PC-Compound ::= {
  id {
    id cid 676694
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22
    },
    element {
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      13,
      13,
      13
    },
    aid2 {
      12,
      13,
      12,
      4,
      10,
      14,
      5,
      6,
      7,
      8,
      9,
      12,
      10,
      15,
      11,
      16,
      11,
      17,
      18,
      19,
      20,
      21,
      22
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      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,
        20,
        21,
        22
      },
      conformers {
        {
          x {
            { -28744, 10, -4 },
            { -1843, 10, -3 },
            { 10096, 10, -4 },
            { 722, 10, -3 },
            { 19414, 10, -4 },
            { -5117, 10, -4 },
            { 2969, 10, -3 },
            { 19315, 10, -4 },
            { -4967, 10, -4 },
            { 23649, 10, -4 },
            { 7049, 10, -4 },
            { -17685, 10, -4 },
            { -4149, 10, -3 },
            { 3208, 10, -4 },
            { 4036, 10, -3 },
            { 28607, 10, -4 },
            { -14168, 10, -4 },
            { 27784, 10, -4 },
            { 6918, 10, -4 },
            { -42592, 10, -4 },
            { -49251, 10, -4 },
            { -42605, 10, -4 }
          },
          y {
            { -3997, 10, -4 },
            { 16478, 10, -4 },
            { 1696, 10, -3 },
            { 3496, 10, -4 },
            { -3312, 10, -4 },
            { -311, 10, -3 },
            { 6531, 10, -4 },
            { -17401, 10, -4 },
            { -17086, 10, -4 },
            { 18893, 10, -4 },
            { -24143, 10, -4 },
            { 4159, 10, -4 },
            { 2531, 10, -4 },
            { 24357, 10, -4 },
            { 4772, 10, -4 },
            { -23027, 10, -4 },
            { -2288, 10, -3 },
            { 2888, 10, -3 },
            { -35011, 10, -4 },
            { 8649, 10, -4 },
            { -5167, 10, -4 },
            { 8646, 10, -4 }
          },
          z {
            { 6, 10, -4 },
            { -8, 10, -4 },
            { -4, 10, -4 },
            { -3, 10, -4 },
            { 3, 10, -4 },
            { -1, 10, -3 },
            { 9, 10, -4 },
            { 2, 10, -4 },
            { -6, 10, -4 },
            { 3, 10, -4 },
            { 0, 10, 0 },
            { -5, 10, -4 },
            { 13, 10, -4 },
            { -9, 10, -4 },
            { 15, 10, -4 },
            { 6, 10, -4 },
            { -7, 10, -4 },
            { 4, 10, -4 },
            { 2, 10, -4 },
            { 9016, 10, -4 },
            { 21, 10, -4 },
            { -899, 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 "000A535600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 29391, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 25463, 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 {
                "1 1 18411135840088854118",
                "10465860 228 18269847427878541721",
                "10608611 8 18262796259952142861",
                "10967382 1 18410575093263563013",
                "10980938 120 18411136913798867051",
                "11471102 20 18410569557478025517",
                "13380535 76 18338232768859211242",
                "13380536 305 18411143532412197934",
                "13897977 150 18410009979068676139",
                "14251717 144 18411412904429531375",
                "14325111 11 18410574015548668001",
                "14911166 2 18340217344840422206",
                "15219456 202 18261106319217431197",
                "15442244 35 17908425753810638753",
                "15775835 57 18271810159028519053",
                "16945 1 18410856572677828166",
                "17990270 104 18194119616444885899",
                "18186145 218 18343589538054394493",
                "19021347 11 18410292497316413754",
                "193761 8 16825588086820989834",
                "19973954 147 18266741281617754713",
                "20559304 39 18339922610672005498",
                "20645477 70 18340482262834595599",
                "20871998 22 17982171115372122014",
                "21040471 1 18338517572735918784",
                "21501502 16 18266180522219032145",
                "21524375 3 18339640148084970690",
                "2334 1 17834396000636307142",
                "23402539 116 18271796986353435348",
                "23402655 69 18341887468659372645",
                "23463225 33 18335134255103358786",
                "23552423 10 18338237038035357547",
                "241688 4 17546731452403929906",
                "25 1 18410012156253085518",
                "2748010 2 18122339086647129222",
                "449060 62 18412549816553412529",
                "5084963 1 18202846534681308291",
                "528862 383 18335695027144507058",
                "528886 8 18339074990539367440",
                "53812653 166 18342453789882403432",
                "581208 293 18411975871367474031",
                "63268167 104 18340489962982762016",
                "7364860 26 18342739568231910030",
                "7832392 63 17909550554126862193",
                "81228 2 17473534132637699474"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 25081, 10, -2 },
                { 493, 10, -2 },
                { 228, 10, -2 },
                { 6, 10, -1 },
                { 461, 10, -2 },
                { 62, 10, -2 },
                { 0, 10, 0 },
                { -158, 10, -2 },
                { 0, 10, 0 },
                { -119, 10, -2 },
                { 0, 10, 0 },
                { -3, 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 { 54849, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1377, 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,
            3,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "18",
        "1 -0.43",
        "10 -0.3",
        "11 -0.15",
        "12 0.63",
        "13 0.28",
        "14 0.27",
        "15 0.15",
        "16 0.15",
        "17 0.15",
        "18 0.15",
        "19 0.15",
        "2 -0.57",
        "3 0.03",
        "4 -0.15",
        "6 0.09",
        "7 -0.15",
        "8 -0.15",
        "9 -0.15"
      }
    },
    {
      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 "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "5",
        "1 2 acceptor",
        "1 3 cation",
        "1 3 donor",
        "5 3 4 5 7 10 rings",
        "6 4 5 6 8 9 11 rings"
      }
    }
  },
  count {
    heavy-atom 13,
    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
  }
}