PC-Compounds ::= {
  {
    id {
      id cid 10045
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        20,
        21
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
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        21,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      order {
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        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 2,
        bottom 7,
        below 8,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
            x {
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              { 631, 10, -3 },
              { -8631, 10, -4 },
              { 13951, 10, -4 },
              { 705, 10, -3 },
              { 13389, 10, -4 },
              { -17371, 10, -4 },
              { -8924, 10, -4 },
              { 13527, 10, -4 },
              { 24514, 10, -4 },
              { 9779, 10, -4 },
              { 1972, 10, -4 },
              { 17474, 10, -4 },
              { 2584, 10, -4 },
              { 24036, 10, -4 },
              { 9088, 10, -4 },
              { 12639, 10, -4 },
              { -27499, 10, -4 },
              { -13492, 10, -4 },
              { -18498, 10, -4 },
              { -23724, 10, -4 }
            },
            y {
              { 12488, 10, -4 },
              { -283, 10, -4 },
              { 406, 10, -4 },
              { 12148, 10, -4 },
              { -607, 10, -4 },
              { -12871, 10, -4 },
              { -11281, 10, -4 },
              { 807, 10, -4 },
              { 12917, 10, -4 },
              { 11735, 10, -4 },
              { 21377, 10, -4 },
              { 8002, 10, -4 },
              { -354, 10, -4 },
              { -9711, 10, -4 },
              { -12837, 10, -4 },
              { -22051, 10, -4 },
              { -1341, 10, -3 },
              { -10143, 10, -4 },
              { -20902, 10, -4 },
              { -11531, 10, -4 },
              { 12835, 10, -4 }
            },
            z {
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              { -165, 10, -4 },
              { -4542, 10, -4 },
              { -5088, 10, -4 },
              { 15252, 10, -4 },
              { -552, 10, -3 },
              { -44, 10, -4 },
              { -15507, 10, -4 },
              { -1601, 10, -3 },
              { -2193, 10, -4 },
              { -914, 10, -4 },
              { 19734, 10, -4 },
              { 18647, 10, -4 },
              { 19381, 10, -4 },
              { -2912, 10, -4 },
              { -1388, 10, -4 },
              { -16436, 10, -4 },
              { -4081, 10, -4 },
              { -3478, 10, -4 },
              { 10839, 10, -4 },
              { -3493, 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 "0000273D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 169742, 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 { 15223, 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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                  "16714656 1 17836371818847236324",
                  "20096714 4 18261396602644655629",
                  "21040471 1 18123180213016159885",
                  "24536 1 18338781364984131869",
                  "29004967 10 18121233231305379099",
                  "5943 1 17268673869490754738"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13819, 10, -2 },
                  { 209, 10, -2 },
                  { 141, 10, -2 },
                  { 106, 10, -2 },
                  { 62, 10, -2 },
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                  { -32, 10, -2 },
                  { -6, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 247939, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 909, 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 {
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              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 {
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          "1 -0.68",
          "21 0.4",
          "3 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 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 {
          "3",
          "1 1 acceptor",
          "1 1 donor",
          "4 2 4 5 6 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}