PC-Compounds ::= {
  {
    id {
      id cid 13743
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        18
      },
      aid2 {
        15,
        19,
        13,
        14,
        17,
        19,
        13,
        17,
        30,
        14,
        17,
        31,
        19,
        35,
        36,
        10,
        11,
        13,
        14,
        12,
        20,
        21,
        15,
        22,
        23,
        16,
        24,
        25,
        26,
        27,
        18,
        28,
        29,
        32,
        33,
        34
      },
      order {
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -3217, 10, -3 },
              { 19942, 10, -4 },
              { 1673, 10, -4 },
              { 1879, 10, -3 },
              { -42879, 10, -4 },
              { 18461, 10, -4 },
              { 933, 10, -3 },
              { -54704, 10, -4 },
              { 5222, 10, -4 },
              { 7542, 10, -4 },
              { -8747, 10, -4 },
              { 21686, 10, -4 },
              { 15361, 10, -4 },
              { 5387, 10, -4 },
              { -19588, 10, -4 },
              { 24045, 10, -4 },
              { 15593, 10, -4 },
              { 38241, 10, -4 },
              { -43186, 10, -4 },
              { 668, 10, -4 },
              { 5877, 10, -4 },
              { -10626, 10, -4 },
              { -9493, 10, -4 },
              { 23446, 10, -4 },
              { 2922, 10, -3 },
              { -19669, 10, -4 },
              { -18708, 10, -4 },
              { 16985, 10, -4 },
              { 22239, 10, -4 },
              { 24107, 10, -4 },
              { 8244, 10, -4 },
              { 45557, 10, -4 },
              { 40308, 10, -4 },
              { 39697, 10, -4 },
              { -54443, 10, -4 },
              { -63829, 10, -4 }
            },
            y {
              { 435, 10, -4 },
              { 2357, 10, -4 },
              { -151, 10, -3 },
              { 3843, 10, -3 },
              { -12375, 10, -4 },
              { 20609, 10, -4 },
              { 1868, 10, -3 },
              { -885, 10, -4 },
              { 665, 10, -4 },
              { -14511, 10, -4 },
              { 3816, 10, -4 },
              { -17936, 10, -4 },
              { 7598, 10, -4 },
              { 5488, 10, -4 },
              { -3042, 10, -4 },
              { -33023, 10, -4 },
              { 26775, 10, -4 },
              { -36629, 10, -4 },
              { -4941, 10, -4 },
              { -19907, 10, -4 },
              { -18378, 10, -4 },
              { 14641, 10, -4 },
              { 762, 10, -4 },
              { -14554, 10, -4 },
              { -13046, 10, -4 },
              { 247, 10, -4 },
              { -13931, 10, -4 },
              { -38208, 10, -4 },
              { -36644, 10, -4 },
              { 25949, 10, -4 },
              { 22598, 10, -4 },
              { -31896, 10, -4 },
              { -33417, 10, -4 },
              { -47464, 10, -4 },
              { 5285, 10, -4 },
              { -3934, 10, -4 }
            },
            z {
              { 6205, 10, -4 },
              { 22199, 10, -4 },
              { -20886, 10, -4 },
              { -6138, 10, -4 },
              { -9644, 10, -4 },
              { 8382, 10, -4 },
              { -13138, 10, -4 },
              { 6383, 10, -4 },
              { 3003, 10, -4 },
              { 3381, 10, -4 },
              { 8646, 10, -4 },
              { -1063, 10, -4 },
              { 12049, 10, -4 },
              { -11467, 10, -4 },
              { 593, 10, -4 },
              { -395, 10, -4 },
              { -3737, 10, -4 },
              { -4478, 10, -4 },
              { 106, 10, -4 },
              { -3227, 10, -4 },
              { 13522, 10, -4 },
              { 8707, 10, -4 },
              { 19172, 10, -4 },
              { -11341, 10, -4 },
              { 519, 10, -3 },
              { -9828, 10, -4 },
              { 1023, 10, -4 },
              { -6987, 10, -4 },
              { 9795, 10, -4 },
              { 14931, 10, -4 },
              { -22451, 10, -4 },
              { 2149, 10, -4 },
              { -14736, 10, -4 },
              { -3953, 10, -4 },
              { 1443, 10, -3 },
              { 3166, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000035AF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 417867, 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 { 45713, 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 {
                  "12423570 1 13730867491921395184",
                  "12969540 37 18410848871686285967",
                  "13134695 92 18336271145594265167",
                  "13955234 65 18337965587765582371",
                  "14817 1 9251352379100064196",
                  "15906896 17 17262999659394469902",
                  "16945 1 18129077022772355952",
                  "17539 30 17760644763807885710",
                  "1813 80 18262235500052202050",
                  "18186145 218 17385442129468518667",
                  "20600515 1 17412478926320493200",
                  "20671657 53 18339930286000466663",
                  "21524375 3 17465660491237861501",
                  "2255824 54 18412832399447316127",
                  "23419403 2 17913185608229555752",
                  "23559900 14 18409166606574668283",
                  "3060560 45 18337110193415201068",
                  "458136 41 18194413401082372339",
                  "7364860 26 18409172138012179105",
                  "77188 2 18265901254850120028"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 34672, 10, -2 },
                  { 69, 10, -1 },
                  { 385, 10, -2 },
                  { 141, 10, -2 },
                  { 1133, 10, -2 },
                  { 132, 10, -2 },
                  { -1, 10, -2 },
                  { -677, 10, -2 },
                  { -34, 10, -2 },
                  { -569, 10, -2 },
                  { 95, 10, -2 },
                  { -41, 10, -2 },
                  { 44, 10, -2 },
                  { 9, 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 { 705174, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1979, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              29,
              19,
              30,
              24,
              47,
              55,
              58,
              46,
              42,
              57,
              51,
              9,
              39,
              44,
              21,
              41,
              36,
              53,
              15,
              33,
              28,
              43,
              31,
              32,
              56,
              18,
              37,
              52,
              48,
              59,
              12,
              27,
              50,
              13,
              10,
              54,
              45,
              38,
              22,
              17,
              14,
              26,
              20,
              3,
              6,
              35,
              2,
              8,
              7,
              49,
              11,
              16,
              25,
              4,
              23,
              5,
              34,
              40
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.43",
          "13 0.57",
          "14 0.57",
          "15 0.28",
          "17 0.69",
          "19 0.78",
          "2 -0.57",
          "3 -0.57",
          "30 0.37",
          "31 0.37",
          "35 0.37",
          "36 0.37",
          "4 -0.57",
          "5 -0.57",
          "6 -0.49",
          "7 -0.49",
          "8 -0.8",
          "9 0.12"
        }
      },
      {
        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 { 76, 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 {
          "9",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "6 6 7 9 13 14 17 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}