PC-Compounds ::= {
  {
    id {
      id cid 6268
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        s,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        6,
        13,
        8,
        14,
        9,
        15,
        8,
        9,
        7,
        8,
        10,
        9,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 8,
        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
        },
        conformers {
          {
            x {
              { -21837, 10, -4 },
              { -5126, 10, -4 },
              { 21159, 10, -4 },
              { -186, 10, -2 },
              { 21858, 10, -4 },
              { -7459, 10, -4 },
              { 4558, 10, -4 },
              { -11255, 10, -4 },
              { 16702, 10, -4 },
              { -5452, 10, -4 },
              { 7225, 10, -4 },
              { 2463, 10, -4 },
              { -16402, 10, -4 },
              { -7425, 10, -4 },
              { 28956, 10, -4 }
            },
            y {
              { -17343, 10, -4 },
              { 1664, 10, -3 },
              { 4378, 10, -4 },
              { 11151, 10, -4 },
              { -2098, 10, -4 },
              { -6622, 10, -4 },
              { -11099, 10, -4 },
              { 769, 10, -3 },
              { -2696, 10, -4 },
              { -7328, 10, -4 },
              { -21548, 10, -4 },
              { -10256, 10, -4 },
              { -28757, 10, -4 },
              { 25889, 10, -4 },
              { 9886, 10, -4 }
            },
            z {
              { 621, 10, -4 },
              { 9013, 10, -4 },
              { -11559, 10, -4 },
              { -835, 10, -3 },
              { 10203, 10, -4 },
              { 4219, 10, -4 },
              { -4074, 10, -4 },
              { 812, 10, -4 },
              { -886, 10, -4 },
              { 14964, 10, -4 },
              { -2101, 10, -4 },
              { -14817, 10, -4 },
              { 5099, 10, -4 },
              { 669, 10, -3 },
              { -9305, 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 "0000187C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 124792, 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 { 30566, 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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                  "20653091 64 17543369592586327123",
                  "21040471 1 18195249910055474697",
                  "21922407 69 17168437037867974770",
                  "23235685 24 18268438931691980340",
                  "23552423 10 18187650171721387122",
                  "23552449 1 18413101779605794947",
                  "23552449 11 17838897384414325283",
                  "24536 1 18268157465399922510",
                  "29004967 10 17704071836673669043",
                  "5084963 1 18190746319065634974"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16559, 10, -2 },
                  { 304, 10, -2 },
                  { 166, 10, -2 },
                  { 97, 10, -2 },
                  { 53, 10, -2 },
                  { 31, 10, -2 },
                  { -2, 10, -2 },
                  { -79, 10, -2 },
                  { -22, 10, -2 },
                  { -101, 10, -2 },
                  { 8, 10, -2 },
                  { 3, 10, -1 },
                  { 15, 10, -2 },
                  { 6, 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 { 307306, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1048, 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 {
              1,
              11,
              9,
              3,
              10,
              13,
              2,
              8,
              6,
              4,
              12,
              5,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.41",
          "13 0.18",
          "14 0.5",
          "15 0.5",
          "2 -0.65",
          "3 -0.65",
          "4 -0.57",
          "5 -0.57",
          "6 0.29",
          "7 0.06",
          "8 0.66",
          "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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 2 4 8 anion",
          "3 3 5 9 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
    }
  }
}