PC-Compounds ::= {
  {
    id {
      id cid 54684099
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        10,
        37,
        12,
        12,
        13,
        29,
        5,
        6,
        19,
        20,
        7,
        21,
        22,
        8,
        23,
        24,
        9,
        25,
        26,
        10,
        12,
        14,
        27,
        28,
        11,
        13,
        15,
        16,
        30,
        31,
        32,
        17,
        33,
        18,
        34,
        18,
        35,
        36
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 7268, 10, -4 },
              { -3335, 10, -4 },
              { 1752, 10, -3 },
              { -23533, 10, -4 },
              { -37858, 10, -4 },
              { -13211, 10, -4 },
              { -47853, 10, -4 },
              { 922, 10, -4 },
              { -62184, 10, -4 },
              { 9855, 10, -4 },
              { 23611, 10, -4 },
              { 4718, 10, -4 },
              { 27013, 10, -4 },
              { -72178, 10, -4 },
              { 33561, 10, -4 },
              { 39817, 10, -4 },
              { 46376, 10, -4 },
              { 4949, 10, -3 },
              { -23098, 10, -4 },
              { -2104, 10, -3 },
              { -38518, 10, -4 },
              { -40407, 10, -4 },
              { -15445, 10, -4 },
              { -14379, 10, -4 },
              { -45386, 10, -4 },
              { -47042, 10, -4 },
              { -64637, 10, -4 },
              { -63121, 10, -4 },
              { 20327, 10, -4 },
              { -71725, 10, -4 },
              { -70197, 10, -4 },
              { -82357, 10, -4 },
              { 31496, 10, -4 },
              { 42345, 10, -4 },
              { 53923, 10, -4 },
              { 59446, 10, -4 },
              { -2145, 10, -4 }
            },
            y {
              { 22349, 10, -4 },
              { -24307, 10, -4 },
              { -17355, 10, -4 },
              { 28, 10, -4 },
              { 2595, 10, -4 },
              { 856, 10, -4 },
              { 1367, 10, -4 },
              { -918, 10, -4 },
              { 3639, 10, -4 },
              { 8973, 10, -4 },
              { 6129, 10, -4 },
              { -15155, 10, -4 },
              { -7188, 10, -4 },
              { 2095, 10, -4 },
              { 159, 10, -2 },
              { -10667, 10, -4 },
              { 12457, 10, -4 },
              { -799, 10, -4 },
              { -9834, 10, -4 },
              { 7367, 10, -4 },
              { 12609, 10, -4 },
              { -4603, 10, -4 },
              { -6724, 10, -4 },
              { 10385, 10, -4 },
              { 8659, 10, -4 },
              { -8599, 10, -4 },
              { -3523, 10, -4 },
              { 13681, 10, -4 },
              { -26906, 10, -4 },
              { -7968, 10, -4 },
              { 9323, 10, -4 },
              { 3774, 10, -4 },
              { 26363, 10, -4 },
              { -21016, 10, -4 },
              { 20178, 10, -4 },
              { -3439, 10, -4 },
              { 23555, 10, -4 }
            },
            z {
              { 7017, 10, -4 },
              { 5645, 10, -4 },
              { -593, 10, -4 },
              { 432, 10, -4 },
              { 522, 10, -3 },
              { 11633, 10, -4 },
              { -6303, 10, -4 },
              { 6772, 10, -4 },
              { -1498, 10, -4 },
              { 4909, 10, -4 },
              { 342, 10, -4 },
              { 3975, 10, -4 },
              { -2432, 10, -4 },
              { -12851, 10, -4 },
              { -1223, 10, -4 },
              { -6881, 10, -4 },
              { -5648, 10, -4 },
              { -8516, 10, -4 },
              { -4349, 10, -4 },
              { -7344, 10, -4 },
              { 9638, 10, -4 },
              { 13092, 10, -4 },
              { 19258, 10, -4 },
              { 16916, 10, -4 },
              { -14116, 10, -4 },
              { -10812, 10, -4 },
              { 6431, 10, -4 },
              { 2796, 10, -4 },
              { -2636, 10, -4 },
              { -17137, 10, -4 },
              { -2083, 10, -3 },
              { -9195, 10, -4 },
              { 905, 10, -4 },
              { -9033, 10, -4 },
              { -6855, 10, -4 },
              { -11952, 10, -4 },
              { 9015, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "034269C300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 315712, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35545, 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 {
                  "10693767 8 18059296435806964166",
                  "11471102 20 18411425007631436736",
                  "11796584 16 14979956978098462757",
                  "12236239 1 17632581526580292913",
                  "12730499 353 18187088338939231707",
                  "13685833 64 12463569595578559901",
                  "13836976 161 18342178864382796174",
                  "14528608 73 18409726262388023557",
                  "14576447 43 18060417989084784015",
                  "14911166 2 18412270540605089298",
                  "15048467 5 13840271407166919012",
                  "15183329 4 18201154361561284165",
                  "15475509 35 13901631762668926894",
                  "15475509 84 11747201468339221326",
                  "16945 1 18268171815650640458",
                  "17834072 33 18131067134898138029",
                  "1813 80 13183028435816760651",
                  "200 152 17846786191006081689",
                  "20612939 158 18411705382732678561",
                  "20645477 70 18343024345864437182",
                  "21285901 2 18334860467954753636",
                  "21521239 73 18131351895034655279",
                  "21637258 2 15554164779056884901",
                  "221357 26 18412821370393527117",
                  "22224240 67 10665233678202554685",
                  "22289505 5 18336256852301988525",
                  "23402655 69 18413389834878656347",
                  "23559900 14 18270691969506000448",
                  "2748010 2 18125742307680670730",
                  "2871803 45 18411139108379689601",
                  "29717793 49 17632300051487635197",
                  "3060560 45 18410852161841432263",
                  "33382 64 14764359205726102524",
                  "335352 9 18410017633322961718",
                  "34934 24 18339643451568825722",
                  "351380 3 16988839480504405429",
                  "4072396 5 18334847317276316698",
                  "465052 167 11095884869363111572"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35371, 10, -2 },
                  { 1371, 10, -2 },
                  { 174, 10, -2 },
                  { 99, 10, -2 },
                  { 2413, 10, -2 },
                  { 32, 10, -2 },
                  { -5, 10, -2 },
                  { -278, 10, -2 },
                  { -692, 10, -2 },
                  { -166, 10, -2 },
                  { 24, 10, -2 },
                  { 53, 10, -2 },
                  { -4, 10, -2 },
                  { 21, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 736647, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2002, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              24,
              27,
              28,
              39,
              47,
              41,
              42,
              35,
              30,
              2,
              46,
              12,
              40,
              33,
              32,
              43,
              31,
              19,
              13,
              26,
              38,
              45,
              18,
              44,
              9,
              16,
              3,
              23,
              11,
              37,
              20,
              8,
              5,
              34,
              25,
              14,
              10,
              6,
              21,
              22,
              17,
              7,
              4,
              36,
              15,
              29
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.53",
          "10 0.05",
          "11 0.03",
          "12 0.62",
          "13 0.12",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "2 -0.57",
          "29 0.37",
          "3 -0.55",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.45",
          "6 0.14",
          "8 -0.12"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 5, 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 {
          "7",
          "1 1 donor",
          "1 14 hydrophobe",
          "1 2 acceptor",
          "1 3 donor",
          "5 4 5 6 7 9 hydrophobe",
          "6 11 13 15 16 17 18 rings",
          "6 3 8 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 15
    }
  }
}