PC-Compounds ::= {
  {
    id {
      id cid 5460407
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8
      },
      aid2 {
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        14,
        7,
        15,
        8,
        16,
        9,
        17,
        9,
        7,
        8,
        10,
        9,
        11,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 8,
        bottom 7,
        below 10,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 9,
        bottom 6,
        below 11,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17
        },
        conformers {
          {
            x {
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              { 7376, 10, -4 },
              { -28592, 10, -4 },
              { 14754, 10, -4 },
              { 21119, 10, -4 },
              { -9026, 10, -4 },
              { 5861, 10, -4 },
              { -14947, 10, -4 },
              { 14728, 10, -4 },
              { -14758, 10, -4 },
              { 9465, 10, -4 },
              { -14185, 10, -4 },
              { -9773, 10, -4 },
              { -7738, 10, -4 },
              { 16552, 10, -4 },
              { -33353, 10, -4 },
              { 20452, 10, -4 }
            },
            y {
              { -13404, 10, -4 },
              { 17974, 10, -4 },
              { 1101, 10, -4 },
              { -16077, 10, -4 },
              { 3655, 10, -4 },
              { 6, 10, -2 },
              { 3855, 10, -4 },
              { 4825, 10, -4 },
              { -2529, 10, -4 },
              { 561, 10, -3 },
              { 84, 10, -3 },
              { 15635, 10, -4 },
              { -152, 10, -4 },
              { -15963, 10, -4 },
              { 2016, 10, -3 },
              { 5433, 10, -4 },
              { -20132, 10, -4 }
            },
            z {
              { -8018, 10, -4 },
              { -6861, 10, -4 },
              { 7984, 10, -4 },
              { 1521, 10, -4 },
              { 10724, 10, -4 },
              { -6426, 10, -4 },
              { -8211, 10, -4 },
              { 6978, 10, -4 },
              { 2309, 10, -4 },
              { -14328, 10, -4 },
              { -18106, 10, -4 },
              { 8501, 10, -4 },
              { 1524, 10, -3 },
              { -16707, 10, -4 },
              { -9229, 10, -4 },
              { 697, 10, -4 },
              { 84, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "005351B700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 97829, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45754, 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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                  "21040471 1 17774739613875733445",
                  "21922407 69 18195530513280450785",
                  "23552333 60 17902780100788387335",
                  "23552449 11 17458634448932973841",
                  "24536 1 17988646358132451213",
                  "29004967 10 17968093097085369680",
                  "5084963 1 17630634265617483869"
                }
              },
              {
                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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                  { 135, 10, -2 },
                  { 105, 10, -2 },
                  { 116, 10, -2 },
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                  { 3, 10, -2 },
                  { 16, 10, -2 },
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                  { -41, 10, -2 },
                  { -29, 10, -2 },
                  { 4, 10, -2 },
                  { -9, 10, -2 },
                  { -24, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 294862, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 958, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              1,
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              18,
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              5,
              7,
              14,
              6,
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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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          "14 0.4",
          "15 0.4",
          "16 0.4",
          "17 0.5",
          "2 -0.68",
          "3 -0.68",
          "4 -0.65",
          "5 -0.57",
          "6 0.28",
          "7 0.34",
          "8 0.28",
          "9 0.66"
        }
      },
      {
        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 { 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 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      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
    }
  }
}