PC-Compounds ::= {
  {
    id {
      id cid 45356234
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        17
      },
      aid2 {
        11,
        12,
        13,
        13,
        14,
        16,
        17,
        18,
        10,
        11,
        14,
        19,
        12,
        15,
        20,
        13,
        17,
        13,
        18,
        16,
        21,
        16,
        22,
        23,
        24,
        18
      },
      order {
        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,
        double
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 14,
        bottom 11,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 12,
        bottom 15,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 9,
        bottom 13,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 10,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 5,
        top 16,
        bottom 9,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 14,
        bottom 15,
        below 24,
        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
        },
        conformers {
          {
            x {
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              { -19249, 10, -4 },
              { -18827, 10, -4 },
              { -33686, 10, -4 },
              { 29982, 10, -4 },
              { 40623, 10, -4 },
              { -3959, 10, -4 },
              { -10942, 10, -4 },
              { 6855, 10, -4 },
              { 3524, 10, -4 },
              { -5865, 10, -4 },
              { -10541, 10, -4 },
              { -17247, 10, -4 },
              { 2039, 10, -3 },
              { 15429, 10, -4 },
              { 26899, 10, -4 },
              { -6439, 10, -4 },
              { -9172, 10, -4 },
              { 779, 10, -3 },
              { 297, 10, -3 },
              { 19337, 10, -4 },
              { 17477, 10, -4 },
              { 13783, 10, -4 },
              { 30479, 10, -4 }
            },
            y {
              { 28756, 10, -4 },
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              { 9155, 10, -4 },
              { 5806, 10, -4 },
              { 21195, 10, -4 },
              { -11928, 10, -4 },
              { 9559, 10, -4 },
              { -22768, 10, -4 },
              { 7196, 10, -4 },
              { -761, 10, -3 },
              { 11438, 10, -4 },
              { -9844, 10, -4 },
              { 4157, 10, -4 },
              { 6458, 10, -4 },
              { -1605, 10, -3 },
              { -5923, 10, -4 },
              { 3273, 10, -4 },
              { -938, 10, -3 },
              { 13144, 10, -4 },
              { -8215, 10, -4 },
              { 5208, 10, -4 },
              { -24235, 10, -4 },
              { -20529, 10, -4 },
              { -3893, 10, -4 }
            },
            z {
              { -2615, 10, -4 },
              { 11474, 10, -4 },
              { 24172, 10, -4 },
              { -238, 10, -4 },
              { 2403, 10, -4 },
              { -3322, 10, -4 },
              { -29241, 10, -4 },
              { -20512, 10, -4 },
              { 7122, 10, -4 },
              { 11188, 10, -4 },
              { -934, 10, -4 },
              { 4812, 10, -4 },
              { 7018, 10, -4 },
              { -53, 10, -4 },
              { 6562, 10, -4 },
              { 6157, 10, -4 },
              { -13706, 10, -4 },
              { -10286, 10, -4 },
              { 16314, 10, -4 },
              { 22143, 10, -4 },
              { -1086, 10, -3 },
              { 13543, 10, -4 },
              { -3284, 10, -4 },
              { 16324, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.04.19"
                },
                value sval "02B414CA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 813299, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 10266, 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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                  "12423570 1 15296087156725096743",
                  "13024252 1 17385726841974968051",
                  "13140716 1 18334010631460605330",
                  "13299463 15 17832105645075246934",
                  "13538477 17 17846211211033815384",
                  "14142880 1 18122893480899746008",
                  "14181834 199 15724192419721131827",
                  "144361 1 14872951775948477759",
                  "14817 1 12805068732493194263",
                  "15881359 60 17823951537910472341",
                  "16945 1 18263095326629270114",
                  "22112679 90 16551171420625329143",
                  "2334 1 18191025814336690170",
                  "23419403 2 16743090084030996577",
                  "23559900 14 18409166594206503794",
                  "2748010 2 18262517129779337818",
                  "430814 3 17487052250275659955",
                  "5845 1 14454381254118173703"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 38539, 10, -2 },
                  { 439, 10, -2 },
                  { 263, 10, -2 },
                  { 214, 10, -2 },
                  { 373, 10, -2 },
                  { 23, 10, -2 },
                  { -11, 10, -1 },
                  { -34, 10, -2 },
                  { 85, 10, -2 },
                  { -18, 10, -2 },
                  { -25, 10, -2 },
                  { -123, 10, -2 },
                  { -5, 10, -2 },
                  { -14, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 76734, 10, -2 }
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              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2259, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.04.19"
            },
            value fval { 6, 10, -1 }
          },
          {
            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 {
          "13",
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          "12 0.43",
          "13 0.58",
          "14 0.29",
          "16 0.29",
          "2 -0.29",
          "3 -0.29",
          "4 -0.29",
          "5 -0.29",
          "6 -0.29",
          "7 -0.14",
          "8 -0.14"
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      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 8, 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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          "7 9 10 11 12 13 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}