PC-Compounds ::= {
  {
    id {
      id cid 82227
    },
    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,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10
      },
      aid2 {
        2,
        3,
        7,
        8,
        4,
        5,
        11,
        4,
        6,
        12,
        13,
        14,
        9,
        15,
        16,
        9,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 4,
        bottom 5,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 1,
        top 6,
        bottom 4,
        below 12,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26
        },
        conformers {
          {
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              { 8716, 10, -4 },
              { -975, 10, -4 },
              { 4542, 10, -4 },
              { -3016, 10, -4 },
              { -14176, 10, -4 },
              { 9571, 10, -4 },
              { 24387, 10, -4 },
              { -14911, 10, -4 },
              { -2527, 10, -3 },
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              { -823, 10, -4 },
              { 12592, 10, -4 },
              { -2903, 10, -4 },
              { -573, 10, -3 },
              { -198, 10, -4 },
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              { 426, 10, -4 },
              { 17868, 10, -4 },
              { 26704, 10, -4 },
              { 24591, 10, -4 },
              { 32717, 10, -4 },
              { -24036, 10, -4 },
              { -34296, 10, -4 },
              { -22275, 10, -4 },
              { -27841, 10, -4 }
            },
            y {
              { -3454, 10, -4 },
              { 11256, 10, -4 },
              { -6846, 10, -4 },
              { 4781, 10, -4 },
              { 1805, 10, -3 },
              { -3422, 10, -4 },
              { -6355, 10, -4 },
              { -9381, 10, -4 },
              { 8736, 10, -4 },
              { -13365, 10, -4 },
              { 17643, 10, -4 },
              { -1675, 10, -3 },
              { 2241, 10, -4 },
              { 10344, 10, -4 },
              { 27322, 10, -4 },
              { 20672, 10, -4 },
              { -17165, 10, -4 },
              { -262, 10, -3 },
              { -1973, 10, -4 },
              { -7961, 10, -4 },
              { -20199, 10, -4 },
              { -498, 10, -3 },
              { 12105, 10, -4 },
              { -9631, 10, -4 },
              { -22627, 10, -4 },
              { -1571, 10, -3 }
            },
            z {
              { 2343, 10, -4 },
              { -2354, 10, -4 },
              { -7012, 10, -4 },
              { -15953, 10, -4 },
              { 4927, 10, -4 },
              { -714, 10, -4 },
              { 17136, 10, -4 },
              { -2217, 10, -4 },
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              { -1176, 10, -4 },
              { -2815, 10, -4 },
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              { -22909, 10, -4 },
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              { 18978, 10, -4 },
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              { 22812, 10, -4 },
              { -12797, 10, -4 },
              { -435, 10, -4 },
              { 3393, 10, -4 },
              { 9828, 10, -4 },
              { 377, 10, -3 },
              { 383, 10, -3 },
              { -11554, 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 "0001413300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 331177, 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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                  "137420 1 13897718458624371956",
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                  "16945 1 18126294038493647620",
                  "18185500 45 18113901502966319347",
                  "20653091 64 18188489206577715355",
                  "21040471 1 17695365684619713221",
                  "21922407 69 18042677308814533896",
                  "29004967 10 18341609360367238090",
                  "369184 2 17314232159726281570",
                  "5084963 1 17822580528535957447",
                  "68250623 7 18341348737683602828"
                }
              },
              {
                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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                  { 26, 10, -1 },
                  { 155, 10, -2 },
                  { 128, 10, -2 },
                  { 48, 10, -2 },
                  { 42, 10, -2 },
                  { -9, 10, -2 },
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                  { -3, 10, -2 },
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                  { -37, 10, -2 },
                  { -4, 10, -2 },
                  { -26, 10, -2 }
                }
              },
              {
                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 { 431055, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1193, 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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          "3 0.12",
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          "6 -0.25",
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      },
      {
        urn {
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          software "OEChem",
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          release "2012.01.18"
        },
        value fval { 6, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "7 1 2 3 4 5 6 9 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
    }
  }
}