PC-Compounds ::= {
  {
    id {
      id cid 10789040
    },
    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,
        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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        31,
        31,
        31
      },
      aid2 {
        11,
        14,
        14,
        38,
        19,
        26,
        20,
        42,
        19,
        21,
        22,
        43,
        30,
        31,
        30,
        12,
        13,
        19,
        16,
        18,
        13,
        14,
        32,
        16,
        33,
        15,
        17,
        20,
        21,
        34,
        35,
        18,
        22,
        23,
        36,
        37,
        39,
        24,
        25,
        40,
        25,
        41,
        30,
        27,
        28,
        29,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 10,
        top 13,
        bottom 14,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 10,
        top 16,
        bottom 12,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 12,
        bottom 2,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 14,
        top 20,
        bottom 17,
        below 21,
        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,
          52,
          53,
          54,
          55
        },
        conformers {
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              { -21071, 10, -4 },
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            y {
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              { 25786, 10, -4 },
              { 36235, 10, -4 }
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            z {
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              { 9866, 10, -4 },
              { 2795, 10, -4 },
              { -7665, 10, -4 }
            },
            data {
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                  label "Conformer",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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              {
                urn {
                  label "Energy",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1290824, 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 { 61895, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "531348 171 18059295470166523516",
                  "6086070 43 17253414714224933573",
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                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 526, 10, -2 },
                  { 239, 10, -2 },
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                  { -49, 10, -2 }
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              },
              {
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 1254023, 10, -3 }
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              {
                urn {
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                value fval { 3112, 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 "2010.07.16"
            },
            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"
        },
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          "12 -0.05",
          "13 -0.05",
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          "15 0.2",
          "16 0.46",
          "17 -0.14",
          "18 0.1",
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          "41 0.15",
          "42 0.4",
          "43 0.45",
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        }
      },
      {
        urn {
          label "Count",
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 78, 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 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 9 acceptor",
          "4 26 27 28 29 hydrophobe",
          "6 1 11 14 15 17 18 rings",
          "6 17 18 22 23 24 25 rings",
          "7 1 10 11 12 13 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 3
    }
  }
}