PC-Compounds ::= {
  {
    id {
      id cid 19309
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        8,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
        4,
        6,
        7,
        17,
        5,
        5,
        8,
        10,
        7,
        7,
        9,
        11,
        12,
        13,
        14,
        15,
        16
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        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,
          16,
          17
        },
        conformers {
          {
            x {
              { 407, 10, -4 },
              { -15024, 10, -4 },
              { 13834, 10, -4 },
              { 12194, 10, -4 },
              { 7097, 10, -4 },
              { -10221, 10, -4 },
              { -7313, 10, -4 },
              { 22615, 10, -4 },
              { -23587, 10, -4 },
              { 15828, 10, -4 },
              { 18766, 10, -4 },
              { 25365, 10, -4 },
              { 31627, 10, -4 },
              { -26116, 10, -4 },
              { -31462, 10, -4 },
              { -2358, 10, -3 },
              { -916, 10, -3 }
            },
            y {
              { 14669, 10, -4 },
              { -17964, 10, -4 },
              { -17604, 10, -4 },
              { 6481, 10, -4 },
              { -7439, 10, -4 },
              { 5919, 10, -4 },
              { -7049, 10, -4 },
              { 1066, 10, -3 },
              { 12325, 10, -4 },
              { 74, 10, -2 },
              { 974, 10, -3 },
              { 21162, 10, -4 },
              { 4504, 10, -4 },
              { 17823, 10, -4 },
              { 4935, 10, -4 },
              { 19354, 10, -4 },
              { -25725, 10, -4 }
            },
            z {
              { 2581, 10, -4 },
              { -2448, 10, -4 },
              { 1311, 10, -4 },
              { 4034, 10, -4 },
              { 161, 10, -3 },
              { 384, 10, -4 },
              { -345, 10, -4 },
              { -6131, 10, -4 },
              { -996, 10, -4 },
              { 14319, 10, -4 },
              { -1635, 10, -3 },
              { -4704, 10, -4 },
              { -5327, 10, -4 },
              { 8124, 10, -4 },
              { -2782, 10, -4 },
              { -9385, 10, -4 },
              { -234, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00004B6D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 97485, 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 { 20297, 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 {
                  "12423570 1 9259956795936904944",
                  "16945 1 18339637944735196785",
                  "18185500 45 18410851032143532178",
                  "21040471 1 18411975841086691529",
                  "23552423 10 18334295379213061294",
                  "241688 4 16610267408632421803",
                  "2748010 2 18411700984591202550",
                  "29004967 10 17760933943903060993",
                  "5084963 1 17913479139189918305"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16761, 10, -2 },
                  { 27, 10, -1 },
                  { 187, 10, -2 },
                  { 67, 10, -2 },
                  { 21, 10, -2 },
                  { 58, 10, -2 },
                  { -2, 10, -2 },
                  { -84, 10, -2 },
                  { -37, 10, -2 },
                  { 11, 10, -2 },
                  { -7, 10, -2 },
                  { -11, 10, -2 },
                  { -7, 10, -2 },
                  { -21, 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 { 343216, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 981, 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 {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.36",
          "17 0.45",
          "2 -0.53",
          "3 -0.57",
          "4 0.34",
          "5 0.49",
          "6 -0.06",
          "7 0.09",
          "9 0.14"
        }
      },
      {
        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 { 4, 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"
        },
        value slist {
          "4",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "5 1 4 5 6 7 rings"
        }
      }
    },
    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 7
    }
  }
}