PC-Compounds ::= {
  {
    id {
      id cid 204
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
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        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
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        10,
        11,
        8,
        10,
        13,
        8,
        11,
        14,
        9,
        10,
        15,
        11,
        16,
        17,
        9,
        12
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 5,
        bottom 9,
        below 12,
        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
        },
        conformers {
          {
            x {
              { 265, 10, -4 },
              { -34262, 10, -4 },
              { 277, 10, -2 },
              { -11874, 10, -4 },
              { 10614, 10, -4 },
              { -19378, 10, -4 },
              { 32651, 10, -4 },
              { -389, 10, -4 },
              { -6093, 10, -4 },
              { -23167, 10, -4 },
              { 23933, 10, -4 },
              { 2518, 10, -4 },
              { -11851, 10, -4 },
              { 8597, 10, -4 },
              { -2555, 10, -3 },
              { 29351, 10, -4 },
              { 4265, 10, -3 }
            },
            y {
              { -20993, 10, -4 },
              { 9195, 10, -4 },
              { -4036, 10, -4 },
              { 10662, 10, -4 },
              { 6471, 10, -4 },
              { -8619, 10, -4 },
              { 8679, 10, -4 },
              { 2034, 10, -4 },
              { -10745, 10, -4 },
              { 4261, 10, -4 },
              { 3091, 10, -4 },
              { 411, 10, -4 },
              { 20303, 10, -4 },
              { 12189, 10, -4 },
              { -15576, 10, -4 },
              { 1454, 10, -3 },
              { 7077, 10, -4 }
            },
            z {
              { -2487, 10, -4 },
              { -1674, 10, -4 },
              { 9314, 10, -4 },
              { 4956, 10, -4 },
              { -2505, 10, -4 },
              { -3284, 10, -4 },
              { -9147, 10, -4 },
              { 5448, 10, -4 },
              { -456, 10, -4 },
              { -192, 10, -4 },
              { 26, 10, -4 },
              { 15868, 10, -4 },
              { 8129, 10, -4 },
              { -10647, 10, -4 },
              { -7311, 10, -4 },
              { -16741, 10, -4 },
              { -8544, 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 "000000CC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 189298, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40747, 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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                  "14325111 11 18409448089618781561",
                  "14993402 34 18334013916794166276",
                  "15310529 11 17458340866300926840",
                  "15775835 57 18187087269107194460",
                  "16945 1 17917713500091517681",
                  "20645476 183 18187375375608479238",
                  "20653085 51 18261122901585117876",
                  "21040471 1 18413668019462129379",
                  "23235685 24 18411979148301043733",
                  "23552423 10 17974285731272506492",
                  "2748010 2 18055340594885675761",
                  "369184 2 17632573876842579562",
                  "528862 383 18116985594443746059"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 18884, 10, -2 },
                  { 472, 10, -2 },
                  { 139, 10, -2 },
                  { 76, 10, -2 },
                  { 106, 10, -2 },
                  { 67, 10, -2 },
                  { -3, 10, -2 },
                  { -165, 10, -2 },
                  { 54, 10, -2 },
                  { -31, 10, -2 },
                  { 12, 10, -2 },
                  { 37, 10, -2 },
                  { -4, 10, -2 },
                  { -35, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 388604, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1085, 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 "2010.05.05"
            },
            value ivec {
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              3,
              2,
              5,
              4
            }
          }
        }
      }
    },
    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 0.69",
          "11 0.69",
          "13 0.37",
          "14 0.37",
          "15 0.37",
          "16 0.37",
          "17 0.37",
          "2 -0.57",
          "3 -0.57",
          "4 -0.73",
          "5 -0.73",
          "6 -0.49",
          "7 -0.8",
          "8 0.66",
          "9 0.57"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 26, 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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          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "1 7 donor",
          "5 4 6 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 15
    }
  }
}