PC-Compounds ::= {
  {
    id {
      id cid 441
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        4,
        14,
        7,
        15,
        7,
        5,
        6,
        8,
        7,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 8,
        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 {
              { -11912, 10, -4 },
              { 22179, 10, -4 },
              { 14928, 10, -4 },
              { -12195, 10, -4 },
              { -285, 10, -4 },
              { -25539, 10, -4 },
              { 12823, 10, -4 },
              { -11481, 10, -4 },
              { -96, 10, -4 },
              { -1041, 10, -4 },
              { -26358, 10, -4 },
              { -26798, 10, -4 },
              { -3385, 10, -3 },
              { -19329, 10, -4 },
              { 30683, 10, -4 }
            },
            y {
              { -10116, 10, -4 },
              { 6902, 10, -4 },
              { -9861, 10, -4 },
              { -146, 10, -3 },
              { 8048, 10, -4 },
              { 5867, 10, -4 },
              { 619, 10, -4 },
              { -7706, 10, -4 },
              { 14851, 10, -4 },
              { 14024, 10, -4 },
              { 12712, 10, -4 },
              { 11588, 10, -4 },
              { -1254, 10, -4 },
              { -16345, 10, -4 },
              { 2013, 10, -4 }
            },
            z {
              { -8852, 10, -4 },
              { -6257, 10, -4 },
              { 7245, 10, -4 },
              { 2479, 10, -4 },
              { 1743, 10, -4 },
              { 2367, 10, -4 },
              { 1275, 10, -4 },
              { 11456, 10, -4 },
              { 10317, 10, -4 },
              { -7428, 10, -4 },
              { 10863, 10, -4 },
              { -6892, 10, -4 },
              { 2824, 10, -4 },
              { -7987, 10, -4 },
              { -6366, 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 "000001B900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 51821, 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 { 2543, 10, -2 }
              },
              {
                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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                  "14390081 3 18410576222845730401",
                  "16714656 1 18130797749774467005",
                  "18185500 45 18411129260035289802",
                  "20096714 4 18410014363818926217",
                  "21040471 1 17917429774673237153",
                  "24536 1 17531232972384253889",
                  "29004967 10 17312828168776018609",
                  "5460574 1 10087641485700540129"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12645, 10, -2 },
                  { 313, 10, -2 },
                  { 102, 10, -2 },
                  { 8, 10, -1 },
                  { 46, 10, -2 },
                  { 1, 10, -1 },
                  { -3, 10, -2 },
                  { -43, 10, -2 },
                  { -6, 10, -2 },
                  { -1, 10, -2 },
                  { -5, 10, -2 },
                  { -7, 10, -2 },
                  { 11, 10, -2 },
                  { -4, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 231078, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 809, 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 {
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              11,
              3,
              6,
              10,
              12,
              5,
              8,
              9,
              4,
              2,
              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 {
          "8",
          "1 -0.68",
          "14 0.4",
          "15 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 0.28",
          "5 0.06",
          "7 0.66"
        }
      },
      {
        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 { 2, 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 {
          "5",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 7 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}