PC-Compounds ::= {
  {
    id {
      id cid 53377431
    },
    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
      },
      element {
        s,
        f,
        f,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        23,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        24,
        27,
        21,
        22,
        14,
        23,
        12,
        14,
        28,
        10,
        13,
        11,
        23,
        33,
        10,
        11,
        15,
        14,
        16,
        13,
        17,
        18,
        19,
        29,
        20,
        30,
        21,
        31,
        22,
        32,
        20,
        34,
        35,
        22,
        24,
        25,
        26,
        36,
        27,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 7937, 10, -4 },
              { -5934, 10, -3 },
              { -45464, 10, -4 },
              { -1767, 10, -4 },
              { 42288, 10, -4 },
              { -21019, 10, -4 },
              { -6881, 10, -4 },
              { 20902, 10, -4 },
              { 12847, 10, -4 },
              { -1015, 10, -4 },
              { 23233, 10, -4 },
              { -27322, 10, -4 },
              { -2011, 10, -3 },
              { -7928, 10, -4 },
              { 15414, 10, -4 },
              { 36185, 10, -4 },
              { -40545, 10, -4 },
              { -26359, 10, -4 },
              { 28367, 10, -4 },
              { 38754, 10, -4 },
              { -46662, 10, -4 },
              { -39578, 10, -4 },
              { 30224, 10, -4 },
              { 2469, 10, -3 },
              { 31267, 10, -4 },
              { 22435, 10, -4 },
              { 9446, 10, -4 },
              { -26215, 10, -4 },
              { 7419, 10, -4 },
              { 44778, 10, -4 },
              { -4612, 10, -3 },
              { -20969, 10, -4 },
              { 11273, 10, -4 },
              { 30363, 10, -4 },
              { 48831, 10, -4 },
              { 41899, 10, -4 },
              { 25455, 10, -4 },
              { 77, 10, -3 }
            },
            y {
              { -28042, 10, -4 },
              { -7748, 10, -4 },
              { -17818, 10, -4 },
              { 29007, 10, -4 },
              { -12029, 10, -4 },
              { 17887, 10, -4 },
              { 7763, 10, -4 },
              { -2494, 10, -4 },
              { 20396, 10, -4 },
              { 16214, 10, -4 },
              { 11117, 10, -4 },
              { 8925, 10, -4 },
              { 3879, 10, -4 },
              { 21788, 10, -4 },
              { 33934, 10, -4 },
              { 15377, 10, -4 },
              { 5072, 10, -4 },
              { -5197, 10, -4 },
              { 38195, 10, -4 },
              { 28917, 10, -4 },
              { -3978, 10, -4 },
              { -9116, 10, -4 },
              { -12936, 10, -4 },
              { -26415, 10, -4 },
              { -38503, 10, -4 },
              { -49241, 10, -4 },
              { -44954, 10, -4 },
              { 21396, 10, -4 },
              { 41282, 10, -4 },
              { 8892, 10, -4 },
              { 9012, 10, -4 },
              { -9273, 10, -4 },
              { -5077, 10, -4 },
              { 48734, 10, -4 },
              { 32248, 10, -4 },
              { -39673, 10, -4 },
              { -59586, 10, -4 },
              { -50942, 10, -4 }
            },
            z {
              { 5193, 10, -4 },
              { 2067, 10, -4 },
              { -19207, 10, -4 },
              { 2096, 10, -3 },
              { -2905, 10, -4 },
              { 14976, 10, -4 },
              { -7011, 10, -4 },
              { -813, 10, -4 },
              { -2194, 10, -4 },
              { 91, 10, -3 },
              { -2972, 10, -4 },
              { 6308, 10, -4 },
              { -4511, 10, -4 },
              { 13252, 10, -4 },
              { -4355, 10, -4 },
              { -5911, 10, -4 },
              { 861, 10, -3 },
              { -13123, 10, -4 },
              { -7295, 10, -4 },
              { -8073, 10, -4 },
              { -43, 10, -4 },
              { -10897, 10, -4 },
              { -897, 10, -4 },
              { 2045, 10, -4 },
              { 268, 10, -3 },
              { 579, 10, -3 },
              { 7415, 10, -4 },
              { 22968, 10, -4 },
              { -3852, 10, -4 },
              { -6771, 10, -4 },
              { 17062, 10, -4 },
              { -2164, 10, -3 },
              { 1191, 10, -4 },
              { -8996, 10, -4 },
              { -10381, 10, -4 },
              { 1006, 10, -4 },
              { 6785, 10, -4 },
              { 98, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "032E799700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 741847, 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 { 45703, 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 {
                  "10064457 181 17903923597076158020",
                  "10090160 65 18338515364764480900",
                  "1100329 8 18337670927571874182",
                  "11014199 57 17905609895831693610",
                  "11069576 57 18341596127684139951",
                  "11135609 187 18335706078607413452",
                  "11552529 35 17624405386423071050",
                  "11578080 2 18129358463216418112",
                  "11991303 11 17534354624310202020",
                  "12107183 9 17980492161464772137",
                  "12553582 1 18048321046445213006",
                  "12788726 201 17703807920050909113",
                  "13004483 165 17688023111493538464",
                  "13009979 54 17987241023632585586",
                  "13052359 8 17832989725903042400",
                  "13533116 47 18413105087632868203",
                  "13785724 45 17909000807177273879",
                  "138480 1 18264208006933009766",
                  "14117953 113 17332524575626729397",
                  "14659021 117 17467630391358839066",
                  "14844126 61 16819953098392582146",
                  "16993438 75 17540820928664463170",
                  "17138139 8 17698993312877141383",
                  "19319366 153 18268989963211317455",
                  "19930381 70 18335424517177241666",
                  "20028762 73 18343020004433385246",
                  "20511986 3 17917140689215574909",
                  "20642791 105 17255960594945140244",
                  "20645477 70 18187080689122461737",
                  "20764821 26 18265612276260224978",
                  "20775438 99 17396936264436838244",
                  "20775530 9 18122054317209612522",
                  "21133410 171 16669604882078942595",
                  "21133410 52 18266717191785599322",
                  "21421861 104 18199206022086599177",
                  "235170 7 17749099037265620589",
                  "23728640 28 16389576720734856778",
                  "345986 75 18059573534395667809",
                  "4409770 3 17472423626405004126",
                  "463206 1 18270960253804870699",
                  "5309563 4 18192432965782223578",
                  "563151 97 18337686286053898972",
                  "7097593 13 18053953848577155384",
                  "9777508 108 17474390652485906816"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51827, 10, -2 },
                  { 877, 10, -2 },
                  { 623, 10, -2 },
                  { 126, 10, -2 },
                  { 989, 10, -2 },
                  { 483, 10, -2 },
                  { 15, 10, -2 },
                  { 232, 10, -2 },
                  { -195, 10, -2 },
                  { -878, 10, -2 },
                  { 98, 10, -2 },
                  { 113, 10, -2 },
                  { -42, 10, -2 },
                  { -231, 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 { 1143394, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2805, 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 {
              1,
              18,
              14,
              12,
              19,
              16,
              5,
              9,
              4,
              11,
              3,
              13,
              10,
              8,
              20,
              22,
              6,
              7,
              17,
              21,
              15,
              2
            }
          }
        }
      }
    },
    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 -0.08",
          "10 0.36",
          "11 0.12",
          "12 0.12",
          "13 0.18",
          "14 0.63",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 0.19",
          "22 0.19",
          "23 0.71",
          "24 -0.05",
          "25 -0.15",
          "26 -0.15",
          "27 -0.11",
          "28 0.37",
          "29 0.15",
          "3 -0.19",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.57",
          "5 -0.57",
          "6 -0.55",
          "7 -0.63",
          "8 -0.55",
          "9 0.09"
        }
      },
      {
        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 { 4, 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 {
          "9",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 donor",
          "5 1 24 25 26 27 rings",
          "6 12 13 17 18 21 22 rings",
          "6 6 7 10 12 13 14 rings",
          "6 9 11 15 16 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}