PC-Compounds ::= {
  {
    id {
      id cid 60191862
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        15,
        46,
        17,
        19,
        23,
        30,
        28,
        31,
        10,
        12,
        16,
        13,
        14,
        19,
        17,
        24,
        44,
        10,
        11,
        13,
        32,
        14,
        33,
        12,
        15,
        34,
        17,
        35,
        36,
        37,
        18,
        38,
        39,
        20,
        40,
        41,
        21,
        42,
        22,
        23,
        25,
        22,
        43,
        45,
        26,
        28,
        47,
        48,
        27,
        49,
        29,
        50,
        29,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 13,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 6,
        top 9,
        bottom 14,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 9,
        top 15,
        bottom 12,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 6,
        top 17,
        bottom 11,
        below 35,
        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 {
              { 16821, 10, -4 },
              { -10409, 10, -4 },
              { 56963, 10, -4 },
              { -30753, 10, -4 },
              { -28762, 10, -4 },
              { 4086, 10, -4 },
              { 37582, 10, -4 },
              { -22857, 10, -4 },
              { 1979, 10, -3 },
              { 17618, 10, -4 },
              { 9048, 10, -4 },
              { -2493, 10, -4 },
              { 34126, 10, -4 },
              { 28519, 10, -4 },
              { 5532, 10, -4 },
              { -3584, 10, -4 },
              { -12126, 10, -4 },
              { 2994, 10, -3 },
              { 48688, 10, -4 },
              { -15127, 10, -4 },
              { 41194, 10, -4 },
              { 50202, 10, -4 },
              { -28169, 10, -4 },
              { -33686, 10, -4 },
              { -12664, 10, -4 },
              { -38749, 10, -4 },
              { -23244, 10, -4 },
              { -30831, 10, -4 },
              { -36287, 10, -4 },
              { -44375, 10, -4 },
              { -25993, 10, -4 },
              { 18186, 10, -4 },
              { 19151, 10, -4 },
              { 12453, 10, -4 },
              { -7481, 10, -4 },
              { 40983, 10, -4 },
              { 35615, 10, -4 },
              { -2722, 10, -4 },
              { 2726, 10, -4 },
              { 28, 10, -2 },
              { -6788, 10, -4 },
              { 2294, 10, -3 },
              { 42172, 10, -4 },
              { -23257, 10, -4 },
              { 58677, 10, -4 },
              { 14335, 10, -4 },
              { -35378, 10, -4 },
              { -4259, 10, -3 },
              { -2556, 10, -4 },
              { -49125, 10, -4 },
              { -21325, 10, -4 },
              { -21867, 10, -4 },
              { -39325, 10, -4 },
              { -44516, 10, -4 },
              { -50491, 10, -4 },
              { -4849, 10, -3 },
              { -44569, 10, -4 },
              { -24526, 10, -4 },
              { -16845, 10, -4 },
              { -34396, 10, -4 }
            },
            y {
              { 37144, 10, -4 },
              { 925, 10, -4 },
              { 9875, 10, -4 },
              { -11769, 10, -4 },
              { 41017, 10, -4 },
              { -8103, 10, -4 },
              { 496, 10, -4 },
              { 1461, 10, -3 },
              { 784, 10, -3 },
              { -7084, 10, -4 },
              { 14896, 10, -4 },
              { 4953, 10, -4 },
              { 10978, 10, -4 },
              { -9918, 10, -4 },
              { 2871, 10, -3 },
              { -19008, 10, -4 },
              { 6523, 10, -4 },
              { -20526, 10, -4 },
              { 806, 10, -4 },
              { -23136, 10, -4 },
              { -21039, 10, -4 },
              { -11124, 10, -4 },
              { -19319, 10, -4 },
              { 17535, 10, -4 },
              { -30862, 10, -4 },
              { -23226, 10, -4 },
              { -34769, 10, -4 },
              { 29951, 10, -4 },
              { -30953, 10, -4 },
              { -8325, 10, -4 },
              { 52905, 10, -4 },
              { 9862, 10, -4 },
              { -13002, 10, -4 },
              { 1596, 10, -3 },
              { 5821, 10, -4 },
              { 1002, 10, -3 },
              { 20808, 10, -4 },
              { 33127, 10, -4 },
              { 28351, 10, -4 },
              { -27901, 10, -4 },
              { -16688, 10, -4 },
              { -28792, 10, -4 },
              { -29745, 10, -4 },
              { 18805, 10, -4 },
              { -11448, 10, -4 },
              { 45884, 10, -4 },
              { 8915, 10, -4 },
              { 19071, 10, -4 },
              { -33907, 10, -4 },
              { -20639, 10, -4 },
              { -4078, 10, -3 },
              { 28423, 10, -4 },
              { 31991, 10, -4 },
              { -33998, 10, -4 },
              { -17202, 10, -4 },
              { -2099, 10, -4 },
              { -2274, 10, -4 },
              { 61048, 10, -4 },
              { 51748, 10, -4 },
              { 55456, 10, -4 }
            },
            z {
              { -11195, 10, -4 },
              { 13868, 10, -4 },
              { 6769, 10, -4 },
              { -18089, 10, -4 },
              { 8416, 10, -4 },
              { -672, 10, -3 },
              { -1979, 10, -4 },
              { -264, 10, -4 },
              { -15569, 10, -4 },
              { -12387, 10, -4 },
              { -728, 10, -3 },
              { -8245, 10, -4 },
              { -11498, 10, -4 },
              { -2386, 10, -4 },
              { -12649, 10, -4 },
              { -12642, 10, -4 },
              { 3073, 10, -4 },
              { 5659, 10, -4 },
              { 6308, 10, -4 },
              { -3903, 10, -4 },
              { 14676, 10, -4 },
              { 15201, 10, -4 },
              { -7044, 10, -4 },
              { 8847, 10, -4 },
              { 7447, 10, -4 },
              { 1163, 10, -4 },
              { 15656, 10, -4 },
              { 17098, 10, -4 },
              { 12513, 10, -4 },
              { -20536, 10, -4 },
              { 15693, 10, -4 },
              { -26238, 10, -4 },
              { -21502, 10, -4 },
              { 3128, 10, -4 },
              { -17991, 10, -4 },
              { -19995, 10, -4 },
              { -696, 10, -3 },
              { -6992, 10, -4 },
              { -23227, 10, -4 },
              { -13686, 10, -4 },
              { -22881, 10, -4 },
              { 5613, 10, -4 },
              { 21068, 10, -4 },
              { -9506, 10, -4 },
              { 21943, 10, -4 },
              { -14657, 10, -4 },
              { 15379, 10, -4 },
              { 2663, 10, -4 },
              { 10021, 10, -4 },
              { -636, 10, -4 },
              { 24495, 10, -4 },
              { 23227, 10, -4 },
              { 23714, 10, -4 },
              { 18915, 10, -4 },
              { -2248, 10, -3 },
              { -12523, 10, -4 },
              { -29661, 10, -4 },
              { 8548, 10, -4 },
              { 21587, 10, -4 },
              { 22222, 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 "0396747600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 900962, 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 { 61369, 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 {
                  "10006869 2 18055366987523162477",
                  "10074138 170 18265032662107703328",
                  "11115154 58 17986080073199215725",
                  "12160290 23 17915485859838520953",
                  "12293681 160 17183099231356724773",
                  "12422481 6 17395021941604796896",
                  "12553582 1 18260275114191543590",
                  "12633257 1 18194951947480264338",
                  "12788726 201 18339656636469785787",
                  "13140716 1 18122352538326438119",
                  "13583140 156 17971183974489980567",
                  "13965767 371 17977107860030960360",
                  "14028597 1 18334008364314446235",
                  "140371 6 18409451418261017614",
                  "14178342 30 18411428297407515500",
                  "14705955 166 17912889929959554576",
                  "15420108 30 17478604616988977829",
                  "17349148 13 18412257371882289535",
                  "17980427 23 18273210915230520965",
                  "19246450 95 17326033067893420008",
                  "21033648 29 17632576059192751530",
                  "21304303 282 18196076769239623333",
                  "21421861 104 18046928222520501250",
                  "23419403 2 17767076038972896029",
                  "23558518 356 18339088085937416159",
                  "23559900 14 18116419535181551774",
                  "376196 1 17412748311238650069",
                  "392239 28 17979623856689911162",
                  "460360 51 18040723558109031886",
                  "4616759 239 18117822508198348864",
                  "58807428 26 17904486194699673592",
                  "7226269 152 18412535514507463223",
                  "79837 15 18194414298931354937"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59368, 10, -2 },
                  { 928, 10, -2 },
                  { 544, 10, -2 },
                  { 186, 10, -2 },
                  { 821, 10, -2 },
                  { 571, 10, -2 },
                  { -7, 10, -2 },
                  { -173, 10, -2 },
                  { 274, 10, -2 },
                  { -677, 10, -2 },
                  { 283, 10, -2 },
                  { -72, 10, -2 },
                  { 21, 10, -2 },
                  { -254, 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 { 1273789, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3303, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              8,
              66,
              45,
              51,
              63,
              47,
              32,
              42,
              55,
              49,
              61,
              30,
              37,
              69,
              13,
              36,
              68,
              46,
              25,
              52,
              48,
              64,
              15,
              38,
              19,
              2,
              33,
              24,
              17,
              62,
              20,
              39,
              50,
              67,
              57,
              18,
              58,
              28,
              23,
              29,
              40,
              35,
              56,
              59,
              60,
              34,
              3,
              43,
              22,
              12,
              10,
              65,
              16,
              31,
              14,
              4,
              44,
              21,
              26,
              53,
              7,
              11,
              5,
              6,
              9,
              54,
              27,
              41
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.68",
          "10 0.41",
          "12 0.33",
          "13 0.3",
          "14 -0.03",
          "15 0.28",
          "16 0.41",
          "17 0.57",
          "18 -0.15",
          "19 0.62",
          "2 -0.57",
          "20 -0.14",
          "21 -0.15",
          "22 -0.14",
          "23 0.08",
          "24 0.3",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.28",
          "29 -0.15",
          "3 -0.57",
          "30 0.28",
          "31 0.28",
          "4 -0.36",
          "42 0.15",
          "43 0.15",
          "44 0.37",
          "45 0.15",
          "46 0.4",
          "49 0.15",
          "5 -0.56",
          "50 0.15",
          "51 0.15",
          "54 0.15",
          "6 -0.81",
          "7 -0.47",
          "8 -0.73"
        }
      },
      {
        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 { 98, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 8 donor",
          "5 6 9 10 11 12 rings",
          "5 7 9 10 13 14 rings",
          "6 20 23 25 26 27 29 rings",
          "6 7 14 18 19 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}