PC-Compounds ::= {
  {
    id {
      id cid 57223857
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
        5,
        21,
        7,
        22,
        8,
        23,
        5,
        6,
        7,
        10,
        8,
        11,
        9,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 6,
        below 10,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 8,
        below 11,
        parity clockwise,
        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,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
            x {
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              { -10184, 10, -4 },
              { 31539, 10, -4 },
              { -609, 10, -3 },
              { 8662, 10, -4 },
              { -11382, 10, -4 },
              { -15097, 10, -4 },
              { 18456, 10, -4 },
              { -25682, 10, -4 },
              { -6377, 10, -4 },
              { 11757, 10, -4 },
              { -10822, 10, -4 },
              { -4977, 10, -4 },
              { -15657, 10, -4 },
              { -25242, 10, -4 },
              { 15992, 10, -4 },
              { 18697, 10, -4 },
              { -26853, 10, -4 },
              { -28267, 10, -4 },
              { -32885, 10, -4 },
              { 19114, 10, -4 },
              { -16249, 10, -4 },
              { 37543, 10, -4 }
            },
            y {
              { 4295, 10, -4 },
              { 23707, 10, -4 },
              { -274, 10, -3 },
              { -372, 10, -4 },
              { 2514, 10, -4 },
              { -13611, 10, -4 },
              { 11458, 10, -4 },
              { -8353, 10, -4 },
              { -16899, 10, -4 },
              { -1128, 10, -4 },
              { 12002, 10, -4 },
              { -13334, 10, -4 },
              { -21876, 10, -4 },
              { 12416, 10, -4 },
              { 10147, 10, -4 },
              { -12019, 10, -4 },
              { -16706, 10, -4 },
              { -16468, 10, -4 },
              { -27021, 10, -4 },
              { -10066, 10, -4 },
              { 6172, 10, -4 },
              { 30725, 10, -4 },
              { -983, 10, -3 }
            },
            z {
              { -14605, 10, -4 },
              { 4678, 10, -4 },
              { 4587, 10, -4 },
              { 3424, 10, -4 },
              { -476, 10, -4 },
              { -2525, 10, -4 },
              { -646, 10, -4 },
              { 3967, 10, -4 },
              { 1595, 10, -4 },
              { 14382, 10, -4 },
              { 4075, 10, -4 },
              { -13472, 10, -4 },
              { 759, 10, -4 },
              { -11542, 10, -4 },
              { 3228, 10, -4 },
              { 13979, 10, -4 },
              { -3099, 10, -4 },
              { 12468, 10, -4 },
              { -1686, 10, -4 },
              { -2992, 10, -4 },
              { -1658, 10, -3 },
              { 1758, 10, -4 },
              { 7457, 10, -4 }
            },
            data {
              {
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                  name "ID",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03692AB100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 144178, 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 { 35524, 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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                  "20711978 78 15338021670856422574",
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                  "21040471 1 18051705338513070965",
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                  "23552449 1 18341889688545580216",
                  "23552449 11 17840028777626413899",
                  "29004967 10 18120373426160741715"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16761, 10, -2 },
                  { 343, 10, -2 },
                  { 192, 10, -2 },
                  { 85, 10, -2 },
                  { 145, 10, -2 },
                  { 91, 10, -2 },
                  { -24, 10, -2 },
                  { -162, 10, -2 },
                  { 47, 10, -2 },
                  { -135, 10, -2 },
                  { 26, 10, -2 },
                  { 21, 10, -2 },
                  { 8, 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 { 302088, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1082, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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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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          "21 0.4",
          "22 0.4",
          "23 0.4",
          "3 -0.68",
          "5 0.28",
          "7 0.28",
          "8 0.28"
        }
      },
      {
        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 { 4, 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 9 hydrophobe"
        }
      }
    },
    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
    }
  }
}