PC-Compounds ::= {
  {
    id {
      id cid 648
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
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        17,
        9,
        10,
        11,
        7,
        10,
        15,
        9,
        10,
        16,
        8,
        11,
        12,
        9,
        13,
        14
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 11,
        below 12,
        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 {
              { 30312, 10, -4 },
              { -12603, 10, -4 },
              { -20592, 10, -4 },
              { 14476, 10, -4 },
              { -119, 10, -3 },
              { -16004, 10, -4 },
              { 8424, 10, -4 },
              { 1865, 10, -4 },
              { -933, 10, -3 },
              { -13076, 10, -4 },
              { 17718, 10, -4 },
              { 14044, 10, -4 },
              { -2612, 10, -4 },
              { 9208, 10, -4 },
              { 136, 10, -3 },
              { -24161, 10, -4 },
              { 36558, 10, -4 }
            },
            y {
              { -906, 10, -4 },
              { -24856, 10, -4 },
              { 20383, 10, -4 },
              { 6333, 10, -4 },
              { 12152, 10, -4 },
              { -207, 10, -3 },
              { 1452, 10, -4 },
              { -12197, 10, -4 },
              { -13809, 10, -4 },
              { 10854, 10, -4 },
              { 2664, 10, -4 },
              { 3489, 10, -4 },
              { -13648, 10, -4 },
              { -20169, 10, -4 },
              { 21377, 10, -4 },
              { -3057, 10, -4 },
              { -197, 10, -4 }
            },
            z {
              { 703, 10, -4 },
              { -4777, 10, -4 },
              { -1509, 10, -4 },
              { -14007, 10, -4 },
              { 7563, 10, -4 },
              { -3751, 10, -4 },
              { 887, 10, -3 },
              { 9573, 10, -4 },
              { -467, 10, -4 },
              { 612, 10, -4 },
              { -281, 10, -3 },
              { 18057, 10, -4 },
              { 19481, 10, -4 },
              { 7964, 10, -4 },
              { 10962, 10, -4 },
              { -9733, 10, -4 },
              { -6828, 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 "0000028800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 205499, 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 { 40694, 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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                  "10702982 57 18261672562930609974",
                  "12138202 97 18343586209570629036",
                  "12423570 1 12625797991522146186",
                  "12716758 59 18343298137450317986",
                  "13024252 1 17313678173032042522",
                  "16945 1 18411411838887193298",
                  "18185500 45 18187354450279581186",
                  "20653085 51 18115327591354820548",
                  "21040471 1 18267573633231170633",
                  "241688 4 15745849994348475595",
                  "29004967 10 16414929650563590954",
                  "4369600 1 17701240448219303233",
                  "5084963 1 17458343060971134348",
                  "528862 383 17900540069137412555"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 19294, 10, -2 },
                  { 276, 10, -2 },
                  { 2, 10, 0 },
                  { 98, 10, -2 },
                  { 15, 10, -1 },
                  { 55, 10, -2 },
                  { 4, 10, -2 },
                  { -53, 10, -2 },
                  { 47, 10, -2 },
                  { -154, 10, -2 },
                  { 13, 10, -2 },
                  { 27, 10, -2 },
                  { 0, 10, 0 },
                  { -27, 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 { 397524, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 108, 10, 0 }
              }
            }
          }
        },
        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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              6,
              3,
              7,
              5,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.65",
          "10 0.69",
          "11 0.66",
          "15 0.37",
          "16 0.37",
          "17 0.5",
          "2 -0.57",
          "3 -0.57",
          "4 -0.57",
          "5 -0.73",
          "6 -0.49",
          "7 0.36",
          "8 0.06",
          "9 0.57"
        }
      },
      {
        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 { 18, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "3 1 4 11 anion",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 5
    }
  }
}