PC-Compounds ::= {
  {
    id {
      id cid 60193231
    },
    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,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        3,
        4,
        5,
        15,
        11,
        34,
        8,
        9,
        12,
        8,
        9,
        10,
        25,
        11,
        26,
        12,
        27,
        13,
        14,
        28,
        29,
        16,
        17,
        18,
        30,
        31,
        32,
        33,
        19,
        35,
        20,
        21,
        19,
        36,
        37,
        22,
        38,
        23,
        39,
        24,
        40,
        24,
        41,
        42
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 10,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 11,
        bottom 7,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 7,
        bottom 12,
        below 27,
        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,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
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              { -45947, 10, -4 },
              { -243, 10, -2 },
              { -13683, 10, -4 },
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              { -14277, 10, -4 },
              { -15017, 10, -4 },
              { 6639, 10, -4 },
              { -12668, 10, -4 },
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              { 25846, 10, -4 },
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              { 24132, 10, -4 },
              { 28908, 10, -4 },
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              { 34148, 10, -4 },
              { 3326, 10, -3 },
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              { 1577, 10, -4 },
              { -17259, 10, -4 },
              { -18083, 10, -4 },
              { -8969, 10, -4 },
              { -22173, 10, -4 },
              { -906, 10, -3 },
              { -57508, 10, -4 },
              { -42833, 10, -4 },
              { -43015, 10, -4 },
              { -2593, 10, -4 },
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              { 6448, 10, -4 },
              { 30941, 10, -4 },
              { 2726, 10, -3 },
              { 25675, 10, -4 },
              { 36527, 10, -4 },
              { 34948, 10, -4 },
              { 404, 10, -2 }
            },
            y {
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              { 337, 10, -4 },
              { 9655, 10, -4 },
              { -859, 10, -4 },
              { -3965, 10, -4 },
              { -19212, 10, -4 },
              { 884, 10, -4 },
              { 1966, 10, -4 },
              { -186, 10, -4 },
              { 12627, 10, -4 },
              { -6224, 10, -4 },
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              { 10431, 10, -4 },
              { 25555, 10, -4 },
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              { 3409, 10, -3 },
              { -7769, 10, -4 },
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              { -20614, 10, -4 },
              { -23703, 10, -4 },
              { -2858, 10, -3 },
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              { 12264, 10, -4 },
              { 9353, 10, -4 },
              { -16312, 10, -4 },
              { -707, 10, -3 },
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              { -16256, 10, -4 },
              { -16873, 10, -4 },
              { -24665, 10, -4 },
              { -5156, 10, -4 },
              { 19641, 10, -4 },
              { 46355, 10, -4 },
              { 42446, 10, -4 },
              { -1695, 10, -4 },
              { -7215, 10, -4 },
              { -24415, 10, -4 },
              { -29909, 10, -4 },
              { -38582, 10, -4 }
            },
            z {
              { 1346, 10, -4 },
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              { -7897, 10, -4 },
              { 14999, 10, -4 },
              { 1456, 10, -4 },
              { -2758, 10, -3 },
              { 211, 10, -4 },
              { 11015, 10, -4 },
              { -9793, 10, -4 },
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              { -11627, 10, -4 },
              { 13782, 10, -4 },
              { -10165, 10, -4 },
              { 254, 10, -3 },
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              { 13449, 10, -4 },
              { -14262, 10, -4 },
              { 21487, 10, -4 },
              { 28955, 10, -4 },
              { -2969, 10, -4 },
              { -621, 10, -3 },
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              { -64, 10, -4 },
              { 40189, 10, -4 },
              { -381, 10, -3 },
              { -6, 10, -1 },
              { -6412, 10, -4 },
              { 21186, 10, -4 },
              { -21601, 10, -4 },
              { 23674, 10, -4 },
              { -18916, 10, -4 },
              { 3679, 10, -4 }
            },
            data {
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                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "039679CF00000001"
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              {
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                  label "Energy",
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                urn {
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                  release "2012.11.26"
                },
                value fval { 40615, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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              },
              {
                urn {
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 991494, 10, -3 }
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              {
                urn {
                  label "Shape",
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                },
                value fval { 2645, 10, -1 }
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        },
        data {
          {
            urn {
              label "Conformer",
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              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            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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          "38 0.15",
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          "40 0.15",
          "41 0.15",
          "42 0.15",
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        }
      },
      {
        urn {
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          software "OEChem",
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          release "2012.11.26"
        },
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      {
        urn {
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          source "openeye.com",
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        },
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          "1 3 acceptor",
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          "1 6 acceptor",
          "4 5 7 8 9 rings",
          "6 10 13 14 16 18 19 rings",
          "6 17 20 21 22 23 24 rings"
        }
      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
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    }
  }
}