PC-Compounds ::= {
  {
    id {
      id cid 70
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8
      },
      aid2 {
        8,
        9,
        19,
        9,
        5,
        6,
        7,
        10,
        8,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        9
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          19
        },
        conformers {
          {
            x {
              { -6278, 10, -4 },
              { -28398, 10, -4 },
              { -1875, 10, -3 },
              { 19631, 10, -4 },
              { 6568, 10, -4 },
              { 19732, 10, -4 },
              { 31605, 10, -4 },
              { -5704, 10, -4 },
              { -18405, 10, -4 },
              { 20614, 10, -4 },
              { 6718, 10, -4 },
              { 5692, 10, -4 },
              { 18426, 10, -4 },
              { 29241, 10, -4 },
              { 11778, 10, -4 },
              { 31192, 10, -4 },
              { 41009, 10, -4 },
              { 31856, 10, -4 },
              { -36822, 10, -4 }
            },
            y {
              { -15199, 10, -4 },
              { -5176, 10, -4 },
              { 15548, 10, -4 },
              { -1827, 10, -4 },
              { 5557, 10, -4 },
              { -685, 10, -3 },
              { 74, 10, -2 },
              { -3163, 10, -4 },
              { 3709, 10, -4 },
              { -1051, 10, -3 },
              { 9245, 10, -4 },
              { 14237, 10, -4 },
              { 1409, 10, -4 },
              { -11776, 10, -4 },
              { -14143, 10, -4 },
              { 16209, 10, -4 },
              { 2155, 10, -4 },
              { 10858, 10, -4 },
              { -1081, 10, -4 }
            },
            z {
              { -5329, 10, -4 },
              { 1526, 10, -4 },
              { 3508, 10, -4 },
              { -1514, 10, -4 },
              { -4798, 10, -4 },
              { 12946, 10, -4 },
              { -3864, 10, -4 },
              { -3305, 10, -4 },
              { 83, 10, -3 },
              { -815, 10, -3 },
              { -15117, 10, -4 },
              { 1835, 10, -4 },
              { 20023, 10, -4 },
              { 1525, 10, -3 },
              { 14754, 10, -4 },
              { 2633, 10, -4 },
              { -1868, 10, -4 },
              { -14253, 10, -4 },
              { 444, 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 "0000004600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 108853, 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 { 25441, 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 {
                  "10857977 72 18130503119555411499",
                  "11062470 55 14201395010293482743",
                  "12932741 1 16271920562637528150",
                  "12932764 1 16773791485215093262",
                  "14325111 11 18341618087677434596",
                  "14390081 3 18272931639519710472",
                  "15310529 11 17530956986402049844",
                  "20645464 45 17274805979014632834",
                  "20871998 184 17915467296641805783",
                  "21040471 1 18201717310570109222",
                  "23235685 24 18131635581808376444",
                  "23552423 10 18264773164251753422",
                  "29004967 10 15863791681834751028",
                  "369184 2 17458338628638731413",
                  "5084963 1 17704078382140297165"
                }
              },
              {
                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 },
                  { 429, 10, -2 },
                  { 122, 10, -2 },
                  { 88, 10, -2 },
                  { 51, 10, -2 },
                  { 2, 10, -2 },
                  { 16, 10, -2 },
                  { 61, 10, -2 },
                  { 34, 10, -2 },
                  { -19, 10, -2 },
                  { 5, 10, -2 },
                  { 3, 10, -1 },
                  { -15, 10, -2 },
                  { -55, 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 { 316387, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1038, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              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 {
          "7",
          "1 -0.57",
          "19 0.5",
          "2 -0.65",
          "3 -0.57",
          "5 0.06",
          "8 0.51",
          "9 0.72"
        }
      },
      {
        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 { 3, 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 2 acceptor",
          "1 3 acceptor",
          "3 2 3 9 anion",
          "3 4 6 7 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 9,
      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 2
    }
  }
}