PC-Compounds ::= {
  {
    id {
      id cid 6321
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        s,
        s,
        s,
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        7,
        7,
        7,
        8,
        8,
        9,
        9
      },
      aid2 {
        4,
        5,
        6,
        8,
        7,
        15,
        9,
        17,
        16,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 8,
        bottom 9,
        below 10,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 15989, 10, -4 },
              { -222, 10, -2 },
              { -31353, 10, -4 },
              { 28604, 10, -4 },
              { 16978, 10, -4 },
              { 14404, 10, -4 },
              { -10425, 10, -4 },
              { 3264, 10, -4 },
              { -15261, 10, -4 },
              { -9875, 10, -4 },
              { 6373, 10, -4 },
              { 3156, 10, -4 },
              { -8457, 10, -4 },
              { -15968, 10, -4 },
              { -16194, 10, -4 },
              { 31035, 10, -4 },
              { -27548, 10, -4 }
            },
            y {
              { 2136, 10, -4 },
              { -18968, 10, -4 },
              { 13514, 10, -4 },
              { -6861, 10, -4 },
              { 3885, 10, -4 },
              { 13442, 10, -4 },
              { -5227, 10, -4 },
              { -9643, 10, -4 },
              { 7722, 10, -4 },
              { -376, 10, -3 },
              { -18983, 10, -4 },
              { -11155, 10, -4 },
              { 15996, 10, -4 },
              { 6568, 10, -4 },
              { -27973, 10, -4 },
              { -14439, 10, -4 },
              { 15001, 10, -4 }
            },
            z {
              { 685, 10, -4 },
              { -628, 10, -4 },
              { 2082, 10, -4 },
              { -44, 10, -2 },
              { 15052, 10, -4 },
              { -8269, 10, -4 },
              { 2478, 10, -4 },
              { -2762, 10, -4 },
              { -4236, 10, -4 },
              { 13329, 10, -4 },
              { 207, 10, -3 },
              { -13618, 10, -4 },
              { -2192, 10, -4 },
              { -15107, 10, -4 },
              { 7292, 10, -4 },
              { 1421, 10, -4 },
              { 14856, 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 "000018B100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 129401, 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 { 20351, 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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                  "14252887 29 10954325990304076397",
                  "14390081 3 18060128804889801001",
                  "19973954 147 18338517550886704941",
                  "20653091 64 17750506450614072384",
                  "207724 885 18188496748482310184",
                  "21028194 46 18202000976359994369",
                  "21040471 1 18339640045068994117",
                  "23235685 24 18338233752359210333",
                  "23552423 10 18260829344807478759",
                  "24536 1 18336534027578222086",
                  "29004967 10 15913063035537614950",
                  "3248919 1 18337099163733365535",
                  "5084963 1 18270969045370687114"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 17916, 10, -2 },
                  { 438, 10, -2 },
                  { 177, 10, -2 },
                  { 92, 10, -2 },
                  { 27, 10, -2 },
                  { 43, 10, -2 },
                  { 22, 10, -2 },
                  { -76, 10, -2 },
                  { 8, 10, -2 },
                  { 138, 10, -2 },
                  { -14, 10, -2 },
                  { -37, 10, -2 },
                  { -16, 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 { 301581, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1234, 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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              8,
              11,
              3,
              13,
              12,
              5,
              4,
              7,
              2,
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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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          "1 1.38",
          "15 0.18",
          "16 0.5",
          "17 0.18",
          "2 -0.41",
          "3 -0.41",
          "4 -0.68",
          "5 -0.65",
          "6 -0.65",
          "7 0.23",
          "8 0.11",
          "9 0.23"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          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 {
          "4",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "4 1 4 5 6 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}