PC-Compounds ::= {
  {
    id {
      id cid 60157079
    },
    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,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        40,
        40,
        40
      },
      aid2 {
        13,
        17,
        19,
        26,
        16,
        19,
        23,
        29,
        25,
        31,
        24,
        34,
        40,
        14,
        16,
        22,
        24,
        28,
        56,
        12,
        13,
        14,
        19,
        15,
        41,
        42,
        21,
        43,
        18,
        16,
        20,
        44,
        18,
        23,
        45,
        46,
        24,
        47,
        48,
        49,
        50,
        51,
        25,
        52,
        53,
        54,
        55,
        27,
        57,
        58,
        59,
        30,
        60,
        32,
        61,
        62,
        33,
        63,
        64,
        31,
        65,
        66,
        34,
        67,
        68,
        35,
        36,
        69,
        70,
        37,
        71,
        38,
        72,
        39,
        73,
        39,
        74,
        75,
        76,
        77,
        78
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 14,
        bottom 13,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 11,
        bottom 21,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 12,
        top 16,
        bottom 20,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 1,
        top 23,
        bottom 18,
        below 45,
        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,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78
        },
        conformers {
          {
            x {
              { 28932, 10, -4 },
              { 10501, 10, -4 },
              { -31396, 10, -4 },
              { 1186, 10, -3 },
              { 37324, 10, -4 },
              { -16265, 10, -4 },
              { -44362, 10, -4 },
              { -59093, 10, -4 },
              { -8614, 10, -4 },
              { -37374, 10, -4 },
              { 5538, 10, -4 },
              { -7527, 10, -4 },
              { 17032, 10, -4 },
              { 3892, 10, -4 },
              { -19661, 10, -4 },
              { -20404, 10, -4 },
              { 27876, 10, -4 },
              { 14517, 10, -4 },
              { 9668, 10, -4 },
              { -21136, 10, -4 },
              { 20454, 10, -4 },
              { -9792, 10, -4 },
              { 39235, 10, -4 },
              { -35559, 10, -4 },
              { -7693, 10, -4 },
              { 14335, 10, -4 },
              { 1373, 10, -4 },
              { -50158, 10, -4 },
              { 47616, 10, -4 },
              { -1835, 10, -4 },
              { -12632, 10, -4 },
              { -58141, 10, -4 },
              { 45015, 10, -4 },
              { -51007, 10, -4 },
              { 503, 10, -2 },
              { 37311, 10, -4 },
              { 47882, 10, -4 },
              { 34891, 10, -4 },
              { 40177, 10, -4 },
              { -53082, 10, -4 },
              { -6882, 10, -4 },
              { -9341, 10, -4 },
              { 14464, 10, -4 },
              { -28404, 10, -4 },
              { 29327, 10, -4 },
              { 14189, 10, -4 },
              { -14984, 10, -4 },
              { -17721, 10, -4 },
              { 25548, 10, -4 },
              { 11766, 10, -4 },
              { 27647, 10, -4 },
              { -3617, 10, -4 },
              { -2002, 10, -3 },
              { 48813, 10, -4 },
              { 39456, 10, -4 },
              { -29506, 10, -4 },
              { 24288, 10, -4 },
              { 7052, 10, -4 },
              { 143, 10, -2 },
              { 9321, 10, -4 },
              { -55912, 10, -4 },
              { -48184, 10, -4 },
              { 57381, 10, -4 },
              { 47857, 10, -4 },
              { 3117, 10, -4 },
              { -18571, 10, -4 },
              { -67919, 10, -4 },
              { -60248, 10, -4 },
              { -41348, 10, -4 },
              { -49337, 10, -4 },
              { 5629, 10, -3 },
              { 33112, 10, -4 },
              { 51984, 10, -4 },
              { 28874, 10, -4 },
              { 38283, 10, -4 },
              { -59762, 10, -4 },
              { -51637, 10, -4 },
              { -43511, 10, -4 }
            },
            y {
              { -28064, 10, -4 },
              { -4165, 10, -4 },
              { -8083, 10, -4 },
              { -22047, 10, -4 },
              { -1445, 10, -4 },
              { 18303, 10, -4 },
              { -2228, 10, -3 },
              { 22368, 10, -4 },
              { -9725, 10, -4 },
              { -125, 10, -4 },
              { -25503, 10, -4 },
              { -3297, 10, -3 },
              { -35516, 10, -4 },
              { -15734, 10, -4 },
              { -23821, 10, -4 },
              { -13284, 10, -4 },
              { -20406, 10, -4 },
              { -13588, 10, -4 },
              { -17319, 10, -4 },
              { -1702, 10, -3 },
              { -45234, 10, -4 },
              { 653, 10, -4 },
              { -10254, 10, -4 },
              { -13778, 10, -4 },
              { 14424, 10, -4 },
              { 4757, 10, -4 },
              { 24404, 10, -4 },
              { 5806, 10, -4 },
              { 8353, 10, -4 },
              { 35105, 10, -4 },
              { 30899, 10, -4 },
              { 9492, 10, -4 },
              { 17332, 10, -4 },
              { 19689, 10, -4 },
              { 14162, 10, -4 },
              { 28848, 10, -4 },
              { 2251, 10, -3 },
              { 37195, 10, -4 },
              { 34028, 10, -4 },
              { 32032, 10, -4 },
              { -39145, 10, -4 },
              { -39923, 10, -4 },
              { -41531, 10, -4 },
              { -30302, 10, -4 },
              { -27234, 10, -4 },
              { -6956, 10, -4 },
              { -7984, 10, -4 },
              { -23676, 10, -4 },
              { -40375, 10, -4 },
              { -50754, 10, -4 },
              { -52624, 10, -4 },
              { -1253, 10, -4 },
              { 428, 10, -4 },
              { -15446, 10, -4 },
              { -4585, 10, -4 },
              { 6194, 10, -4 },
              { 219, 10, -3 },
              { 428, 10, -3 },
              { 14902, 10, -4 },
              { 24024, 10, -4 },
              { -1227, 10, -4 },
              { 1471, 10, -3 },
              { 347, 10, -3 },
              { 14232, 10, -4 },
              { 44675, 10, -4 },
              { 35429, 10, -4 },
              { 13482, 10, -4 },
              { 502, 10, -4 },
              { 15791, 10, -4 },
              { 2896, 10, -3 },
              { 5201, 10, -4 },
              { 31405, 10, -4 },
              { 20035, 10, -4 },
              { 4615, 10, -3 },
              { 40521, 10, -4 },
              { 33785, 10, -4 },
              { 41484, 10, -4 },
              { 28346, 10, -4 }
            },
            z {
              { 773, 10, -3 },
              { -6834, 10, -4 },
              { 11041, 10, -4 },
              { -21397, 10, -4 },
              { 8712, 10, -4 },
              { 10371, 10, -4 },
              { -19995, 10, -4 },
              { 8782, 10, -4 },
              { 15446, 10, -4 },
              { -20641, 10, -4 },
              { 1721, 10, -4 },
              { -947, 10, -4 },
              { 4878, 10, -4 },
              { 13243, 10, -4 },
              { -2126, 10, -4 },
              { 8767, 10, -4 },
              { 19753, 10, -4 },
              { 21316, 10, -4 },
              { -10327, 10, -4 },
              { -15736, 10, -4 },
              { -6403, 10, -4 },
              { 25779, 10, -4 },
              { 19639, 10, -4 },
              { -18984, 10, -4 },
              { 20177, 10, -4 },
              { -17346, 10, -4 },
              { 22899, 10, -4 },
              { -23827, 10, -4 },
              { 7986, 10, -4 },
              { 14208, 10, -4 },
              { 6793, 10, -4 },
              { -11392, 10, -4 },
              { -3753, 10, -4 },
              { -2598, 10, -4 },
              { -16266, 10, -4 },
              { -2149, 10, -4 },
              { -27177, 10, -4 },
              { -13059, 10, -4 },
              { -25573, 10, -4 },
              { 17292, 10, -4 },
              { -9981, 10, -4 },
              { 7377, 10, -4 },
              { 13719, 10, -4 },
              { -548, 10, -4 },
              { 28213, 10, -4 },
              { 29868, 10, -4 },
              { -16295, 10, -4 },
              { -2376, 10, -3 },
              { -14769, 10, -4 },
              { -1005, 10, -3 },
              { -2656, 10, -4 },
              { 34578, 10, -4 },
              { 29784, 10, -4 },
              { 18385, 10, -4 },
              { 29025, 10, -4 },
              { -1951, 10, -3 },
              { -21022, 10, -4 },
              { -25502, 10, -4 },
              { -13341, 10, -4 },
              { 30209, 10, -4 },
              { -29945, 10, -4 },
              { -29891, 10, -4 },
              { 6908, 10, -4 },
              { 17246, 10, -4 },
              { 1343, 10, -3 },
              { -1009, 10, -4 },
              { -14354, 10, -4 },
              { -5459, 10, -4 },
              { 74, 10, -3 },
              { -8207, 10, -4 },
              { -17647, 10, -4 },
              { 7542, 10, -4 },
              { -36924, 10, -4 },
              { -11813, 10, -4 },
              { -34069, 10, -4 },
              { 25767, 10, -4 },
              { 1197, 10, -3 },
              { 21106, 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 "0395EC9700000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 936507, 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 { 60928, 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 {
                  "10673678 19 18261382382340261071",
                  "11479125 193 17676765473956898861",
                  "11513181 2 17551519843055189548",
                  "11578080 2 17095818658366173538",
                  "12156800 1 17632289073229680917",
                  "13761468 95 17320460038726637556",
                  "15163728 17 18335142028730739062",
                  "20764821 26 18340469158446484697",
                  "3493558 16 18189876657087072436",
                  "4394409 98 18336818797422849484"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 76626, 10, -2 },
                  { 1101, 10, -2 },
                  { 556, 10, -2 },
                  { 295, 10, -2 },
                  { 703, 10, -2 },
                  { 37, 10, -2 },
                  { -35, 10, -2 },
                  { -994, 10, -2 },
                  { -526, 10, -2 },
                  { -248, 10, -2 },
                  { -26, 10, -2 },
                  { -2, 10, -2 },
                  { -1, 10, 0 },
                  { -436, 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 { 1620099, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4258, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              73,
              10,
              17,
              27,
              41,
              12,
              59,
              70,
              16,
              35,
              54,
              75,
              60,
              43,
              23,
              66,
              32,
              42,
              62,
              20,
              58,
              28,
              46,
              15,
              39,
              21,
              53,
              29,
              34,
              11,
              61,
              65,
              77,
              76,
              45,
              78,
              47,
              7,
              63,
              72,
              55,
              19,
              74,
              56,
              36,
              57,
              68,
              64,
              6,
              71,
              79,
              26,
              31,
              44,
              40,
              38,
              33,
              37,
              4,
              69,
              49,
              67,
              24,
              25,
              9,
              1,
              18,
              5,
              48,
              8,
              80,
              51,
              52,
              2,
              30,
              14,
              22,
              50,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.56",
          "10 -0.73",
          "11 0.2",
          "13 0.28",
          "14 -0.03",
          "15 0.06",
          "16 0.57",
          "17 0.42",
          "18 -0.29",
          "19 0.66",
          "2 -0.43",
          "20 0.06",
          "22 0.48",
          "23 0.28",
          "24 0.57",
          "25 -0.04",
          "26 0.28",
          "27 -0.15",
          "28 0.3",
          "29 0.42",
          "3 -0.57",
          "30 -0.15",
          "31 -0.01",
          "33 -0.14",
          "34 0.28",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 0.28",
          "46 0.15",
          "5 -0.56",
          "56 0.37",
          "6 -0.28",
          "60 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.57",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "8 -0.56",
          "9 -0.47"
        }
      },
      {
        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 { 162, 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 10 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "5 6 25 27 30 31 rings",
          "6 1 11 13 14 17 18 rings",
          "6 33 35 36 37 38 39 rings",
          "6 9 11 12 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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 4
    }
  }
}