PC-Compounds ::= {
  {
    id {
      id cid 74563
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
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      element {
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        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
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      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -3746, 10, -4 },
              { -26455, 10, -4 },
              { -16726, 10, -4 },
              { 2216, 10, -3 },
              { 9411, 10, -4 },
              { 34781, 10, -4 },
              { -3192, 10, -4 },
              { -16233, 10, -4 },
              { 22293, 10, -4 },
              { 22218, 10, -4 },
              { 9261, 10, -4 },
              { 9223, 10, -4 },
              { 35213, 10, -4 },
              { 43667, 10, -4 },
              { 3514, 10, -3 },
              { -35157, 10, -4 }
            },
            y {
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              { 499, 10, -3 },
              { -15787, 10, -4 },
              { 3855, 10, -4 },
              { -4547, 10, -4 },
              { -4657, 10, -4 },
              { 3799, 10, -4 },
              { -3658, 10, -4 },
              { 10616, 10, -4 },
              { 10209, 10, -4 },
              { -10716, 10, -4 },
              { -11156, 10, -4 },
              { -10847, 10, -4 },
              { 1728, 10, -4 },
              { -11256, 10, -4 },
              { 464, 10, -4 }
            },
            z {
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              { 119, 10, -4 },
              { -214, 10, -4 },
              { -93, 10, -4 },
              { 156, 10, -4 },
              { 51, 10, -4 },
              { -22, 10, -4 },
              { 133, 10, -4 },
              { 8542, 10, -4 },
              { -9033, 10, -4 },
              { 9213, 10, -4 },
              { -8583, 10, -4 },
              { 9068, 10, -4 },
              { -133, 10, -4 },
              { -8675, 10, -4 },
              { -25, 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 "0001234300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 54633, 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 { 25441, 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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                  "12932764 1 17385714803519201860",
                  "14325111 11 18410856581621041218",
                  "15310529 11 16226320434946222834",
                  "16714656 1 18411138017452461821",
                  "21040471 1 18338797806245645249",
                  "23552423 10 18187646963533174172",
                  "29004967 10 16773803601644928146",
                  "5460574 1 9295288339749180138"
                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 123, 10, -2 },
                  { 58, 10, -2 },
                  { 264, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
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                  { 1, 10, -2 },
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                  { -1, 10, -2 },
                  { -1, 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 { 274715, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 915, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
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              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
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            },
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              2,
              4,
              3
            }
          }
        }
      }
    },
    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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          "16 0.5",
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          "3 -0.57",
          "5 0.06",
          "7 0.51",
          "8 0.72"
        }
      },
      {
        urn {
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 hydrophobe",
          "3 2 3 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}