PC-Compounds ::= {
  {
    id {
      id cid 44204857
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
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        3,
        7,
        8,
        6,
        19,
        6,
        7,
        9,
        8,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 7,
        bottom 6,
        below 9,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 8,
        below 10,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
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              { -16831, 10, -4 },
              { -19822, 10, -4 },
              { 13313, 10, -4 },
              { 6812, 10, -4 },
              { 3451, 10, -4 },
              { -5291, 10, -4 },
              { -10293, 10, -4 },
              { 19367, 10, -4 },
              { 3263, 10, -4 },
              { -7269, 10, -4 },
              { -3815, 10, -4 },
              { -10576, 10, -4 },
              { -13093, 10, -4 },
              { 28097, 10, -4 },
              { 18191, 10, -4 },
              { 21691, 10, -4 },
              { 11297, 10, -4 },
              { 10687, 10, -4 }
            },
            y {
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              { -8835, 10, -4 },
              { 3778, 10, -4 },
              { 18273, 10, -4 },
              { -5304, 10, -4 },
              { 9277, 10, -4 },
              { -14224, 10, -4 },
              { 13166, 10, -4 },
              { -10205, 10, -4 },
              { 10114, 10, -4 },
              { -14972, 10, -4 },
              { -2433, 10, -3 },
              { 13483, 10, -4 },
              { 23144, 10, -4 },
              { -4201, 10, -4 },
              { -9799, 10, -4 },
              { -20536, 10, -4 },
              { -15163, 10, -4 },
              { 27245, 10, -4 }
            },
            z {
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              { 3138, 10, -4 },
              { -3639, 10, -4 },
              { 829, 10, -4 },
              { -363, 10, -4 },
              { -4029, 10, -4 },
              { -3431, 10, -4 },
              { 1313, 10, -4 },
              { -7554, 10, -4 },
              { -14975, 10, -4 },
              { -14187, 10, -4 },
              { 519, 10, -4 },
              { 1227, 10, -3 },
              { -2224, 10, -4 },
              { -4763, 10, -4 },
              { -1843, 10, -3 },
              { -473, 10, -3 },
              { 16028, 10, -4 },
              { -185, 10, -3 }
            },
            data {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "02A2833900000001"
              },
              {
                urn {
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                  name "MMFF94 NoEstat",
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 203032, 10, -4 }
              },
              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25381, 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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                  "16714656 1 18051141297706560886",
                  "18185500 45 18116995472820663963",
                  "21040471 1 17617936928940318877",
                  "241688 4 17548415904075004371",
                  "24536 1 18271796930523875157",
                  "29004967 10 18200603492543556686",
                  "5084963 1 17917145009793892751",
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                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
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                  release "2012.01.18"
                },
                value fvec {
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                  { 173, 10, -2 },
                  { 87, 10, -2 },
                  { 3, 10, -2 },
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                  { -21, 10, -2 },
                  { -28, 10, -2 },
                  { 29, 10, -2 },
                  { 0, 10, 0 },
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                  { -25, 10, -2 },
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              },
              {
                urn {
                  label "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 31738, 10, -2 }
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 976, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              2
            }
          }
        }
      }
    },
    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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          "19 0.4",
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          "5 0.28",
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          "7 0.28",
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        }
      },
      {
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          software "OEChem",
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          release "2012.01.18"
        },
        value fval { 12, 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"
        },
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          "1 4 acceptor",
          "1 4 donor",
          "6 2 3 5 6 7 8 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}