PC-Compounds ::= {
  {
    id {
      id cid 60193047
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24
      },
      aid2 {
        4,
        5,
        6,
        16,
        25,
        12,
        35,
        9,
        10,
        13,
        9,
        10,
        11,
        26,
        12,
        27,
        13,
        28,
        14,
        15,
        29,
        30,
        17,
        18,
        19,
        31,
        32,
        33,
        34,
        20,
        36,
        21,
        22,
        20,
        37,
        38,
        23,
        39,
        24,
        40,
        25,
        41,
        25,
        42
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 11,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 8,
        bottom 12,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 6,
        top 13,
        bottom 8,
        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
        },
        conformers {
          {
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              { -51853, 10, -4 },
              { 331, 10, -3 },
              { 45202, 10, -4 },
              { 39373, 10, -4 },
              { 25525, 10, -4 },
              { 1993, 10, -3 },
              { 418, 10, -3 },
              { 14314, 10, -4 },
              { 15267, 10, -4 },
              { -1421, 10, -4 },
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              { 17856, 10, -4 },
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              { -19851, 10, -4 },
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              { -10847, 10, -4 },
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              { -28788, 10, -4 },
              { -389, 10, -2 },
              { -37977, 10, -4 },
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              { -3674, 10, -4 },
              { 13305, 10, -4 },
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              { 23052, 10, -4 },
              { 193, 10, -2 },
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              { 60751, 10, -4 },
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              { 46896, 10, -4 },
              { 4628, 10, -4 },
              { -30509, 10, -4 },
              { 9876, 10, -4 },
              { -14515, 10, -4 },
              { -26594, 10, -4 },
              { -24938, 10, -4 },
              { -42836, 10, -4 },
              { -41195, 10, -4 }
            },
            y {
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              { 32, 10, -3 },
              { -16223, 10, -4 },
              { -25477, 10, -4 },
              { -6081, 10, -4 },
              { 11735, 10, -4 },
              { -3709, 10, -4 },
              { -8354, 10, -4 },
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              { 10796, 10, -4 },
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              { 36, 10, -2 },
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              { 2458, 10, -4 },
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              { 37022, 10, -4 },
              { -3527, 10, -4 },
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              { 19951, 10, -4 },
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              { -61, 10, -4 },
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              { 42779, 10, -4 },
              { 47233, 10, -4 },
              { -172, 10, -4 },
              { 2544, 10, -4 },
              { -18636, 10, -4 },
              { -15929, 10, -4 }
            },
            z {
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              { -1398, 10, -3 },
              { 88, 10, -2 },
              { -879, 10, -4 },
              { 2815, 10, -3 },
              { -108, 10, -4 },
              { -10685, 10, -4 },
              { 10147, 10, -4 },
              { -795, 10, -4 },
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              { -9907, 10, -4 },
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              { -29917, 10, -4 },
              { -21566, 10, -4 },
              { -2023, 10, -4 },
              { 7566, 10, -4 },
              { 1178, 10, -4 },
              { 17356, 10, -4 },
              { -38121, 10, -4 },
              { -782, 10, -4 },
              { -3205, 10, -4 },
              { -256, 10, -3 },
              { -20781, 10, -4 },
              { 22273, 10, -4 },
              { -1889, 10, -3 },
              { 23959, 10, -4 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0396791700000001"
              },
              {
                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 { 680878, 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 { 40615, 10, -3 }
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              {
                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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                  "81228 2 18267015060440793705"
                }
              },
              {
                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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              },
              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1027645, 10, -3 }
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              {
                urn {
                  label "Shape",
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        data {
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            urn {
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              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
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            }
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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 -0.11",
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          "13 0.38",
          "15 -0.15",
          "16 0.11",
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          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
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          "37 0.15",
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          "41 0.15",
          "42 0.15",
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        }
      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 48, 10, -1 }
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      {
        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 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 acceptor",
          "4 6 8 9 10 rings",
          "6 11 14 15 17 19 20 rings",
          "6 18 21 22 23 24 25 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 1
    }
  }
}