PC-Compounds ::= {
  {
    id {
      id cid 24825431
    },
    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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      element {
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        2,
        12,
        37,
        3,
        4,
        7,
        5,
        6,
        28,
        8,
        29,
        30,
        8,
        31,
        32,
        9,
        33,
        34,
        9,
        11,
        35,
        36,
        10,
        13,
        38,
        39,
        14,
        15,
        17,
        18,
        16,
        40,
        41,
        20,
        42,
        21,
        43,
        19,
        44,
        45,
        23,
        46,
        24,
        47,
        25,
        48,
        49,
        22,
        50,
        22,
        51,
        52,
        26,
        53,
        26,
        54,
        27,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 4,
        bottom 3,
        below 7,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 6,
        bottom 5,
        below 28,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { -2053, 10, -3 },
              { -7783, 10, -4 },
              { -868, 10, -4 },
              { -9419, 10, -4 },
              { 4962, 10, -4 },
              { 974, 10, -3 },
              { 1961, 10, -4 },
              { 3059, 10, -4 },
              { 11506, 10, -4 },
              { 2273, 10, -3 },
              { 868, 10, -4 },
              { -32442, 10, -4 },
              { 36581, 10, -4 },
              { 7169, 10, -4 },
              { -6472, 10, -4 },
              { 38752, 10, -4 },
              { -42936, 10, -4 },
              { -33956, 10, -4 },
              { 52796, 10, -4 },
              { 613, 10, -3 },
              { -7508, 10, -4 },
              { -1209, 10, -4 },
              { -54943, 10, -4 },
              { -45963, 10, -4 },
              { 55087, 10, -4 },
              { -56456, 10, -4 },
              { 69146, 10, -4 },
              { -7764, 10, -4 },
              { -18035, 10, -4 },
              { -10271, 10, -4 },
              { -814, 10, -4 },
              { 15426, 10, -4 },
              { 19005, 10, -4 },
              { 6061, 10, -4 },
              { 11726, 10, -4 },
              { 1887, 10, -4 },
              { -21398, 10, -4 },
              { 21814, 10, -4 },
              { 22052, 10, -4 },
              { 38174, 10, -4 },
              { 44145, 10, -4 },
              { 12983, 10, -4 },
              { -11434, 10, -4 },
              { 31425, 10, -4 },
              { 37296, 10, -4 },
              { -41872, 10, -4 },
              { -26049, 10, -4 },
              { 54206, 10, -4 },
              { 60262, 10, -4 },
              { 11048, 10, -4 },
              { -13223, 10, -4 },
              { -2014, 10, -4 },
              { -63112, 10, -4 },
              { -47151, 10, -4 },
              { 47806, 10, -4 },
              { 53517, 10, -4 },
              { -65805, 10, -4 },
              { 76663, 10, -4 },
              { 70948, 10, -4 },
              { 70561, 10, -4 }
            },
            y {
              { 9029, 10, -4 },
              { 10219, 10, -4 },
              { 23534, 10, -4 },
              { 10953, 10, -4 },
              { 2915, 10, -3 },
              { 19954, 10, -4 },
              { -219, 10, -4 },
              { 18306, 10, -4 },
              { 5142, 10, -4 },
              { -156, 10, -3 },
              { -14363, 10, -4 },
              { 6543, 10, -4 },
              { 2927, 10, -4 },
              { -19034, 10, -4 },
              { -23141, 10, -4 },
              { 764, 10, -4 },
              { 15694, 10, -4 },
              { -5117, 10, -4 },
              { 5107, 10, -4 },
              { -32482, 10, -4 },
              { -36589, 10, -4 },
              { -41259, 10, -4 },
              { 13182, 10, -4 },
              { -7627, 10, -4 },
              { 2688, 10, -4 },
              { 1523, 10, -4 },
              { 6676, 10, -4 },
              { 30978, 10, -4 },
              { 17057, 10, -4 },
              { 1286, 10, -4 },
              { 38009, 10, -4 },
              { 32252, 10, -4 },
              { 25541, 10, -4 },
              { 22157, 10, -4 },
              { 1162, 10, -3 },
              { 22497, 10, -4 },
              { 13902, 10, -4 },
              { 492, 10, -4 },
              { -12453, 10, -4 },
              { 13491, 10, -4 },
              { -271, 10, -3 },
              { -12371, 10, -4 },
              { -19657, 10, -4 },
              { 6481, 10, -4 },
              { -9834, 10, -4 },
              { 24824, 10, -4 },
              { -12477, 10, -4 },
              { 15745, 10, -4 },
              { -453, 10, -4 },
              { -36123, 10, -4 },
              { -43422, 10, -4 },
              { -5173, 10, -3 },
              { 20308, 10, -4 },
              { -16715, 10, -4 },
              { 8419, 10, -4 },
              { -7906, 10, -4 },
              { -433, 10, -4 },
              { 87, 10, -3 },
              { 173, 10, -2 },
              { 4876, 10, -4 }
            },
            z {
              { 9137, 10, -4 },
              { 2442, 10, -4 },
              { 6229, 10, -4 },
              { -12761, 10, -4 },
              { -6891, 10, -4 },
              { 16717, 10, -4 },
              { 7421, 10, -4 },
              { -17415, 10, -4 },
              { 15223, 10, -4 },
              { 22387, 10, -4 },
              { 3679, 10, -4 },
              { 2544, 10, -4 },
              { 17636, 10, -4 },
              { -7857, 10, -4 },
              { 11658, 10, -4 },
              { 2626, 10, -4 },
              { 3405, 10, -4 },
              { -4962, 10, -4 },
              { -1624, 10, -4 },
              { -11412, 10, -4 },
              { 8103, 10, -4 },
              { -3431, 10, -4 },
              { -3235, 10, -4 },
              { -11602, 10, -4 },
              { -16541, 10, -4 },
              { -10739, 10, -4 },
              { -20737, 10, -4 },
              { 10415, 10, -4 },
              { -15763, 10, -4 },
              { -17797, 10, -4 },
              { -9816, 10, -4 },
              { -6105, 10, -4 },
              { 15158, 10, -4 },
              { 26806, 10, -4 },
              { -17589, 10, -4 },
              { -27454, 10, -4 },
              { 1801, 10, -3 },
              { 33124, 10, -4 },
              { 21358, 10, -4 },
              { 2011, 10, -3 },
              { 2324, 10, -3 },
              { -14172, 10, -4 },
              { 20683, 10, -4 },
              { -3167, 10, -4 },
              { 217, 10, -4 },
              { 9209, 10, -4 },
              { -5772, 10, -4 },
              { 643, 10, -4 },
              { 4178, 10, -4 },
              { -20385, 10, -4 },
              { 14314, 10, -4 },
              { -6198, 10, -4 },
              { -2567, 10, -4 },
              { -1743, 10, -3 },
              { -22401, 10, -4 },
              { -18884, 10, -4 },
              { -15907, 10, -4 },
              { -15294, 10, -4 },
              { -1881, 10, -3 },
              { -3144, 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 "017ACE5700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 843165, 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 { 41088, 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 {
                  "10906281 52 17969225547355902729",
                  "11578080 2 17974847264277585133",
                  "12011746 2 18342453755179702016",
                  "12035758 1 18270114742073901314",
                  "13257819 37 18408893931827685150",
                  "13692115 46 18054537895610811422",
                  "13911987 19 18260265235402616661",
                  "144659 39 17386587837131605715",
                  "14787075 74 18272091543726618086",
                  "14790565 3 18410005550615269361",
                  "14840074 17 17967251992117680085",
                  "14863182 85 18413103949165841423",
                  "15131766 46 14997426105304240996",
                  "15575132 122 17967811604860647484",
                  "15840311 113 14635427122785460701",
                  "1601671 61 18336253587841714513",
                  "17492 54 18259983781826772110",
                  "19958102 18 18339940216798370502",
                  "20028762 73 17914032438764075111",
                  "20771845 171 17968088677654277463",
                  "21330990 113 18342164540635156712",
                  "22956985 138 17831842569686848051",
                  "23559900 14 18271249451650023616",
                  "345986 75 12031516415291408092",
                  "563151 40 17843145622276377664",
                  "57359948 33 17679849433286202485",
                  "58260988 647 16558761121790327046",
                  "59755656 215 18202274789326013301",
                  "70251023 43 17764873494562014531"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55067, 10, -2 },
                  { 108, 10, -1 },
                  { 371, 10, -2 },
                  { 19, 10, -1 },
                  { 554, 10, -2 },
                  { 42, 10, -1 },
                  { -1, 10, -1 },
                  { -456, 10, -2 },
                  { 643, 10, -2 },
                  { -85, 10, -2 },
                  { 22, 10, -2 },
                  { 213, 10, -2 },
                  { -32, 10, -2 },
                  { -26, 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 { 117728, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3074, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              15,
              52,
              61,
              74,
              36,
              27,
              37,
              47,
              7,
              71,
              19,
              45,
              26,
              20,
              17,
              28,
              56,
              31,
              10,
              59,
              43,
              44,
              53,
              66,
              69,
              34,
              5,
              62,
              67,
              33,
              63,
              4,
              70,
              22,
              54,
              39,
              60,
              9,
              25,
              12,
              11,
              49,
              58,
              57,
              24,
              73,
              72,
              29,
              42,
              50,
              75,
              41,
              13,
              46,
              23,
              16,
              32,
              21,
              48,
              3,
              8,
              68,
              30,
              55,
              14,
              51,
              18,
              6,
              64,
              65,
              40,
              2,
              38,
              35
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.87",
          "10 0.14",
          "11 0.03",
          "12 0.1",
          "14 -0.15",
          "15 -0.15",
          "17 -0.15",
          "18 -0.15",
          "2 0.51",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "26 -0.15",
          "37 0.4",
          "42 0.15",
          "43 0.15",
          "46 0.15",
          "47 0.15",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "57 0.15",
          "6 0.14",
          "7 -0.17",
          "9 -0.28"
        }
      },
      {
        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 { 88, 10, -1 }
      },
      {
        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 {
          "8",
          "1 1 cation",
          "1 1 donor",
          "1 27 hydrophobe",
          "5 10 13 16 19 25 hydrophobe",
          "5 2 3 4 5 8 rings",
          "5 2 3 6 7 9 rings",
          "6 11 14 15 20 21 22 rings",
          "6 12 17 18 23 24 26 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}