PC-Compounds ::= {
  {
    id {
      id cid 3035047
    },
    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,
        52,
        53
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        30,
        31,
        32,
        32,
        32
      },
      aid2 {
        11,
        15,
        15,
        25,
        21,
        29,
        20,
        22,
        31,
        25,
        29,
        30,
        31,
        13,
        14,
        20,
        16,
        19,
        29,
        49,
        50,
        14,
        15,
        33,
        16,
        34,
        17,
        35,
        36,
        18,
        21,
        37,
        19,
        22,
        23,
        24,
        38,
        39,
        26,
        27,
        40,
        41,
        42,
        43,
        28,
        27,
        44,
        30,
        45,
        46,
        47,
        48,
        32,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        double,
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 10,
        top 14,
        bottom 15,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 10,
        top 16,
        bottom 13,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 13,
        bottom 2,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 15,
        top 21,
        bottom 18,
        below 37,
        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,
          52,
          53
        },
        conformers {
          {
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              { 2936, 10, -3 },
              { 13687, 10, -4 },
              { 3936, 10, -4 },
              { -20312, 10, -4 },
              { 41471, 10, -4 },
              { 19343, 10, -4 },
              { -51958, 10, -4 },
              { -35728, 10, -4 },
              { 1707, 10, -4 },
              { 6997, 10, -4 },
              { 20897, 10, -4 },
              { 14896, 10, -4 },
              { 10427, 10, -4 },
              { 1713, 10, -3 },
              { 7688, 10, -4 },
              { 5811, 10, -4 },
              { -6498, 10, -4 },
              { -5474, 10, -4 },
              { -239, 10, -3 },
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              { -18861, 10, -4 },
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              { -16172, 10, -4 },
              { 40757, 10, -4 },
              { -30094, 10, -4 },
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              { -29381, 10, -4 },
              { -30267, 10, -4 },
              { 21291, 10, -4 },
              { 13843, 10, -4 },
              { -1367, 10, -4 },
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              { 19191, 10, -4 },
              { 2579, 10, -4 },
              { -16093, 10, -4 },
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              { -15346, 10, -4 },
              { -2224, 10, -3 },
              { -39611, 10, -4 },
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              { 61809, 10, -4 },
              { 52662, 10, -4 },
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              { 1969, 10, -3 },
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              { -20439, 10, -4 },
              { -37247, 10, -4 },
              { -33957, 10, -4 }
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            y {
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              { -18424, 10, -4 },
              { -1674, 10, -4 },
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              { 23206, 10, -4 },
              { -1096, 10, -4 },
              { -4454, 10, -3 },
              { -30418, 10, -4 },
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              { 864, 10, -3 },
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              { 3759, 10, -3 },
              { 52421, 10, -4 },
              { 683, 10, -3 },
              { 1125, 10, -4 },
              { 17955, 10, -4 }
            },
            z {
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              { 105, 10, -4 },
              { 8363, 10, -4 },
              { 1787, 10, -3 },
              { -9831, 10, -4 },
              { 12035, 10, -4 },
              { -21501, 10, -4 },
              { 19844, 10, -4 },
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              { 12072, 10, -4 },
              { 4674, 10, -4 },
              { -22306, 10, -4 },
              { 12709, 10, -4 },
              { 1592, 10, -4 },
              { -3565, 10, -4 },
              { -17021, 10, -4 },
              { 10162, 10, -4 },
              { 136, 10, -3 },
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              { -19467, 10, -4 },
              { -11777, 10, -4 },
              { 43789, 10, -4 },
              { 4436, 10, -3 },
              { 39714, 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 "002E4FA700000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1128671, 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 { 46711, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "229495 10 17460337627194547020",
                  "238 59 18337379483733021791",
                  "350125 39 17903921411481103440",
                  "35225 105 17621311768391988745",
                  "394222 165 18055886957807067389"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59078, 10, -2 },
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                  { 459, 10, -2 },
                  { 288, 10, -2 },
                  { 24, 10, -2 },
                  { 7, 10, -2 },
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                  { 185, 10, -2 },
                  { -27, 10, -2 },
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                  { 112, 10, -2 },
                  { -408, 10, -2 },
                  { 33, 10, -2 },
                  { 65, 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 { 1281267, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3174, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            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 -0.36",
          "11 -0.49",
          "12 -0.8",
          "13 -0.05",
          "14 -0.05",
          "15 0.65",
          "16 0.46",
          "17 0.14",
          "18 -0.14",
          "19 0.1",
          "2 -0.43",
          "20 0.57",
          "21 0.28",
          "22 0.08",
          "23 -0.15",
          "24 0.06",
          "25 0.66",
          "26 -0.15",
          "27 0.09",
          "28 0.06",
          "29 0.78",
          "3 -0.43",
          "30 0.42",
          "31 0.66",
          "32 0.06",
          "33 0.1",
          "34 0.1",
          "4 -0.57",
          "40 0.15",
          "44 0.15",
          "48 0.06",
          "49 0.37",
          "5 -0.23",
          "50 0.37",
          "6 -0.57",
          "7 -0.57",
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      },
      {
        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 { 98, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
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          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "6 1 11 15 17 18 19 rings",
          "6 18 19 22 23 26 27 rings",
          "7 1 10 11 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 2
    }
  }
}