PC-Compounds ::= {
  {
    id {
      id cid 788106
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        16,
        16,
        16
      },
      aid2 {
        8,
        22,
        10,
        15,
        16,
        15,
        9,
        10,
        17,
        7,
        8,
        11,
        10,
        12,
        9,
        15,
        13,
        18,
        14,
        19,
        14,
        20,
        21,
        23,
        24,
        25
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          23,
          24,
          25
        },
        conformers {
          {
            x {
              { -6303, 10, -4 },
              { 8003, 10, -4 },
              { -32819, 10, -4 },
              { -3069, 10, -3 },
              { -806, 10, -3 },
              { 11749, 10, -4 },
              { 15493, 10, -4 },
              { -256, 10, -3 },
              { -11725, 10, -4 },
              { 5005, 10, -4 },
              { 21872, 10, -4 },
              { 28973, 10, -4 },
              { 35325, 10, -4 },
              { 38863, 10, -4 },
              { -26072, 10, -4 },
              { -47053, 10, -4 },
              { -15496, 10, -4 },
              { 1944, 10, -3 },
              { 31939, 10, -4 },
              { 43045, 10, -4 },
              { 49331, 10, -4 },
              { -15971, 10, -4 },
              { -49813, 10, -4 },
              { -51263, 10, -4 },
              { -51037, 10, -4 }
            },
            y {
              { -23735, 10, -4 },
              { 29048, 10, -4 },
              { 6681, 10, -4 },
              { -13924, 10, -4 },
              { 12595, 10, -4 },
              { -6844, 10, -4 },
              { 6697, 10, -4 },
              { -10468, 10, -4 },
              { -654, 10, -4 },
              { 17158, 10, -4 },
              { -16519, 10, -4 },
              { 10465, 10, -4 },
              { -12761, 10, -4 },
              { 696, 10, -4 },
              { -366, 10, -3 },
              { 5225, 10, -4 },
              { 19492, 10, -4 },
              { -2711, 10, -3 },
              { 20909, 10, -4 },
              { -2037, 10, -3 },
              { 3575, 10, -4 },
              { -24509, 10, -4 },
              { -3544, 10, -4 },
              { 14135, 10, -4 },
              { 4427, 10, -4 }
            },
            z {
              { -602, 10, -4 },
              { 1694, 10, -4 },
              { -4189, 10, -4 },
              { 6147, 10, -4 },
              { 1552, 10, -4 },
              { -263, 10, -4 },
              { 257, 10, -4 },
              { 163, 10, -4 },
              { 1044, 10, -4 },
              { 1226, 10, -4 },
              { -1179, 10, -4 },
              { -126, 10, -4 },
              { -1563, 10, -4 },
              { -1037, 10, -4 },
              { 1429, 10, -4 },
              { -4552, 10, -4 },
              { 2207, 10, -4 },
              { -1604, 10, -4 },
              { 272, 10, -4 },
              { -2272, 10, -4 },
              { -1337, 10, -4 },
              { -627, 10, -4 },
              { -10487, 10, -4 },
              { -9284, 10, -4 },
              { 5608, 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 "000C068A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 463815, 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 { 3047, 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 {
                  "10219947 1 18343867701421383374",
                  "10608611 8 18336545035621697057",
                  "10967382 1 18411138000425774786",
                  "11132069 177 18413383250567262602",
                  "11401426 45 18342730819219718380",
                  "11471102 20 18411133632296166452",
                  "116883 192 18055076454222729724",
                  "12032990 46 18411145722877245266",
                  "12654215 9 18409163316233905116",
                  "13140716 1 18051975019736486032",
                  "13571099 22 18342457040919367197",
                  "14115302 16 18113910359173033678",
                  "14251717 144 18412822465187609783",
                  "14648413 74 18120655987669187296",
                  "14911166 2 18411420604862632134",
                  "14993402 34 18342741810099161686",
                  "15196674 1 18410293635540749958",
                  "15219456 202 18335703875051287467",
                  "15536298 74 18272088301268766112",
                  "15848700 24 18343295938332181932",
                  "16945 1 18340207513254229296",
                  "18186145 218 18341622498703844983",
                  "193761 8 17835240425825031890",
                  "200 152 17917706885984352079",
                  "20201158 50 18409730642574358682",
                  "20510252 161 18200873946977129520",
                  "20511035 2 17984981763381624708",
                  "20588541 1 18410295830522089942",
                  "20606313 2 18411979143895228807",
                  "20645477 70 18341892952768451511",
                  "21029758 11 18343861108636365936",
                  "21267235 1 18339370681794913942",
                  "221490 88 18192997234511995011",
                  "2334 1 18339928117047049128",
                  "23402539 116 18271796913513123118",
                  "23402655 69 18340757140862865461",
                  "23463225 33 18410014321233139622",
                  "23559900 14 18411419497626421166",
                  "25 1 18262230020085090007",
                  "2748010 2 18339642231175790332",
                  "3071541 158 18333734649494176580",
                  "335352 9 18410573950839250934",
                  "34934 24 18411974797889543514",
                  "4072396 5 18191286222182439250",
                  "5104073 3 18409449214847473067",
                  "528886 8 18411976957725330610",
                  "537710 114 18410016528756860548",
                  "53812653 166 18412821421468436832",
                  "63268167 104 18412269462167397593",
                  "69090 78 18341889701588861095",
                  "7364860 26 18197781218062494760",
                  "7832392 63 18341889753101951910",
                  "81228 2 18123483673983401360",
                  "8809292 202 18259990379107710955"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 30081, 10, -2 },
                  { 679, 10, -2 },
                  { 221, 10, -2 },
                  { 64, 10, -2 },
                  { 416, 10, -2 },
                  { 54, 10, -2 },
                  { 1, 10, -2 },
                  { -46, 10, -2 },
                  { 78, 10, -2 },
                  { -6, 10, -1 },
                  { -12, 10, -2 },
                  { 11, 10, -2 },
                  { -2, 10, -2 },
                  { 33, 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 { 656046, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1617, 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 "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.53",
          "10 0.54",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.71",
          "16 0.28",
          "17 0.37",
          "18 0.15",
          "19 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.45",
          "3 -0.43",
          "4 -0.57",
          "5 -0.54",
          "6 0.03",
          "7 0.09",
          "8 0.05",
          "9 0.12"
        }
      },
      {
        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 {
          "6",
          "1 1 donor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "6 5 6 7 8 9 10 rings",
          "6 6 7 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 6
    }
  }
}