PC-Compounds ::= {
  {
    id {
      id cid 69866668
    },
    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,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        15,
        16,
        16,
        16
      },
      aid2 {
        7,
        9,
        13,
        31,
        14,
        32,
        14,
        6,
        7,
        17,
        18,
        8,
        19,
        20,
        21,
        22,
        14,
        23,
        24,
        11,
        12,
        13,
        15,
        16,
        13,
        25,
        15,
        26,
        27,
        28,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          26,
          27,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { 4297, 10, -4 },
              { 48575, 10, -4 },
              { -67466, 10, -4 },
              { -56824, 10, -4 },
              { -19362, 10, -4 },
              { -31611, 10, -4 },
              { -677, 10, -3 },
              { -44345, 10, -4 },
              { 16626, 10, -4 },
              { 41706, 10, -4 },
              { 265, 10, -2 },
              { 19292, 10, -4 },
              { 39039, 10, -4 },
              { -56556, 10, -4 },
              { 31831, 10, -4 },
              { 55067, 10, -4 },
              { -17696, 10, -4 },
              { -21195, 10, -4 },
              { -29751, 10, -4 },
              { -33091, 10, -4 },
              { -5231, 10, -4 },
              { -8149, 10, -4 },
              { -46365, 10, -4 },
              { -42955, 10, -4 },
              { 24337, 10, -4 },
              { 11986, 10, -4 },
              { 33771, 10, -4 },
              { 57184, 10, -4 },
              { 62908, 10, -4 },
              { 55582, 10, -4 },
              { 44929, 10, -4 },
              { -75402, 10, -4 }
            },
            y {
              { -7615, 10, -4 },
              { -15832, 10, -4 },
              { -5467, 10, -4 },
              { 1436, 10, -3 },
              { -7164, 10, -4 },
              { 1714, 10, -4 },
              { 1035, 10, -4 },
              { -6438, 10, -4 },
              { -2909, 10, -4 },
              { 6673, 10, -4 },
              { -11803, 10, -4 },
              { 10776, 10, -4 },
              { -7012, 10, -4 },
              { 2135, 10, -4 },
              { 15567, 10, -4 },
              { 11981, 10, -4 },
              { -13808, 10, -4 },
              { -13745, 10, -4 },
              { 812, 10, -3 },
              { 8428, 10, -4 },
              { 7496, 10, -4 },
              { 729, 10, -3 },
              { -12673, 10, -4 },
              { -12946, 10, -4 },
              { -22453, 10, -4 },
              { 18004, 10, -4 },
              { 26251, 10, -4 },
              { 9438, 10, -4 },
              { 7776, 10, -4 },
              { 22885, 10, -4 },
              { -24841, 10, -4 },
              { 31, 10, -4 }
            },
            z {
              { -8654, 10, -4 },
              { 7218, 10, -4 },
              { 6166, 10, -4 },
              { 3172, 10, -4 },
              { -3986, 10, -4 },
              { -1441, 10, -4 },
              { -6547, 10, -4 },
              { 868, 10, -4 },
              { -4932, 10, -4 },
              { 2652, 10, -4 },
              { -688, 10, -4 },
              { -5383, 10, -4 },
              { 3103, 10, -4 },
              { 3366, 10, -4 },
              { -1589, 10, -4 },
              { 6674, 10, -4 },
              { 4584, 10, -4 },
              { -12571, 10, -4 },
              { 727, 10, -3 },
              { -9992, 10, -4 },
              { 2196, 10, -4 },
              { -15445, 10, -4 },
              { -7913, 10, -4 },
              { 9575, 10, -4 },
              { -364, 10, -4 },
              { -8891, 10, -4 },
              { -2055, 10, -4 },
              { 17113, 10, -4 },
              { 291, 10, -4 },
              { 5773, 10, -4 },
              { 6872, 10, -4 },
              { 7903, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042A14AC00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 351984, 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 { 30505, 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 {
                  "10354089 29 18411138060829571620",
                  "10688039 33 18040996228561567525",
                  "11724838 91 18270678783191374583",
                  "117890 112 18201721739108737265",
                  "12107183 9 17690562988086297835",
                  "12236239 1 18060134357870960686",
                  "12596602 18 18407760331144370209",
                  "12714333 28 13830131689365883863",
                  "13167372 99 18272374122826642929",
                  "13533116 47 18409730621400566698",
                  "13668630 136 11891328742658308225",
                  "13785724 45 17838340679428430542",
                  "14251718 22 10519979366537427301",
                  "14251764 18 18408601487087418118",
                  "14341114 176 18407762529634868604",
                  "14528608 73 10952047857765746355",
                  "15188451 53 17023471979545329539",
                  "15242439 84 12031790279327619981",
                  "15348495 7 17895483626115938801",
                  "15475509 35 16878769519147715690",
                  "18222031 100 15213021561576300879",
                  "20281389 69 18342458136679717049",
                  "20369508 70 12252185194914334390",
                  "21267235 1 18337108970014244158",
                  "212847 35 17846495941764515688",
                  "23402539 116 18343858918835554207",
                  "26918003 58 18113338634907349025",
                  "2767999 5 16917345927093594001",
                  "29717793 49 11314300633785843642",
                  "300161 21 18060414733568048215",
                  "314173 85 16298104285476016151",
                  "351380 180 18407761439166947105",
                  "351380 3 13118001115269519721",
                  "3545911 37 18343023302260925390",
                  "42 15 18186520994891141159",
                  "42788 4 18413108355707172711",
                  "5104073 3 18338791320586890890",
                  "5374978 207 18413670205647903824",
                  "542803 24 17632574959432788031",
                  "8272917 22 18343303648104803790"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 3058, 10, -1 },
                  { 1572, 10, -2 },
                  { 142, 10, -2 },
                  { 8, 10, -1 },
                  { 2036, 10, -2 },
                  { 12, 10, -2 },
                  { 2, 10, -2 },
                  { 196, 10, -2 },
                  { -516, 10, -2 },
                  { -13, 10, -1 },
                  { -1, 10, -1 },
                  { -16, 10, -2 },
                  { -2, 10, -2 },
                  { -22, 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 { 618559, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1791, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              26,
              18,
              81,
              32,
              86,
              89,
              29,
              64,
              30,
              4,
              80,
              53,
              84,
              70,
              93,
              91,
              41,
              19,
              88,
              22,
              24,
              79,
              7,
              85,
              8,
              3,
              50,
              90,
              20,
              43,
              75,
              36,
              28,
              14,
              78,
              63,
              1,
              38,
              27,
              87,
              46,
              45,
              67,
              10,
              66,
              33,
              52,
              83,
              5,
              37,
              40,
              77,
              11,
              96,
              16,
              74,
              82,
              56,
              92,
              6,
              55,
              95,
              47,
              13,
              17,
              65,
              42,
              72,
              58,
              97,
              34,
              73,
              71,
              44,
              57,
              94,
              68,
              12,
              39,
              60,
              76,
              9,
              54,
              62,
              48,
              15,
              51,
              23,
              69,
              49,
              61,
              59,
              25,
              35,
              31,
              21
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.36",
          "10 -0.14",
          "11 -0.15",
          "12 -0.15",
          "13 0.08",
          "14 0.66",
          "15 -0.15",
          "16 0.14",
          "2 -0.53",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.65",
          "31 0.45",
          "32 0.5",
          "4 -0.57",
          "7 0.28",
          "8 0.06",
          "9 0.08"
        }
      },
      {
        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 { 6, 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 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 14 anion",
          "6 9 10 11 12 13 15 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 3
    }
  }
}