PC-Compounds ::= {
  {
    id {
      id cid 131278
    },
    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,
        27,
        28,
        29,
        30,
        31
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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 {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        3,
        4,
        5,
        13,
        12,
        31,
        7,
        9,
        12,
        13,
        8,
        14,
        15,
        10,
        11,
        16,
        10,
        17,
        18,
        19,
        20,
        12,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30
      },
      order {
        single,
        double,
        double,
        single,
        double,
        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,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 12,
        bottom 9,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 10,
        bottom 11,
        below 16,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31
        },
        conformers {
          {
            x {
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              { 5465, 10, -4 },
              { 35089, 10, -4 },
              { 24703, 10, -4 },
              { 26423, 10, -4 },
              { -2577, 10, -4 },
              { -16419, 10, -4 },
              { -24016, 10, -4 },
              { -392, 10, -3 },
              { -1874, 10, -3 },
              { -18138, 10, -4 },
              { -3713, 10, -4 },
              { 9758, 10, -4 },
              { -18605, 10, -4 },
              { -19831, 10, -4 },
              { -34915, 10, -4 },
              { 2317, 10, -4 },
              { -1712, 10, -4 },
              { -24098, 10, -4 },
              { -19789, 10, -4 },
              { -19019, 10, -4 },
              { -22329, 10, -4 },
              { 10165, 10, -4 },
              { 9995, 10, -4 },
              { -1528, 10, -3 },
              { -13102, 10, -4 },
              { -29228, 10, -4 },
              { -18321, 10, -4 },
              { -30329, 10, -4 },
              { -13651, 10, -4 },
              { 35127, 10, -4 }
            },
            y {
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              { 20184, 10, -4 },
              { -12159, 10, -4 },
              { -308, 10, -3 },
              { 1137, 10, -3 },
              { -2295, 10, -4 },
              { -706, 10, -3 },
              { 3385, 10, -4 },
              { -3106, 10, -4 },
              { 569, 10, -4 },
              { 17005, 10, -4 },
              { 1272, 10, -3 },
              { -8868, 10, -4 },
              { -5357, 10, -4 },
              { -21735, 10, -4 },
              { 3016, 10, -4 },
              { 4175, 10, -4 },
              { -13085, 10, -4 },
              { -7776, 10, -4 },
              { 9225, 10, -4 },
              { 24714, 10, -4 },
              { 20458, 10, -4 },
              { -7875, 10, -4 },
              { -19507, 10, -4 },
              { 4284, 10, -4 },
              { -13009, 10, -4 },
              { -6423, 10, -4 },
              { -24443, 10, -4 },
              { -2382, 10, -3 },
              { -28579, 10, -4 },
              { -2115, 10, -3 }
            },
            z {
              { 777, 10, -4 },
              { -5714, 10, -4 },
              { -5731, 10, -4 },
              { 15215, 10, -4 },
              { -5522, 10, -4 },
              { 143, 10, -4 },
              { -5062, 10, -4 },
              { 3584, 10, -4 },
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              { 17884, 10, -4 },
              { -866, 10, -4 },
              { -2688, 10, -4 },
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              { -20222, 10, -4 },
              { -1762, 10, -4 },
              { 2898, 10, -4 },
              { 20816, 10, -4 },
              { 19455, 10, -4 },
              { 2253, 10, -3 },
              { 24511, 10, -4 },
              { 6823, 10, -4 },
              { -1034, 10, -3 },
              { -16455, 10, -4 },
              { -2985, 10, -4 },
              { -24166, 10, -4 },
              { -25819, 10, -4 },
              { -22696, 10, -4 },
              { 8711, 10, -4 },
              { -4126, 10, -4 },
              { -7685, 10, -4 },
              { -1681, 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 "000200CE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 589028, 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 { 35632, 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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                  "12932764 1 17385439916969699206",
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                  "14817 1 16252980306792003375",
                  "15001771 113 18054230105173791511",
                  "15775835 57 18059862757361543520",
                  "16945 1 18412826871903209069",
                  "19868273 325 18408603656241269876",
                  "20525323 117 18342161272291547412",
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                  "22344851 262 18343301427263443365",
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                  "369184 2 17385442111439368785",
                  "5084963 1 18130787841448425910",
                  "528886 8 18411414016546349631",
                  "68250623 7 18120949549100314251"
                }
              },
              {
                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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                  { 151, 10, -2 },
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                  { -26, 10, -2 }
                }
              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 606536, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1683, 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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            }
          }
        }
      }
    },
    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 0.06",
          "12 0.45",
          "13 0.11",
          "2 -0.57",
          "3 -0.68",
          "31 0.5",
          "4 -0.65",
          "5 -0.65",
          "6 0.06"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 28, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 7 14 15 hydrophobe",
          "4 1 3 4 5 anion",
          "7 6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}