PC-Compounds ::= {
  {
    id {
      id cid 5319860
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        8,
        13,
        9,
        22,
        10,
        35,
        13,
        21,
        22,
        8,
        9,
        11,
        27,
        10,
        28,
        12,
        29,
        14,
        30,
        13,
        16,
        15,
        31,
        32,
        17,
        18,
        19,
        20,
        33,
        34,
        21,
        36,
        37,
        38,
        39,
        21,
        40,
        41,
        42,
        43,
        23,
        24,
        25,
        44,
        45,
        46,
        26,
        47,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 11,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 7,
        bottom 10,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 12,
        bottom 7,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 8,
        bottom 14,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 10,
        lbottom 18,
        right 17,
        rtop 21,
        rbottom 36,
        parity same,
        type planar
      },
      planar {
        left 15,
        ltop 12,
        lbottom 20,
        right 19,
        rtop 40,
        rbottom 21,
        parity opposite,
        type planar
      },
      planar {
        left 23,
        ltop 22,
        lbottom 24,
        right 25,
        rtop 47,
        rbottom 26,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
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            y {
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              { 8359, 10, -4 },
              { 568, 10, -3 }
            },
            z {
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              { -18664, 10, -4 },
              { -4868, 10, -4 }
            },
            data {
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                  label "Conformer",
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                  software "PubChem",
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                },
                value sval "00512CB400000001"
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              {
                urn {
                  label "Energy",
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                  source "openeye.com",
                  release "2012.11.26"
                },
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              {
                urn {
                  label "Feature",
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                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 40597, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
                urn {
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                  release "2012.11.26"
                },
                value fval { 1040193, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 283, 10, 0 }
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        },
        data {
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            urn {
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            },
            value fval { 8, 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 -0.12",
          "12 0.14",
          "13 0.71",
          "14 -0.28",
          "15 -0.28",
          "16 -0.3",
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          "18 0.14",
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          "21 0.54",
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          "23 -0.12",
          "24 0.14",
          "25 -0.29",
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          "3 -0.68",
          "33 0.15",
          "34 0.15",
          "35 0.4",
          "36 0.15",
          "4 -0.57",
          "40 0.15",
          "47 0.15",
          "5 -0.57",
          "6 -0.57",
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          "9 0.28"
        }
      },
      {
        urn {
          label "Count",
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 38, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 1 7 8 11 13 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 13
    }
  }
}