PC-Compounds ::= {
  {
    id {
      id cid 3276
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        15
      },
      aid2 {
        10,
        14,
        25,
        8,
        8,
        9,
        12,
        13,
        10,
        11,
        20,
        12,
        15,
        12,
        10,
        16,
        17,
        14,
        18,
        19,
        15,
        21,
        22,
        23,
        24
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 8865, 10, -4 },
              { 43055, 10, -4 },
              { -24641, 10, -4 },
              { -3797, 10, -4 },
              { -13242, 10, -4 },
              { 23669, 10, -4 },
              { -32129, 10, -4 },
              { -16138, 10, -4 },
              { 152, 10, -4 },
              { 11076, 10, -4 },
              { 35874, 10, -4 },
              { -20446, 10, -4 },
              { -20577, 10, -4 },
              { 40549, 10, -4 },
              { -32272, 10, -4 },
              { 886, 10, -4 },
              { 1289, 10, -4 },
              { 43314, 10, -4 },
              { 34244, 10, -4 },
              { 24466, 10, -4 },
              { -17085, 10, -4 },
              { 49806, 10, -4 },
              { 32946, 10, -4 },
              { -40785, 10, -4 },
              { 46069, 10, -4 }
            },
            y {
              { -10024, 10, -4 },
              { 13058, 10, -4 },
              { 25822, 10, -4 },
              { 19072, 10, -4 },
              { -7308, 10, -4 },
              { -7614, 10, -4 },
              { -697, 10, -4 },
              { 16518, 10, -4 },
              { -6754, 10, -4 },
              { -8322, 10, -4 },
              { -8834, 10, -4 },
              { 3201, 10, -4 },
              { -18619, 10, -4 },
              { 4791, 10, -4 },
              { -1429, 10, -3 },
              { -15076, 10, -4 },
              { 249, 10, -3 },
              { -13275, 10, -4 },
              { -15563, 10, -4 },
              { -6087, 10, -4 },
              { -28421, 10, -4 },
              { 3817, 10, -4 },
              { 9618, 10, -4 },
              { -2027, 10, -3 },
              { 21662, 10, -4 }
            },
            z {
              { 11934, 10, -4 },
              { -46, 10, -2 },
              { -819, 10, -4 },
              { 112, 10, -3 },
              { -4614, 10, -4 },
              { -5803, 10, -4 },
              { 4682, 10, -4 },
              { 129, 10, -4 },
              { -10388, 10, -4 },
              { -25, 10, -4 },
              { 1826, 10, -4 },
              { 87, 10, -4 },
              { -3007, 10, -4 },
              { 669, 10, -3 },
              { 2788, 10, -4 },
              { -175, 10, -2 },
              { -16115, 10, -4 },
              { -4868, 10, -4 },
              { 10304, 10, -4 },
              { -15816, 10, -4 },
              { -594, 10, -3 },
              { 12442, 10, -4 },
              { 12915, 10, -4 },
              { 5696, 10, -4 },
              { -1217, 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 "00000CCC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 200167, 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 { 4068, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10608611 8 18270962341195523086",
                  "11132069 177 18413107277253676010",
                  "11715629 250 18131059485603588376",
                  "122479 349 18127407856620849213",
                  "13764800 53 18270678649820599905",
                  "13897977 13 18409450293037432700",
                  "13897977 58 18339930406290887764",
                  "14289901 80 18408038520397590370",
                  "14787075 74 17825672423974112138",
                  "15207287 21 12973879325359522627",
                  "18186145 218 17918001542564204622",
                  "20510252 161 18343023250963995507",
                  "20871998 184 18272934912448372687",
                  "21652331 79 18339923826591128120",
                  "22169311 21 8142079841248964718",
                  "22802520 49 17700426783908021438",
                  "22959321 54 18189901001489460164",
                  "23236772 104 18113617859205262603",
                  "23402539 116 18339913913437610430",
                  "23557571 272 18202013126690417828",
                  "23559900 14 18198902496895886638",
                  "2748010 2 17907596739502596943",
                  "7097593 13 17827625964406195338"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 26529, 10, -2 },
                  { 701, 10, -2 },
                  { 21, 10, -1 },
                  { 83, 10, -2 },
                  { 671, 10, -2 },
                  { 127, 10, -2 },
                  { 2, 10, -2 },
                  { 49, 10, -2 },
                  { 73, 10, -2 },
                  { -148, 10, -2 },
                  { -7, 10, -2 },
                  { 21, 10, -2 },
                  { -16, 10, -2 },
                  { -6, 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 { 540053, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1537, 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,
              30,
              22,
              36,
              35,
              40,
              46,
              25,
              16,
              19,
              48,
              33,
              31,
              54,
              27,
              41,
              29,
              28,
              11,
              15,
              47,
              32,
              37,
              34,
              24,
              45,
              13,
              12,
              18,
              5,
              52,
              14,
              43,
              8,
              20,
              49,
              23,
              9,
              53,
              21,
              51,
              38,
              50,
              26,
              2,
              7,
              39,
              44,
              42,
              3,
              17,
              10,
              6,
              4
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.57",
          "11 0.3",
          "12 0.27",
          "13 -0.3",
          "14 0.28",
          "15 0.08",
          "2 -0.68",
          "20 0.37",
          "21 0.15",
          "24 0.15",
          "25 0.4",
          "3 -0.52",
          "4 -0.52",
          "5 0.05",
          "6 -0.73",
          "7 -0.57",
          "8 0.96",
          "9 0.32"
        }
      },
      {
        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 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "4 5 7 8 12 cation",
          "5 5 7 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 2
    }
  }
}