PC-Compounds ::= {
  {
    id {
      id cid 16122048
    },
    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,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        24,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        18,
        21,
        42,
        23,
        16,
        19,
        23,
        15,
        26,
        38,
        16,
        25,
        20,
        24,
        27,
        20,
        25,
        41,
        21,
        26,
        22,
        44,
        45,
        25,
        48,
        49,
        26,
        50,
        51,
        14,
        15,
        16,
        30,
        17,
        19,
        31,
        18,
        21,
        20,
        18,
        22,
        32,
        33,
        34,
        35,
        36,
        37,
        39,
        40,
        24,
        28,
        29,
        43,
        29,
        46,
        47
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 14,
        top 15,
        bottom 16,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 13,
        top 17,
        bottom 19,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 5,
        top 13,
        bottom 18,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 4,
        top 13,
        bottom 6,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 14,
        top 22,
        bottom 18,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 1,
        top 17,
        bottom 15,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 7,
        top 16,
        bottom 8,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 2,
        top 15,
        bottom 9,
        below 37,
        parity counterclockwise,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
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            y {
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              { -37416, 10, -4 },
              { -41837, 10, -4 },
              { -27293, 10, -4 }
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            z {
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              { -16256, 10, -4 },
              { -398, 10, -4 },
              { 1099, 10, -3 },
              { -31421, 10, -4 },
              { -19226, 10, -4 },
              { -1797, 10, -3 },
              { -27158, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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              {
                urn {
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                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  datatype double,
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 92098, 10, -3 }
              },
              {
                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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                  "90525 40 18271245031537332302",
                  "9862522 239 18413385423546466268"
                }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 24, 10, -1 },
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                  { -1, 10, 0 },
                  { 0, 10, 0 }
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              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1209098, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2926, 10, -1 }
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          }
        },
        data {
          {
            urn {
              label "Conformer",
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              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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          }
        }
      }
    },
    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 -0.85",
          "12 -0.85",
          "15 0.37",
          "16 0.55",
          "18 0.29",
          "19 0.3",
          "2 -0.68",
          "20 0.62",
          "21 0.53",
          "22 0.27",
          "23 0.71",
          "24 -0.24",
          "25 0.55",
          "26 0.55",
          "27 -0.3",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "38 0.4",
          "4 -0.66",
          "41 0.4",
          "42 0.4",
          "43 0.15",
          "44 0.36",
          "45 0.36",
          "46 0.15",
          "47 0.15",
          "48 0.4",
          "49 0.4",
          "5 -0.82",
          "50 0.4",
          "51 0.4",
          "6 -0.7",
          "7 0.05",
          "8 -0.82",
          "9 -0.7"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 22, 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 10 cation",
          "1 10 donor",
          "1 11 donor",
          "1 12 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 donor",
          "1 7 cation",
          "1 8 donor",
          "4 5 9 12 26 cation",
          "4 6 8 11 25 cation",
          "5 13 14 15 17 18 rings",
          "5 4 13 14 16 19 rings",
          "5 5 9 15 21 26 rings",
          "5 6 8 16 20 25 rings",
          "5 7 24 27 28 29 rings",
          "6 4 7 16 20 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}