PC-Compounds ::= {
  {
    id {
      id cid 5940036
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        20,
        21,
        22,
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        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
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        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        16,
        17,
        18,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        14,
        18,
        16,
        24,
        19,
        26,
        20,
        27,
        17,
        19,
        20,
        25,
        32,
        14,
        15,
        17,
        15,
        35,
        36,
        12,
        13,
        16,
        33,
        14,
        19,
        15,
        20,
        21,
        18,
        23,
        22,
        34,
        24,
        37,
        25,
        38,
        39,
        28,
        29,
        40,
        41,
        30,
        42,
        43,
        31,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        32,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 13,
        bottom 16,
        below 33,
        parity any,
        type tetrahedral
      },
      planar {
        left 18,
        ltop 1,
        lbottom 17,
        right 23,
        rtop 25,
        rbottom 38,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
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          15,
          16,
          17,
          18,
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          20,
          21,
          22,
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          25,
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          27,
          28,
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          30,
          31,
          32,
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          35,
          36,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
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              { -20623, 10, -4 }
            },
            z {
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              { 264, 10, -4 },
              { 6767, 10, -4 }
            },
            data {
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                },
                value sval "005AA34400000001"
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              {
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                  label "Energy",
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                urn {
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                },
                value fval { 55892, 10, -3 }
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              {
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              },
              {
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                  label "Shape",
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                  source "openeye.com",
                  release "2012.11.26"
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                value fvec {
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              },
              {
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                },
                value fval { 1327216, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3379, 10, -1 }
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            }
          }
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        data {
          {
            urn {
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            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            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 0.46",
          "12 -0.12",
          "13 -0.12",
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          "15 0.21",
          "16 -0.04",
          "17 0.62",
          "18 0.12",
          "19 0.71",
          "2 -0.28",
          "20 0.71",
          "21 -0.15",
          "22 -0.15",
          "23 -0.11",
          "24 -0.01",
          "25 0.09",
          "26 0.28",
          "27 0.28",
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          "32 -0.01",
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      },
      {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 82, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          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 7 acceptor",
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          "5 1 9 14 17 18 rings",
          "5 2 16 21 22 24 rings",
          "5 8 25 28 31 32 rings",
          "6 9 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}