PC-Compounds ::= {
  {
    id {
      id cid 54663351
    },
    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,
        52,
        53,
        54,
        55
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        15,
        39,
        16,
        17,
        19,
        9,
        11,
        17,
        13,
        14,
        19,
        16,
        22,
        37,
        17,
        23,
        40,
        10,
        13,
        28,
        12,
        15,
        29,
        12,
        14,
        30,
        16,
        31,
        32,
        33,
        18,
        34,
        35,
        20,
        36,
        21,
        21,
        38,
        41,
        24,
        42,
        43,
        25,
        44,
        45,
        26,
        46,
        47,
        27,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        double,
        double,
        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,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 5,
        top 10,
        bottom 13,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 15,
        bottom 12,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 5,
        top 14,
        bottom 12,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 10,
        top 11,
        bottom 16,
        below 31,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
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              { -2195, 10, -4 },
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              { -2813, 10, -4 },
              { -254, 10, -3 },
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            y {
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              { 1001, 10, -3 },
              { 5088, 10, -4 },
              { -5952, 10, -4 }
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            z {
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              { -464, 10, -3 },
              { -4886, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "034218B700000001"
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              {
                urn {
                  label "Energy",
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                  release "2012.11.26"
                },
                value fval { 573709, 10, -4 }
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              {
                urn {
                  label "Feature",
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 55827, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "81228 2 17979934709026901513"
                }
              },
              {
                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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              },
              {
                urn {
                  label "Shape",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1071423, 10, -3 }
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              {
                urn {
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                  release "2012.11.26"
                },
                value fval { 287, 10, 0 }
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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 "2011.09.13"
            },
            value ivec {
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              4,
              5,
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            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "12 0.06",
          "13 0.3",
          "14 -0.03",
          "15 0.28",
          "16 0.57",
          "17 0.69",
          "18 -0.15",
          "19 0.62",
          "2 -0.57",
          "20 -0.15",
          "21 -0.14",
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          "23 0.3",
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          "36 0.15",
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          "38 0.15",
          "39 0.4",
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          "40 0.37",
          "41 0.15",
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          "6 -0.47",
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          "8 -0.73",
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        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 98, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 27 hydrophobe",
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          "1 4 acceptor",
          "1 7 donor",
          "1 8 donor",
          "6 6 14 18 19 20 21 rings",
          "8 5 6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}