PC-Compounds ::= {
  {
    id {
      id cid 60378779
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        22,
        14,
        23,
        8,
        20,
        24,
        6,
        8,
        10,
        7,
        25,
        26,
        11,
        12,
        13,
        14,
        15,
        16,
        27,
        28,
        29,
        17,
        30,
        18,
        31,
        15,
        32,
        19,
        33,
        21,
        34,
        22,
        35,
        22,
        36,
        20,
        37,
        21,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 8,
        lbottom 32,
        right 15,
        rtop 33,
        rbottom 9,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 41057, 10, -4 },
              { -23666, 10, -4 },
              { 115, 10, -2 },
              { -55842, 10, -4 },
              { 25042, 10, -4 },
              { 26872, 10, -4 },
              { 30653, 10, -4 },
              { 12891, 10, -4 },
              { -21239, 10, -4 },
              { 36998, 10, -4 },
              { 44094, 10, -4 },
              { 20727, 10, -4 },
              { 1059, 10, -4 },
              { -28103, 10, -4 },
              { -8935, 10, -4 },
              { -26004, 10, -4 },
              { 47609, 10, -4 },
              { 24241, 10, -4 },
              { -39731, 10, -4 },
              { -44497, 10, -4 },
              { -37634, 10, -4 },
              { 37683, 10, -4 },
              { -1463, 10, -3 },
              { -60146, 10, -4 },
              { 18066, 10, -4 },
              { 34739, 10, -4 },
              { 44444, 10, -4 },
              { 34836, 10, -4 },
              { 41019, 10, -4 },
              { 51937, 10, -4 },
              { 10216, 10, -4 },
              { 495, 10, -4 },
              { -8161, 10, -4 },
              { -21077, 10, -4 },
              { 58072, 10, -4 },
              { 16517, 10, -4 },
              { -45098, 10, -4 },
              { -40805, 10, -4 },
              { -11696, 10, -4 },
              { -19503, 10, -4 },
              { -5633, 10, -4 },
              { -69293, 10, -4 },
              { -62747, 10, -4 },
              { -52805, 10, -4 }
            },
            y {
              { 38204, 10, -4 },
              { 951, 10, -4 },
              { -33673, 10, -4 },
              { 13014, 10, -4 },
              { -22174, 10, -4 },
              { -12271, 10, -4 },
              { 1186, 10, -4 },
              { -25081, 10, -4 },
              { -7351, 10, -4 },
              { -29592, 10, -4 },
              { 4463, 10, -4 },
              { 10416, 10, -4 },
              { -17266, 10, -4 },
              { 146, 10, -4 },
              { -14667, 10, -4 },
              { -8001, 10, -4 },
              { 16967, 10, -4 },
              { 22918, 10, -4 },
              { 6989, 10, -4 },
              { 6335, 10, -4 },
              { -1161, 10, -4 },
              { 26194, 10, -4 },
              { 11542, 10, -4 },
              { 11913, 10, -4 },
              { -11407, 10, -4 },
              { -1587, 10, -3 },
              { -22671, 10, -4 },
              { -37127, 10, -4 },
              { -34639, 10, -4 },
              { -2607, 10, -4 },
              { 8199, 10, -4 },
              { -14187, 10, -4 },
              { -17894, 10, -4 },
              { -13902, 10, -4 },
              { 19526, 10, -4 },
              { 30122, 10, -4 },
              { 12831, 10, -4 },
              { -2136, 10, -4 },
              { 10603, 10, -4 },
              { 21242, 10, -4 },
              { 10942, 10, -4 },
              { 1785, 10, -3 },
              { 1588, 10, -4 },
              { 1619, 10, -3 }
            },
            z {
              { 5982, 10, -4 },
              { 25153, 10, -4 },
              { 11033, 10, -4 },
              { -7808, 10, -4 },
              { -3951, 10, -4 },
              { -14546, 10, -4 },
              { -9066, 10, -4 },
              { 2317, 10, -4 },
              { 2728, 10, -4 },
              { -162, 10, -4 },
              { -7282, 10, -4 },
              { -5765, 10, -4 },
              { -2345, 10, -4 },
              { 12282, 10, -4 },
              { 6216, 10, -4 },
              { -10366, 10, -4 },
              { -2195, 10, -4 },
              { -676, 10, -4 },
              { 8742, 10, -4 },
              { -4351, 10, -4 },
              { -13906, 10, -4 },
              { 1109, 10, -4 },
              { 28224, 10, -4 },
              { -21368, 10, -4 },
              { -20946, 10, -4 },
              { -21312, 10, -4 },
              { 385, 10, -3 },
              { 7456, 10, -4 },
              { -8996, 10, -4 },
              { -985, 10, -3 },
              { -7266, 10, -4 },
              { -12679, 10, -4 },
              { 16571, 10, -4 },
              { -18047, 10, -4 },
              { -815, 10, -4 },
              { 1854, 10, -4 },
              { 16177, 10, -4 },
              { -24232, 10, -4 },
              { 38716, 10, -4 },
              { 26816, 10, -4 },
              { 22019, 10, -4 },
              { -22346, 10, -4 },
              { -23938, 10, -4 },
              { -28281, 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 "03994E9B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 871256, 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 { 25373, 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 {
                  "11370993 70 18267585891395088712",
                  "12166972 35 18128526064183392003",
                  "12769317 202 18412539929412161508",
                  "12788726 201 17132121200000977305",
                  "13402501 40 18040995107426825708",
                  "13590594 115 18052550872278196162",
                  "14251764 30 8646229085369762192",
                  "14468879 13 17967817180113013721",
                  "14848178 96 18341054124560462068",
                  "18219364 16 18188227479612926323",
                  "19026451 147 17988914552970211459",
                  "192875 21 18200031724811377730",
                  "20511986 3 17775558728390140377",
                  "21033648 29 17603594014667954247",
                  "212916 134 15936412204762661939",
                  "21315763 76 18342736308509857976",
                  "2132832 1 18057599859125525602",
                  "21388113 180 18261953058634581613",
                  "21864079 5 17843991185193066026",
                  "22122407 14 18050868623867452825",
                  "22749437 52 18198352938486678136",
                  "23559900 14 18263638468568828787",
                  "469060 322 17828499285929009691",
                  "474 4 18412547617361540402",
                  "495365 180 17822289033559287827",
                  "574716 61 18201995534599429735",
                  "5895379 119 17272867411281811490",
                  "6328613 192 18193003836636741916",
                  "6609424 69 15101909005050848152",
                  "7471813 234 18128530453829638546",
                  "9981440 41 18124872623858240346"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46405, 10, -2 },
                  { 1166, 10, -2 },
                  { 349, 10, -2 },
                  { 186, 10, -2 },
                  { 788, 10, -2 },
                  { 28, 10, -2 },
                  { 94, 10, -2 },
                  { -729, 10, -2 },
                  { -505, 10, -2 },
                  { -595, 10, -2 },
                  { 64, 10, -2 },
                  { 257, 10, -2 },
                  { -46, 10, -2 },
                  { 65, 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 { 977322, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2633, 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,
              30,
              60,
              18,
              37,
              23,
              21,
              40,
              28,
              4,
              81,
              53,
              25,
              72,
              43,
              49,
              58,
              75,
              54,
              15,
              67,
              82,
              33,
              47,
              12,
              42,
              2,
              57,
              22,
              78,
              27,
              31,
              71,
              52,
              8,
              24,
              44,
              11,
              59,
              29,
              35,
              13,
              3,
              63,
              69,
              62,
              76,
              17,
              61,
              56,
              50,
              9,
              77,
              5,
              32,
              6,
              45,
              16,
              10,
              39,
              70,
              36,
              66,
              34,
              68,
              48,
              26,
              51,
              19,
              73,
              80,
              74,
              65,
              14,
              64,
              46,
              79,
              20,
              7,
              41,
              55,
              38
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.19",
          "10 0.3",
          "11 -0.15",
          "12 -0.15",
          "13 -0.14",
          "14 0.08",
          "15 -0.18",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.08",
          "21 -0.15",
          "22 0.19",
          "23 0.28",
          "24 0.28",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.36",
          "5 -0.66",
          "6 0.44",
          "7 -0.14",
          "8 0.62",
          "9 0.03"
        }
      },
      {
        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 { 7, 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 {
          "5",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 7 11 12 17 18 22 rings",
          "6 9 14 16 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}