PC-Compounds ::= {
  {
    id {
      id cid 69253371
    },
    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
      },
      element {
        f,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        23,
        10,
        7,
        30,
        31,
        10,
        11,
        32,
        16,
        17,
        7,
        8,
        25,
        26,
        10,
        27,
        9,
        28,
        29,
        12,
        13,
        15,
        17,
        18,
        33,
        19,
        34,
        15,
        16,
        20,
        35,
        22,
        36,
        21,
        37,
        21,
        38,
        23,
        39,
        40,
        24,
        41,
        24,
        42
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 10,
        bottom 6,
        below 27,
        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
        },
        conformers {
          {
            x {
              { 63903, 10, -4 },
              { -11449, 10, -4 },
              { -23503, 10, -4 },
              { -2227, 10, -4 },
              { 27634, 10, -4 },
              { -37532, 10, -4 },
              { -25107, 10, -4 },
              { -39732, 10, -4 },
              { -41604, 10, -4 },
              { -12228, 10, -4 },
              { 10909, 10, -4 },
              { -54396, 10, -4 },
              { -30544, 10, -4 },
              { 32866, 10, -4 },
              { 19914, 10, -4 },
              { 36352, 10, -4 },
              { 15232, 10, -4 },
              { -56127, 10, -4 },
              { -32273, 10, -4 },
              { 42219, 10, -4 },
              { -45065, 10, -4 },
              { 4922, 10, -3 },
              { 55018, 10, -4 },
              { 58521, 10, -4 },
              { -46415, 10, -4 },
              { -36824, 10, -4 },
              { -2613, 10, -3 },
              { -48591, 10, -4 },
              { -31499, 10, -4 },
              { -31874, 10, -4 },
              { -15844, 10, -4 },
              { -4399, 10, -4 },
              { -6309, 10, -3 },
              { -20533, 10, -4 },
              { 16885, 10, -4 },
              { 9168, 10, -4 },
              { -66086, 10, -4 },
              { -23663, 10, -4 },
              { 39585, 10, -4 },
              { -46412, 10, -4 },
              { 52211, 10, -4 },
              { 68487, 10, -4 }
            },
            y {
              { 20853, 10, -4 },
              { -24294, 10, -4 },
              { -26209, 10, -4 },
              { -8943, 10, -4 },
              { -12625, 10, -4 },
              { -19494, 10, -4 },
              { -16269, 10, -4 },
              { -9819, 10, -4 },
              { 4653, 10, -4 },
              { -17057, 10, -4 },
              { -7196, 10, -4 },
              { 96, 10, -2 },
              { 13096, 10, -4 },
              { 2854, 10, -4 },
              { 1283, 10, -4 },
              { -4389, 10, -4 },
              { -13861, 10, -4 },
              { 22992, 10, -4 },
              { 26486, 10, -4 },
              { 11361, 10, -4 },
              { 31435, 10, -4 },
              { -2824, 10, -4 },
              { 12737, 10, -4 },
              { 5632, 10, -4 },
              { -19313, 10, -4 },
              { -29678, 10, -4 },
              { -6392, 10, -4 },
              { -13154, 10, -4 },
              { -10594, 10, -4 },
              { -26348, 10, -4 },
              { -23439, 10, -4 },
              { -3588, 10, -4 },
              { 3117, 10, -4 },
              { 9449, 10, -4 },
              { 6722, 10, -4 },
              { -20702, 10, -4 },
              { 26845, 10, -4 },
              { 33067, 10, -4 },
              { 16969, 10, -4 },
              { 41863, 10, -4 },
              { -8279, 10, -4 },
              { 6646, 10, -4 }
            },
            z {
              { 1041, 10, -3 },
              { -7652, 10, -4 },
              { 21101, 10, -4 },
              { 7495, 10, -4 },
              { -14022, 10, -4 },
              { 1964, 10, -4 },
              { 10456, 10, -4 },
              { -9794, 10, -4 },
              { -6009, 10, -4 },
              { 225, 10, -3 },
              { 252, 10, -3 },
              { -3467, 10, -4 },
              { -505, 10, -3 },
              { 369, 10, -3 },
              { 8806, 10, -4 },
              { -7901, 10, -4 },
              { -8766, 10, -4 },
              { 34, 10, -4 },
              { -1549, 10, -4 },
              { 9822, 10, -4 },
              { 993, 10, -4 },
              { -12978, 10, -4 },
              { 4531, 10, -4 },
              { -6883, 10, -4 },
              { 8418, 10, -4 },
              { -2084, 10, -4 },
              { 15063, 10, -4 },
              { -15367, 10, -4 },
              { -17001, 10, -4 },
              { 26916, 10, -4 },
              { 27236, 10, -4 },
              { 15869, 10, -4 },
              { -4159, 10, -4 },
              { -714, 10, -3 },
              { 17734, 10, -4 },
              { -14523, 10, -4 },
              { 2017, 10, -4 },
              { -833, 10, -4 },
              { 18762, 10, -4 },
              { 3713, 10, -4 },
              { -21911, 10, -4 },
              { -11076, 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 "0420B8FB00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 62222, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40628, 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 {
                  "10291535 26 18408323319762987993",
                  "10763959 59 18271248322258039628",
                  "12107183 9 18044361743823438594",
                  "12403259 415 18272097110109845462",
                  "12596602 18 16588031220653971321",
                  "12616971 3 15864072091786218518",
                  "12633257 1 17313387846059098668",
                  "13073987 5 18261108586433084778",
                  "13402501 40 18342736321152543553",
                  "14251764 38 18336547243383236500",
                  "14251764 75 17837776626069431913",
                  "14347329 18 18413103953081105152",
                  "14739800 52 18335686244247487304",
                  "14931854 50 18129369420431870045",
                  "17844677 252 18116158946857531458",
                  "17857418 61 11167941346635709084",
                  "18608769 82 18411984685336821331",
                  "21033648 144 17558828631746613514",
                  "21033648 29 18201148949211018512",
                  "21401589 2 18334864875155422273",
                  "21859007 373 18272078380538228536",
                  "23198884 109 17060622175229215481",
                  "23557571 272 18336558204202748071",
                  "23559900 14 18127408943601464238",
                  "23569914 152 16981542897703660892",
                  "2838139 119 18342168934407747684",
                  "328310 1195 17989201573235205928",
                  "341906 21 18261107482826351778",
                  "4073 2 18334861632296864330",
                  "441001 317 18407758157426746075",
                  "469060 322 17823441399676503817",
                  "508706 21 18410007767071166377",
                  "5104073 3 18040995120343499666",
                  "5283173 99 18342175561811466576",
                  "531348 171 18343863307665227758",
                  "56633871 153 8790013312272688141",
                  "5895379 119 18261692410354683612",
                  "59682541 35 18261689104100154161",
                  "7288768 16 17968382235048549811",
                  "7808743 9 18408600332200437217",
                  "9849439 229 17972311820760871149",
                  "9981440 41 18261114063017625259"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46582, 10, -2 },
                  { 1524, 10, -2 },
                  { 304, 10, -2 },
                  { 126, 10, -2 },
                  { 901, 10, -2 },
                  { 62, 10, -2 },
                  { 18, 10, -2 },
                  { 1097, 10, -2 },
                  { -109, 10, -2 },
                  { -425, 10, -2 },
                  { 63, 10, -2 },
                  { 59, 10, -2 },
                  { -56, 10, -2 },
                  { 168, 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 { 1009392, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2542, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              20,
              42,
              114,
              98,
              108,
              101,
              6,
              94,
              67,
              92,
              63,
              38,
              53,
              41,
              85,
              17,
              111,
              24,
              10,
              59,
              107,
              76,
              68,
              1,
              14,
              78,
              87,
              66,
              21,
              39,
              4,
              88,
              96,
              44,
              43,
              80,
              72,
              89,
              32,
              16,
              83,
              46,
              28,
              100,
              45,
              7,
              75,
              65,
              115,
              57,
              13,
              54,
              58,
              95,
              105,
              19,
              106,
              61,
              8,
              35,
              90,
              27,
              112,
              103,
              34,
              64,
              51,
              26,
              30,
              86,
              11,
              81,
              62,
              99,
              18,
              91,
              47,
              3,
              73,
              36,
              84,
              31,
              71,
              25,
              104,
              50,
              55,
              52,
              40,
              56,
              77,
              82,
              29,
              15,
              22,
              60,
              69,
              70,
              93,
              48,
              23,
              110,
              37,
              74,
              5,
              33,
              97,
              102,
              79,
              49,
              109,
              113,
              9,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.19",
          "10 0.57",
          "11 0.12",
          "12 -0.15",
          "13 -0.15",
          "15 -0.15",
          "16 0.31",
          "17 0.16",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.19",
          "24 -0.15",
          "3 -0.99",
          "30 0.36",
          "31 0.36",
          "32 0.37",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.55",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.62",
          "7 0.33",
          "8 0.14",
          "9 -0.14"
        }
      },
      {
        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 { 6, 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 {
          "8",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "6 14 16 20 22 23 24 rings",
          "6 5 11 14 15 16 17 rings",
          "6 9 12 13 18 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}