PC-Compounds ::= {
  {
    id {
      id cid 637986
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        20,
        21,
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      },
      element {
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
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        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
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        6,
        6,
        6,
        7,
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        8,
        8,
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      },
      aid2 {
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        3,
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        4,
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        5,
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        11,
        5,
        12,
        13,
        14,
        15,
        8,
        16,
        17,
        8,
        18,
        19,
        20,
        21,
        22,
        23,
        24
      },
      order {
        single,
        single,
        single,
        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 2,
        above 1,
        top 4,
        bottom 6,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 1,
        top 7,
        bottom 5,
        below 11,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
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              { 2653, 10, -4 },
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              { -12192, 10, -4 },
              { -12189, 10, -4 },
              { -20194, 10, -4 },
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              { 7757, 10, -4 },
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              { -3664, 10, -4 },
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              { 13844, 10, -4 },
              { -16801, 10, -4 },
              { -12848, 10, -4 },
              { -12844, 10, -4 },
              { -16798, 10, -4 },
              { -29603, 10, -4 },
              { -22987, 10, -4 },
              { 26184, 10, -4 },
              { 26182, 10, -4 },
              { 2751, 10, -3 }
            },
            y {
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              { 11514, 10, -4 },
              { -7658, 10, -4 },
              { 7646, 10, -4 },
              { -12722, 10, -4 },
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              { 2, 10, -4 },
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              { 20912, 10, -4 },
              { -11313, 10, -4 },
              { -11734, 10, -4 },
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              { -21231, 10, -4 },
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              { 21234, 10, -4 },
              { 4, 10, -4 },
              { 0, 10, 0 },
              { 8789, 10, -4 },
              { -8782, 10, -4 },
              { -4, 10, -4 }
            },
            z {
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              { -554, 10, -4 },
              { 14182, 10, -4 },
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              { -4562, 10, -4 },
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              { -712, 10, -3 },
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              { -14125, 10, -4 },
              { -14133, 10, -4 },
              { 1199, 10, -4 }
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            data {
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                  name "ID",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0009BC2200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 144094, 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"
                },
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                  "137420 1 14756810169401270258",
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                  "5943 1 11204097502261599552"
                }
              },
              {
                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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                  { 141, 10, -2 },
                  { 126, 10, -2 },
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                  { 47, 10, -2 },
                  { 0, 10, 0 },
                  { -73, 10, -2 },
                  { -3, 10, -1 },
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                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 369403, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1054, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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              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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          "3 0.27",
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        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 12, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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        }
      }
    },
    count {
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      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
    }
  }
}