PC-Compounds ::= {
  {
    id {
      id cid 3454639
    },
    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 {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17
      },
      aid2 {
        8,
        10,
        11,
        12,
        12,
        13,
        13,
        9,
        11,
        12,
        14,
        15,
        16,
        11,
        13,
        14,
        18,
        13,
        17,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 9,
        bottom 11,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 11,
        bottom 13,
        below 14,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 8,
        bottom 10,
        below 18,
        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,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26
        },
        conformers {
          {
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              { -9118, 10, -4 },
              { -15319, 10, -4 },
              { -1686, 10, -4 },
              { -20524, 10, -4 },
              { -9836, 10, -4 },
              { -30028, 10, -4 },
              { 4265, 10, -4 },
              { 17245, 10, -4 },
              { -3279, 10, -4 },
              { -12, 10, -2 },
              { -7622, 10, -4 },
              { -12338, 10, -4 },
              { 1122, 10, -3 },
              { 22342, 10, -4 },
              { 29621, 10, -4 },
              { 1777, 10, -3 },
              { 6354, 10, -4 },
              { 17148, 10, -4 },
              { 32659, 10, -4 },
              { 2314, 10, -3 },
              { 37461, 10, -4 },
              { 27294, 10, -4 },
              { 34044, 10, -4 },
              { 2806, 10, -3 },
              { 13071, 10, -4 }
            },
            y {
              { 25567, 10, -4 },
              { -26801, 10, -4 },
              { 3825, 10, -4 },
              { 16898, 10, -4 },
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              { -12783, 10, -4 },
              { -7177, 10, -4 },
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              { 6059, 10, -4 },
              { 2419, 10, -4 },
              { -23266, 10, -4 },
              { -3405, 10, -4 },
              { 1281, 10, -4 },
              { 2486, 10, -4 },
              { 16931, 10, -4 },
              { -4538, 10, -4 },
              { -11, 10, -3 },
              { 12444, 10, -4 },
              { -22678, 10, -4 },
              { -33024, 10, -4 }
            },
            z {
              { -1181, 10, -3 },
              { -11245, 10, -4 },
              { -2504, 10, -3 },
              { 22033, 10, -4 },
              { 223, 10, -3 },
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              { 3358, 10, -4 },
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              { -6, 10, -3 },
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              { 594, 10, -4 },
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              { -916, 10, -3 },
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              { -22665, 10, -4 },
              { 22348, 10, -4 },
              { 15399, 10, -4 },
              { 14974, 10, -4 },
              { -5939, 10, -4 },
              { -19549, 10, -4 },
              { -9155, 10, -4 },
              { 8173, 10, -4 },
              { 5132, 10, -4 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0034B6AF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1058694, 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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                  "12423570 1 13145291465842529980",
                  "13024252 1 13695865973812252284",
                  "141345 1 14939517077382420138",
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                  "19010151 120 17844829129297285435",
                  "20511035 2 18265346009809590866",
                  "21501502 16 18191313675618591779",
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                  "241688 4 17972886860334372906",
                  "2748010 2 18266466407773591678",
                  "5084963 1 17916046670486460176",
                  "54276843 12 18198085718347920492"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 309, 10, -2 },
                  { 273, 10, -2 },
                  { 218, 10, -2 },
                  { 4, 10, -1 },
                  { 12, 10, -2 },
                  { -14, 10, -2 },
                  { 1, 10, -1 },
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                  { -57, 10, -2 },
                  { -32, 10, -2 },
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              },
              {
                urn {
                  label "Shape",
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                  software "PubChem",
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                },
                value fval { 702611, 10, -3 }
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2194, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
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            }
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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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          "11 0.29",
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          "13 0.58",
          "14 -0.28",
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      },
      {
        urn {
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          software "OEChem",
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          release "2012.01.18"
        },
        value fval { 8, 10, -1 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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        }
      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}