PC-Compounds ::= {
  {
    id {
      id cid 65261
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        17,
        41,
        14,
        22,
        8,
        9,
        17,
        19,
        20,
        38,
        7,
        8,
        10,
        26,
        9,
        11,
        27,
        12,
        13,
        14,
        28,
        16,
        29,
        30,
        15,
        19,
        31,
        32,
        33,
        34,
        35,
        36,
        18,
        16,
        20,
        21,
        18,
        22,
        37,
        23,
        24,
        39,
        25,
        24,
        40,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        double,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 10,
        bottom 8,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 9,
        bottom 11,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 7,
        bottom 14,
        below 28,
        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
        },
        conformers {
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              { -31205, 10, -4 },
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              { 4178, 10, -3 },
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            y {
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              { 26724, 10, -4 },
              { 33422, 10, -4 }
            },
            z {
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              { 4575, 10, -4 },
              { 12466, 10, -4 },
              { 17214, 10, -4 },
              { 12861, 10, -4 },
              { 1332, 10, -4 }
            },
            data {
              {
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                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 810473, 10, -4 }
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              {
                urn {
                  label "Feature",
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                },
                value fval { 61516, 10, -3 }
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              {
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              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
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                  { 21, 10, -2 },
                  { -125, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1101173, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2568, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              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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              4,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
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          "14 0.49",
          "16 -0.14",
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          "18 0.03",
          "19 -0.3",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.49",
          "23 -0.15",
          "24 -0.15",
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          "38 0.27",
          "39 0.15",
          "4 -0.84",
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          "41 0.45",
          "42 0.15",
          "5 0.03",
          "7 0.18",
          "8 0.37",
          "9 0.43"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 14, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
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          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 5 donor",
          "3 8 12 13 hydrophobe",
          "5 4 6 7 8 9 rings",
          "5 4 9 14 17 18 rings",
          "5 5 11 15 19 20 rings",
          "6 15 16 20 21 23 24 rings",
          "6 6 7 10 11 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}