PC-Compounds ::= {
  {
    id {
      id cid 5360516
    },
    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 {
        o,
        o,
        o,
        o,
        n,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        9,
        18,
        7,
        39,
        17,
        21,
        45,
        8,
        14,
        19,
        7,
        9,
        10,
        11,
        8,
        12,
        13,
        27,
        17,
        28,
        14,
        29,
        30,
        15,
        18,
        16,
        31,
        32,
        15,
        33,
        34,
        35,
        36,
        20,
        17,
        37,
        38,
        21,
        23,
        40,
        41,
        22,
        42,
        22,
        43,
        24,
        44,
        25,
        26,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 9,
        bottom 10,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 6,
        bottom 8,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 7,
        bottom 13,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 17,
        bottom 6,
        below 28,
        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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              { -7267, 10, -4 },
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              { 9188, 10, -4 },
              { -20712, 10, -4 },
              { 424, 10, -3 },
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              { -14226, 10, -4 },
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              { 17246, 10, -4 },
              { -5358, 10, -4 },
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            y {
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              { 359, 10, -2 },
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              { 10576, 10, -4 },
              { -6119, 10, -4 },
              { -2924, 10, -3 },
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              { -5679, 10, -4 },
              { -8258, 10, -4 },
              { -20685, 10, -4 },
              { -21267, 10, -4 },
              { -25639, 10, -4 }
            },
            z {
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              { -5289, 10, -4 },
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              { 12697, 10, -4 },
              { -12647, 10, -4 },
              { -15737, 10, -4 },
              { 56, 10, -3 },
              { 1429, 10, -3 },
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              { -4789, 10, -4 },
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              { -21849, 10, -4 },
              { -21424, 10, -4 },
              { -2315, 10, -3 },
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              { -984, 10, -3 },
              { -23537, 10, -4 },
              { 8464, 10, -4 },
              { 2358, 10, -4 },
              { -8158, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0051CB8400000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 86324, 10, -3 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 62969, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "23557571 272 18412831312904869398",
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                  "2748010 2 16815152076627613099",
                  "3027735 51 18409735062333823970",
                  "4058900 60 17828480272346290105",
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                  "4921388 177 18334583438559162082",
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                  "70251023 43 17768225158021794567",
                  "9709674 26 18339917229653068064"
                }
              },
              {
                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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                  { 315, 10, -2 },
                  { 159, 10, -2 },
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                  { -17, 10, -2 },
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                  { 13, 10, -2 },
                  { -7, 10, -2 }
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              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1128256, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2675, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              3,
              2,
              4
            }
          }
        }
      }
    },
    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 -0.14",
          "13 0.14",
          "14 0.27",
          "15 -0.14",
          "16 0.06",
          "17 0.45",
          "18 0.08",
          "19 0.41",
          "2 -0.68",
          "20 -0.15",
          "21 0.08",
          "22 -0.15",
          "23 -0.29",
          "24 -0.28",
          "25 0.14",
          "26 0.14",
          "3 -0.57",
          "39 0.4",
          "4 -0.53",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.45",
          "5 -0.81",
          "6 0.14",
          "7 0.28",
          "8 0.27",
          "9 0.34"
        }
      },
      {
        urn {
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          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 34, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 cation",
          "3 24 25 26 hydrophobe",
          "5 1 6 9 11 18 rings",
          "6 11 15 18 20 21 22 rings",
          "6 5 6 7 8 10 14 rings",
          "6 6 7 8 11 13 15 rings",
          "6 6 7 9 12 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 9
    }
  }
}