PC-Compounds ::= {
  {
    id {
      id cid 71305070
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
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        16,
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        20,
        21,
        22,
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        24,
        25,
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        29,
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        32,
        33,
        34,
        35,
        36,
        37,
        38,
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        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      element {
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        br,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        25,
        26,
        7,
        8,
        9,
        6,
        9,
        13,
        7,
        10,
        30,
        11,
        31,
        9,
        12,
        32,
        15,
        16,
        17,
        18,
        14,
        33,
        34,
        35,
        36,
        37,
        23,
        24,
        19,
        38,
        20,
        39,
        21,
        40,
        22,
        41,
        25,
        42,
        25,
        43,
        26,
        44,
        26,
        45,
        27,
        46,
        28,
        47,
        29,
        48,
        29,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 10,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 11,
        bottom 6,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 12,
        bottom 9,
        below 32,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
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          6,
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          29,
          30,
          31,
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          33,
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          35,
          36,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
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            z {
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            },
            data {
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              {
                urn {
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                value fval { 40598, 10, -3 }
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              {
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              {
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                  label "Shape",
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                  release "2019.06.18"
                },
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                },
                value fval { 125702, 10, -2 }
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              {
                urn {
                  label "Shape",
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                value fval { 3395, 10, -1 }
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        data {
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            urn {
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            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
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          "16 -0.15",
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          "18 -0.15",
          "19 -0.15",
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          "41 0.15",
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          "44 0.15",
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          "48 0.15",
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      },
      {
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        },
        value fval { 5, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
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          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
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          "6 14 23 24 27 28 29 rings",
          "6 3 5 6 7 8 9 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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    }
  }
}