PC-Compounds ::= {
  {
    id {
      id cid 440967
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10
      },
      aid2 {
        2,
        3,
        8,
        9,
        4,
        5,
        11,
        4,
        6,
        12,
        13,
        14,
        7,
        15,
        16,
        7,
        10,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 5,
        bottom 4,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 1,
        top 4,
        bottom 6,
        below 12,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
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          4,
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          6,
          7,
          8,
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          10,
          11,
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          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
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          25,
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        },
        conformers {
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              { -796, 10, -3 },
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              { -4594, 10, -4 },
              { 4211, 10, -4 },
              { 13712, 10, -4 },
              { 16974, 10, -4 },
              { -7821, 10, -4 },
              { -25194, 10, -4 },
              { 21628, 10, -4 },
              { -16495, 10, -4 },
              { -959, 10, -4 },
              { 2954, 10, -4 },
              { -13204, 10, -4 },
              { 2375, 10, -4 },
              { 5841, 10, -4 },
              { 2389, 10, -3 },
              { 22059, 10, -4 },
              { 2127, 10, -4 },
              { -14911, 10, -4 },
              { -8792, 10, -4 },
              { -25748, 10, -4 },
              { -32448, 10, -4 },
              { -28601, 10, -4 },
              { 18676, 10, -4 },
              { 31288, 10, -4 }
            },
            y {
              { 3259, 10, -4 },
              { -11903, 10, -4 },
              { 5574, 10, -4 },
              { -8001, 10, -4 },
              { -16347, 10, -4 },
              { 4529, 10, -4 },
              { -892, 10, -3 },
              { 8484, 10, -4 },
              { 8037, 10, -4 },
              { 15288, 10, -4 },
              { -18655, 10, -4 },
              { 14229, 10, -4 },
              { -14106, 10, -4 },
              { -7246, 10, -4 },
              { -15257, 10, -4 },
              { -27092, 10, -4 },
              { -8092, 10, -4 },
              { -14891, 10, -4 },
              { 635, 10, -3 },
              { 449, 10, -3 },
              { 19414, 10, -4 },
              { 18982, 10, -4 },
              { 428, 10, -3 },
              { 4714, 10, -4 },
              { 24844, 10, -4 },
              { 14746, 10, -4 }
            },
            z {
              { -1676, 10, -4 },
              { 178, 10, -4 },
              { 8728, 10, -4 },
              { 14902, 10, -4 },
              { -8102, 10, -4 },
              { 2262, 10, -4 },
              { -3698, 10, -4 },
              { -1561, 10, -3 },
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              { 1471, 10, -4 },
              { -1023, 10, -4 },
              { 15328, 10, -4 },
              { 19963, 10, -4 },
              { 21641, 10, -4 },
              { -18846, 10, -4 },
              { -6563, 10, -4 },
              { -12157, 10, -4 },
              { 3981, 10, -4 },
              { -19546, 10, -4 },
              { -22973, 10, -4 },
              { -15883, 10, -4 },
              { 1526, 10, -4 },
              { -5759, 10, -4 },
              { 11399, 10, -4 },
              { 567, 10, -3 },
              { -3436, 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 "0006BA8700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 383096, 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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                  "13024252 1 15359632718208809232",
                  "137420 1 8885986829500136751",
                  "15557651 10 17823988826721395789",
                  "16945 1 18269280058176750307",
                  "21040471 1 18200868586414559272",
                  "23211744 41 18114170913406425053",
                  "241688 4 17190674377072078338",
                  "29004967 10 17984703311861599179",
                  "369184 2 16445572000253118080",
                  "5084963 1 17677338186317280893",
                  "528886 8 18130216069331335936",
                  "68250623 7 18335126626930529707"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 2058, 10, -1 },
                  { 248, 10, -2 },
                  { 16, 10, -1 },
                  { 125, 10, -2 },
                  { 8, 10, -2 },
                  { 23, 10, -2 },
                  { -4, 10, -2 },
                  { -102, 10, -2 },
                  { 0, 10, 0 },
                  { -41, 10, -2 },
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                  { 24, 10, -2 },
                  { 4, 10, -2 },
                  { 31, 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 { 430464, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1196, 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 {
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            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "10 -0.3",
          "25 0.15",
          "26 0.15",
          "3 0.12",
          "6 -0.25",
          "7 0.14"
        }
      },
      {
        urn {
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          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 {
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          "7 1 2 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}