PC-Compounds ::= {
  {
    id {
      id cid 10667
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12
      },
      aid2 {
        5,
        9,
        4,
        5,
        7,
        6,
        8,
        9,
        10,
        13,
        11,
        14,
        12,
        15,
        10,
        16,
        12,
        17,
        18
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 14043, 10, -4 },
              { 33057, 10, -4 },
              { -3491, 10, -4 },
              { -643, 10, -3 },
              { 1062, 10, -3 },
              { 4255, 10, -4 },
              { -13699, 10, -4 },
              { -19842, 10, -4 },
              { 21345, 10, -4 },
              { 17217, 10, -4 },
              { -27003, 10, -4 },
              { -30072, 10, -4 },
              { 1392, 10, -4 },
              { -11486, 10, -4 },
              { -22488, 10, -4 },
              { 24962, 10, -4 },
              { -3499, 10, -3 },
              { -40449, 10, -4 }
            },
            y {
              { 2079, 10, -3 },
              { 1993, 10, -4 },
              { 4807, 10, -4 },
              { -8889, 10, -4 },
              { 9074, 10, -4 },
              { -1891, 10, -3 },
              { 14357, 10, -4 },
              { -12913, 10, -4 },
              { -1474, 10, -4 },
              { -15631, 10, -4 },
              { 10198, 10, -4 },
              { -3403, 10, -4 },
              { -29383, 10, -4 },
              { 24993, 10, -4 },
              { -23463, 10, -4 },
              { -23211, 10, -4 },
              { 17559, 10, -4 },
              { -6615, 10, -4 }
            },
            z {
              { -2, 10, -4 },
              { 5, 10, -4 },
              { -4, 10, -4 },
              { -5, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { 4, 10, -4 },
              { 5, 10, -4 },
              { 3, 10, -4 },
              { 1, 10, -4 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 8, 10, -4 },
              { 9, 10, -4 },
              { 7, 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 "000029AB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 280448, 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 { 20328, 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 {
                  "10967382 1 18410575097621879303",
                  "11206711 2 18409449197693912189",
                  "11471102 20 18338231566647884261",
                  "12524768 44 18053949454772896471",
                  "12696612 119 18409173190184182135",
                  "12897270 3 18410291432370077335",
                  "13380535 76 18409726248902170011",
                  "14325111 11 18410856529580364704",
                  "15775835 57 18410018706162698741",
                  "16945 1 18410856559808718055",
                  "17844478 74 18041573476818968441",
                  "17990270 104 18411137991688231603",
                  "193761 8 15672667277850794471",
                  "19973954 147 18410858750347423635",
                  "20201158 50 18410290302788579051",
                  "21040471 1 18122626321037853060",
                  "21501502 16 18337951182260667707",
                  "2334 1 17906452477987999877",
                  "23402655 69 18268696231131394589",
                  "23463225 33 18262796264194193682",
                  "23552423 10 18335139834081136471",
                  "23559900 14 18342751698258440310",
                  "241688 4 17906173949395829866",
                  "2748010 2 18050006897996148807",
                  "5084963 1 18202285848228444971",
                  "528886 8 18411132524205186099",
                  "53812653 166 18342451539235157312",
                  "63268167 104 18338800000820855505",
                  "66348 1 18410012177754295599"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 23522, 10, -2 },
                  { 416, 10, -2 },
                  { 198, 10, -2 },
                  { 6, 10, -1 },
                  { 1, 10, -1 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { 27, 10, -2 },
                  { 0, 10, 0 },
                  { -24, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { -2, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 51829, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1256, 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 {
          "18",
          "1 -0.57",
          "10 -0.14",
          "11 -0.15",
          "12 -0.15",
          "13 0.15",
          "14 0.15",
          "15 0.15",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "2 -0.57",
          "3 0.09",
          "4 0.03",
          "5 0.48",
          "6 -0.18",
          "7 -0.15",
          "8 -0.15",
          "9 0.56"
        }
      },
      {
        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 { 0, 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 {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "6 3 4 5 6 9 10 rings",
          "6 3 4 7 8 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}