PC-Compounds ::= {
  {
    id {
      id cid 58618681
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        7,
        8,
        11,
        12,
        27,
        15,
        28,
        15,
        7,
        9,
        11,
        10,
        16,
        9,
        13,
        14,
        15,
        17,
        11,
        12,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 10,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 15,
        bottom 8,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 7,
        top 11,
        bottom 12,
        below 18,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28
        },
        conformers {
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              { -13281, 10, -4 },
              { -29731, 10, -4 },
              { -25723, 10, -4 },
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              { -36302, 10, -4 }
            },
            y {
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              { 14161, 10, -4 },
              { -2186, 10, -3 }
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            z {
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              { -12443, 10, -4 },
              { -12002, 10, -4 },
              { -23022, 10, -4 },
              { 1112, 10, -3 },
              { 1805, 10, -4 }
            },
            data {
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              {
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                },
                value fval { 4946, 10, -2 }
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              {
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                  software "PubChem",
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              },
              {
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
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        data {
          {
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
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              datatype uintvec,
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            },
            value ivec {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
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          software "OEChem",
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          release "2012.11.26"
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      },
      {
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        },
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      {
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        },
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          "3 4 5 15 anion",
          "3 8 13 14 hydrophobe",
          "4 6 7 10 11 rings",
          "7 1 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 3,
      atom-chiral-def 2,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}