PC-Compounds ::= {
  {
    id {
      id cid 231345
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10
      },
      aid2 {
        11,
        22,
        12,
        23,
        11,
        12,
        6,
        20,
        21,
        7,
        9,
        11,
        8,
        13,
        14,
        10,
        12,
        15,
        10,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 9,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 10,
        bottom 12,
        below 15,
        parity clockwise,
        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,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
            x {
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              { -31544, 10, -4 },
              { 11431, 10, -4 },
              { -17882, 10, -4 },
              { 25193, 10, -4 },
              { 12241, 10, -4 },
              { 843, 10, -4 },
              { -11718, 10, -4 },
              { 8273, 10, -4 },
              { -6844, 10, -4 },
              { 13377, 10, -4 },
              { -20298, 10, -4 },
              { 2504, 10, -4 },
              { 8, 10, -3 },
              { -17652, 10, -4 },
              { 13356, 10, -4 },
              { 10362, 10, -4 },
              { -11594, 10, -4 },
              { -9117, 10, -4 },
              { 26816, 10, -4 },
              { 25256, 10, -4 },
              { 17637, 10, -4 },
              { -37102, 10, -4 }
            },
            y {
              { -18559, 10, -4 },
              { -459, 10, -4 },
              { -9571, 10, -4 },
              { -15151, 10, -4 },
              { 6931, 10, -4 },
              { 4805, 10, -4 },
              { 4316, 10, -4 },
              { 8354, 10, -4 },
              { 16327, 10, -4 },
              { 14755, 10, -4 },
              { -8124, 10, -4 },
              { -3625, 10, -4 },
              { 11926, 10, -4 },
              { -5268, 10, -4 },
              { 15377, 10, -4 },
              { 16286, 10, -4 },
              { 26, 10, -1 },
              { 24483, 10, -4 },
              { 8537, 10, -4 },
              { -19, 10, -3 },
              { 15848, 10, -4 },
              { -26942, 10, -4 },
              { -8355, 10, -4 }
            },
            z {
              { 3088, 10, -4 },
              { -4652, 10, -4 },
              { -16958, 10, -4 },
              { 5853, 10, -4 },
              { 8992, 10, -4 },
              { 2719, 10, -4 },
              { 12908, 10, -4 },
              { 5051, 10, -4 },
              { -6445, 10, -4 },
              { -7992, 10, -4 },
              { -4913, 10, -4 },
              { 2348, 10, -4 },
              { 20667, 10, -4 },
              { 18143, 10, -4 },
              { 11024, 10, -4 },
              { -16147, 10, -4 },
              { -1685, 10, -4 },
              { -9667, 10, -4 },
              { -16732, 10, -4 },
              { 16109, 10, -4 },
              { 13935, 10, -4 },
              { -1959, 10, -4 },
              { -6381, 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 "000387B100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 197693, 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 { 45791, 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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                  "16945 1 18409450322933385729",
                  "20201158 50 18409724084433584811",
                  "20653085 51 12686252572707337926",
                  "20711978 78 17489021557099974652",
                  "21922407 69 16630529518204628379",
                  "23552423 10 18335995237068989787",
                  "241688 4 18118689815912477225",
                  "2748010 2 18118398454126850757",
                  "29004967 10 18412265068474077353",
                  "5084963 1 18341902930325334136"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 313, 10, -2 },
                  { 168, 10, -2 },
                  { 118, 10, -2 },
                  { 145, 10, -2 },
                  { 17, 10, -2 },
                  { -13, 10, -2 },
                  { 66, 10, -2 },
                  { 8, 10, -2 },
                  { -33, 10, -2 },
                  { -21, 10, -2 },
                  { -32, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 450907, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1264, 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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              6,
              7,
              2,
              5,
              8,
              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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          "11 0.66",
          "12 0.66",
          "2 -0.65",
          "20 0.36",
          "21 0.36",
          "22 0.5",
          "23 0.5",
          "3 -0.57",
          "4 -0.57",
          "5 -0.99",
          "6 0.33",
          "8 0.06"
        }
      },
      {
        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 { 3, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "3 1 3 11 anion",
          "3 2 4 12 anion",
          "5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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
    }
  }
}