,
        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,
          19,
          20,
          21,
          22
        },
        conformers {
          {
            x {
              { -19401, 10, -4 },
              { 11969, 10, -4 },
              { -9958, 10, -4 },
              { 3805, 10, -4 },
              { -8821, 10, -4 },
              { 11313, 10, -4 },
              { -1269, 10, -4 },
              { 12362, 10, -4 },
              { -14224, 10, -4 },
              { 2465, 10, -4 },
              { -18789, 10, -4 },
              { -3638, 10, -4 },
              { 21373, 10, -4 },
              { 6105, 10, -4 },
              { -7239, 10, -4 },
              { 36, 10, -4 },
              { 1899, 10, -3 },
              { 16986, 10, -4 },
              { -20605, 10, -4 },
              { -28565, 10, -4 },
              { 7302, 10, -4 },
              { 20852, 10, -4 }
            },
            y {
              { -4781, 10, -4 },
              { -15513, 10, -4 },
              { -6247, 10, -4 },
              { -11134, 10, -4 },
              { 7063, 10, -4 },
              { -167, 10, -4 },
              { 17843, 10, -4 },
              { 12936, 10, -4 },
              { -13757, 10, -4 },
              { -19811, 10, -4 },
              { 10805, 10, -4 },
              { 5311, 10, -4 },
              { -3607, 10, -4 },
              { 1759, 10, -4 },
              { 21002, 10, -4 },
              { 267, 10, -2 },
              { 11586, 10, -4 },
              { 20602, 10, -4 },
              { -13766, 10, -4 },
              { -2146, 10, -4 },
              { -23199, 10, -4 },
              { -19197, 10, -4 }
            },
            z {
              { 8631, 10, -4 },
              { -8861, 10, -4 },
              { -2513, 10, -4 },
              { 2529, 10, -4 },
              { -10146, 10, -4 },
              { 10266, 10, -4 },
              { -2353, 10, -4 },
              { 2446, 10, -4 },
              { -9288, 10, -4 },
              { 9111, 10, -4 },
              { -12802, 10, -4 },
              { -19661, 10, -4 },
              { 1298, 10, -3 },
              { 19732, 10, -4 },
              { 6288, 10, -4 },
              { -8675, 10, -4 },
              { -6186, 10, -4 },
              { 8771, 10, -4 },
              { 13289, 10, -4 },
              { 5032, 10, -4 },
              { -13657, 10, -4 },
              { -5487, 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 "0007504B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -43614, 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 { 25371, 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 {
                  "12423570 1 12146752809766890026",
                  "137420 1 13047356225700190679",
                  "16714656 1 18046904059293001980",
                  "18185500 45 16174522828819534892",
                  "21040471 1 17618508017862131793",
                  "29004967 10 18339928116873047426",
                  "5084963 1 17905590452292464610",
                  "5943 1 17112950419563410002"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 15467, 10, -2 },
                  { 18, 10, -1 },
                  { 175, 10, -2 },
                  { 105, 10, -2 },
                  { 47, 10, -2 },
                  { 16, 10, -2 },
                  { 0, 10, 0 },
                  { -22, 10, -2 },
                  { -19, 10, -2 },
                  { -26, 10, -2 },
                  { 17, 10, -2 },
                  { -18, 10, -2 },
                  { 4, 10, -2 },
                  { -45, 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 { 296223, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 934, 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,
              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 -0.99",
          "19 0.36",
          "2 -0.99",
          "20 0.36",
          "21 0.36",
          "22 0.36",
          "3 0.27",
          "4 0.27"
        }
      },
      {
        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 { 12, 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 {
          "5",
          "1 1 cation",
          "1 1 donor",
          "1 2 cation",
          "1 2 donor",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}