PC-Compounds ::= {
  {
    id {
      id cid 151164
    },
    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,
        n,
        n,
        n,
        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,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        23,
        23,
        23
      },
      aid2 {
        10,
        37,
        18,
        44,
        18,
        21,
        12,
        21,
        32,
        11,
        22,
        22,
        48,
        49,
        22,
        50,
        51,
        10,
        11,
        12,
        24,
        13,
        25,
        14,
        26,
        15,
        27,
        14,
        18,
        28,
        29,
        30,
        16,
        17,
        31,
        19,
        33,
        34,
        20,
        35,
        36,
        38,
        39,
        40,
        41,
        42,
        43,
        23,
        45,
        46,
        47
      },
      order {
        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,
        single,
        single,
        single,
        single,
        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 10,
        top 12,
        bottom 11,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 9,
        bottom 13,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 6,
        top 9,
        bottom 14,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 5,
        top 9,
        bottom 15,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 10,
        top 18,
        bottom 14,
        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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              { -34694, 10, -4 },
              { 27747, 10, -4 },
              { 18371, 10, -4 },
              { -3715, 10, -4 },
              { -2961, 10, -4 },
              { 3135, 10, -4 },
              { -4808, 10, -4 },
              { -1479, 10, -3 },
              { -8535, 10, -4 },
              { 9821, 10, -4 },
              { -27744, 10, -4 },
              { -23804, 10, -4 },
              { 14055, 10, -4 },
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              { 28798, 10, -4 },
              { -37602, 10, -4 },
              { 14463, 10, -4 },
              { 323, 10, -2 },
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              { -1422, 10, -4 },
              { 34194, 10, -4 },
              { -7069, 10, -4 },
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              { 5025, 10, -4 },
              { 4788, 10, -4 }
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            y {
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              { -3176, 10, -4 },
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              { 15918, 10, -4 },
              { 33079, 10, -4 },
              { 4779, 10, -3 },
              { 50751, 10, -4 },
              { 38222, 10, -4 }
            },
            z {
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              { 11514, 10, -4 },
              { -14112, 10, -4 },
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              { 8217, 10, -4 },
              { -7477, 10, -4 },
              { 14266, 10, -4 },
              { 57, 10, -3 },
              { -8054, 10, -4 },
              { -2361, 10, -4 },
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              { -752, 10, -3 },
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              { -17254, 10, -4 },
              { -1941, 10, -4 },
              { 4884, 10, -4 },
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              { 11167, 10, -4 },
              { -4504, 10, -4 },
              { -12266, 10, -4 },
              { -13037, 10, -4 },
              { -17499, 10, -4 },
              { -915, 10, -3 },
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              { -519, 10, -3 },
              { 14778, 10, -4 },
              { 2251, 10, -3 },
              { 17996, 10, -4 },
              { 3733, 10, -4 },
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              { 17011, 10, -4 },
              { 9764, 10, -4 },
              { -15547, 10, -4 },
              { -8843, 10, -4 },
              { 11888, 10, -4 },
              { 23857, 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 "00024E7C00000001"
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              {
                urn {
                  label "Energy",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 560554, 10, -4 }
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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 { 66083, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "7364860 26 18272366469273847694",
                  "81228 2 17257618163946190130",
                  "9999458 23 18193275432607766845"
                }
              },
              {
                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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                  { -78, 10, -2 },
                  { -32, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 861333, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2525, 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 "2012.02.08"
            },
            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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          "10 0.28",
          "11 0.25",
          "12 0.3",
          "13 0.06",
          "18 0.66",
          "2 -0.65",
          "21 0.57",
          "22 0.55",
          "23 0.06",
          "3 -0.57",
          "32 0.37",
          "37 0.4",
          "4 -0.57",
          "44 0.5",
          "48 0.4",
          "49 0.4",
          "5 -0.73",
          "50 0.4",
          "51 0.4",
          "6 -0.7",
          "7 -0.85",
          "8 -0.85"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 9, 10, 0 }
      },
      {
        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 19 hydrophobe",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 7 donor",
          "1 8 donor",
          "3 2 3 18 anion",
          "4 6 7 8 22 cation",
          "5 9 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 5,
      atom-chiral-def 4,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}