PC-Compounds ::= {
  {
    id {
      id cid 651433
    },
    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,
        33,
        34,
        35
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        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,
        3,
        3,
        3,
        4,
        5,
        5,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        17,
        17,
        17,
        18,
        18,
        18
      },
      aid2 {
        19,
        35,
        19,
        4,
        6,
        17,
        16,
        6,
        16,
        8,
        9,
        10,
        20,
        11,
        12,
        21,
        22,
        23,
        24,
        25,
        26,
        14,
        27,
        15,
        28,
        14,
        15,
        16,
        29,
        30,
        18,
        31,
        32,
        19,
        33,
        34
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { -62306, 10, -4 },
              { -61629, 10, -4 },
              { -22326, 10, -4 },
              { -11503, 10, -4 },
              { -6985, 10, -4 },
              { -20121, 10, -4 },
              { 535, 10, -2 },
              { 3898, 10, -3 },
              { 59379, 10, -4 },
              { 56493, 10, -4 },
              { 29812, 10, -4 },
              { 34568, 10, -4 },
              { 11817, 10, -4 },
              { 1623, 10, -3 },
              { 20986, 10, -4 },
              { -2163, 10, -4 },
              { -35549, 10, -4 },
              { -42764, 10, -4 },
              { -56418, 10, -4 },
              { 59, 10, -1 },
              { 55039, 10, -4 },
              { 70213, 10, -4 },
              { 57527, 10, -4 },
              { 52563, 10, -4 },
              { 67299, 10, -4 },
              { 52039, 10, -4 },
              { 3303, 10, -3 },
              { 41578, 10, -4 },
              { 9369, 10, -4 },
              { 1785, 10, -3 },
              { -4129, 10, -3 },
              { -34597, 10, -4 },
              { -36717, 10, -4 },
              { -44035, 10, -4 },
              { -71103, 10, -4 }
            },
            y {
              { 15588, 10, -4 },
              { 8881, 10, -4 },
              { -7256, 10, -4 },
              { 52, 10, -3 },
              { -20191, 10, -4 },
              { -19614, 10, -4 },
              { 4809, 10, -4 },
              { 1464, 10, -4 },
              { 7964, 10, -4 },
              { 16404, 10, -4 },
              { 10954, 10, -4 },
              { -11157, 10, -4 },
              { -4799, 10, -4 },
              { 7822, 10, -4 },
              { -1429, 10, -3 },
              { -8024, 10, -4 },
              { -2612, 10, -4 },
              { 4051, 10, -4 },
              { 9487, 10, -4 },
              { -3912, 10, -4 },
              { 17046, 10, -4 },
              { 9436, 10, -4 },
              { -283, 10, -4 },
              { 14231, 10, -4 },
              { 1796, 10, -3 },
              { 25822, 10, -4 },
              { 20844, 10, -4 },
              { -18667, 10, -4 },
              { 1546, 10, -3 },
              { -24207, 10, -4 },
              { -11209, 10, -4 },
              { 4369, 10, -4 },
              { 12392, 10, -4 },
              { -3192, 10, -4 },
              { 19262, 10, -4 }
            },
            z {
              { -11978, 10, -4 },
              { 969, 10, -3 },
              { 3456, 10, -4 },
              { 4905, 10, -4 },
              { -3059, 10, -4 },
              { -1239, 10, -4 },
              { -1541, 10, -4 },
              { -96, 10, -3 },
              { 12345, 10, -4 },
              { -11234, 10, -4 },
              { 356, 10, -3 },
              { -4932, 10, -4 },
              { 137, 10, -4 },
              { 411, 10, -3 },
              { -4384, 10, -4 },
              { 701, 10, -4 },
              { 6752, 10, -4 },
              { -4973, 10, -4 },
              { -1356, 10, -4 },
              { -5336, 10, -4 },
              { 16663, 10, -4 },
              { 11681, 10, -4 },
              { 19317, 10, -4 },
              { -21228, 10, -4 },
              { -12134, 10, -4 },
              { -7853, 10, -4 },
              { 6703, 10, -4 },
              { -8478, 10, -4 },
              { 7685, 10, -4 },
              { -7546, 10, -4 },
              { 10409, 10, -4 },
              { 15155, 10, -4 },
              { -8727, 10, -4 },
              { -13102, 10, -4 },
              { -9665, 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 "0009F0A900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 318567, 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 { 35579, 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 {
                  "10 15 17749116607934805489",
                  "10014705 185 18411420643617817667",
                  "100836 57 18334861627384718461",
                  "10554248 39 18261945293765818182",
                  "11089746 13 17489584576221252784",
                  "117890 112 18408884053450110484",
                  "12236239 1 17748826345286000728",
                  "12403259 415 18058448866754204795",
                  "12596602 18 16081091484874042265",
                  "12616971 3 12829496969006750707",
                  "13167372 99 17894910715738043796",
                  "13533116 47 17775005627181584286",
                  "14123256 34 8718543951895157561",
                  "1420 363 9367344846875740513",
                  "14848160 23 11239994542975122997",
                  "15048467 5 18334860536895723972",
                  "15188451 53 14779844801519182105",
                  "15238133 3 16298111955860449405",
                  "15501527 16 18408042918491229561",
                  "16079462 125 18272923947259637960",
                  "18222031 100 12895353287599717338",
                  "200 152 16128660759963656467",
                  "20281389 69 18113616798237862765",
                  "20645477 56 18334856130259011823",
                  "20645477 70 18059299755742551206",
                  "21150785 3 14405180694809785824",
                  "212847 35 18408885135744861456",
                  "21421861 104 17822557314939648490",
                  "21637258 2 10591763151635291501",
                  "22224240 67 14779267540096530745",
                  "22289505 5 18343302548566600612",
                  "23402539 116 18201151130727317967",
                  "23402655 69 18060137635031279751",
                  "23559900 14 17632006554596757176",
                  "2767999 5 18413102857748347689",
                  "2838139 119 18409157823029074349",
                  "2916195 48 18040716965840406853",
                  "293599 30 18411139142786816283",
                  "29717793 49 16486981665697451444",
                  "300161 21 18272646861760563522",
                  "312425 54 15213019375069007016",
                  "335352 9 18342741802406110654",
                  "34934 24 18342734131019733986",
                  "351380 3 9367347015829106113",
                  "3545911 37 18343587364647994443",
                  "4072396 5 18343011182691638122",
                  "4325135 7 18272650182556306183",
                  "4340502 62 16950286186959488922",
                  "5104073 3 17823131401590053552",
                  "542803 24 17822009843647051238",
                  "59682541 52 17203342061321282764",
                  "7495541 125 9799689299033839094"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35935, 10, -2 },
                  { 1575, 10, -2 },
                  { 17, 10, -1 },
                  { 95, 10, -2 },
                  { 1098, 10, -2 },
                  { 42, 10, -2 },
                  { 0, 10, 0 },
                  { -997, 10, -2 },
                  { -77, 10, -2 },
                  { 18, 10, -2 },
                  { -34, 10, -2 },
                  { -24, 10, -2 },
                  { -29, 10, -2 },
                  { 38, 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 { 752161, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2056, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              3,
              8,
              5,
              12,
              11,
              6,
              7,
              10,
              2,
              4,
              9
            }
          }
        }
      }
    },
    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 -0.65",
          "11 -0.15",
          "12 -0.15",
          "13 0.05",
          "14 -0.15",
          "15 -0.15",
          "16 0.46",
          "17 0.26",
          "18 0.06",
          "19 0.66",
          "2 -0.57",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.58",
          "30 0.15",
          "35 0.5",
          "4 -0.71",
          "5 -0.23",
          "6 -0.42",
          "7 0.14",
          "8 -0.14"
        }
      },
      {
        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 { 5, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "3 1 2 19 anion",
          "3 4 5 16 cation",
          "3 7 9 10 hydrophobe",
          "5 3 4 5 6 16 rings",
          "6 8 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}