PC-Compounds ::= {
  {
    id {
      id cid 31898740
    },
    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,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        18,
        19,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        12,
        13,
        17,
        23,
        18,
        24,
        20,
        25,
        15,
        17,
        20,
        14,
        15,
        19,
        12,
        15,
        30,
        11,
        12,
        17,
        13,
        16,
        20,
        18,
        28,
        29,
        31,
        32,
        33,
        21,
        34,
        35,
        36,
        22,
        37,
        24,
        38,
        26,
        39,
        40,
        41,
        27,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 19575, 10, -4 },
              { -12435, 10, -4 },
              { -52218, 10, -4 },
              { 4688, 10, -3 },
              { -556, 10, -4 },
              { 2749, 10, -4 },
              { 52824, 10, -4 },
              { -22646, 10, -4 },
              { -635, 10, -3 },
              { 9695, 10, -4 },
              { 2361, 10, -3 },
              { 6155, 10, -4 },
              { 30174, 10, -4 },
              { -32786, 10, -4 },
              { -9065, 10, -4 },
              { 30253, 10, -4 },
              { 132, 10, -4 },
              { -38793, 10, -4 },
              { -27418, 10, -4 },
              { 43997, 10, -4 },
              { -3348, 10, -3 },
              { -44337, 10, -4 },
              { -22838, 10, -4 },
              { -55512, 10, -4 },
              { 60446, 10, -4 },
              { -29392, 10, -4 },
              { 61334, 10, -4 },
              { -40696, 10, -4 },
              { -28977, 10, -4 },
              { -13829, 10, -4 },
              { 37983, 10, -4 },
              { 34871, 10, -4 },
              { 23305, 10, -4 },
              { -35274, 10, -4 },
              { -19327, 10, -4 },
              { -3143, 10, -3 },
              { -23118, 10, -4 },
              { -44053, 10, -4 },
              { -30137, 10, -4 },
              { -1903, 10, -3 },
              { -65979, 10, -4 },
              { 66857, 10, -4 },
              { 63644, 10, -4 },
              { -22126, 10, -4 },
              { -33613, 10, -4 },
              { -37434, 10, -4 },
              { 54809, 10, -4 },
              { 57969, 10, -4 },
              { 71591, 10, -4 }
            },
            y {
              { -9448, 10, -4 },
              { 21137, 10, -4 },
              { -9622, 10, -4 },
              { -1245, 10, -3 },
              { -27614, 10, -4 },
              { 36486, 10, -4 },
              { 966, 10, -3 },
              { -21637, 10, -4 },
              { -5086, 10, -4 },
              { 14264, 10, -4 },
              { 15824, 10, -4 },
              { 1029, 10, -4 },
              { 3723, 10, -4 },
              { -1116, 10, -3 },
              { -18729, 10, -4 },
              { 28955, 10, -4 },
              { 25, 10, -1 },
              { -7864, 10, -4 },
              { -35273, 10, -4 },
              { 1024, 10, -4 },
              { -3265, 10, -4 },
              { -2127, 10, -4 },
              { 30951, 10, -4 },
              { -6109, 10, -4 },
              { -16436, 10, -4 },
              { 30297, 10, -4 },
              { -3153, 10, -3 },
              { -14832, 10, -4 },
              { -2223, 10, -4 },
              { 1693, 10, -4 },
              { 28455, 10, -4 },
              { 32346, 10, -4 },
              { 36681, 10, -4 },
              { -37381, 10, -4 },
              { -42504, 10, -4 },
              { -3622, 10, -3 },
              { -1015, 10, -4 },
              { 1175, 10, -4 },
              { 28518, 10, -4 },
              { 40996, 10, -4 },
              { -697, 10, -3 },
              { -11948, 10, -4 },
              { -12987, 10, -4 },
              { 32189, 10, -4 },
              { 20378, 10, -4 },
              { 37671, 10, -4 },
              { -3614, 10, -3 },
              { -35117, 10, -4 },
              { -34931, 10, -4 }
            },
            z {
              { -172, 10, -3 },
              { 722, 10, -4 },
              { 3342, 10, -4 },
              { 3096, 10, -4 },
              { -6688, 10, -4 },
              { -7264, 10, -4 },
              { 5493, 10, -4 },
              { -10181, 10, -4 },
              { -621, 10, -3 },
              { -2118, 10, -4 },
              { 518, 10, -4 },
              { -3554, 10, -4 },
              { 999, 10, -4 },
              { -11179, 10, -4 },
              { -7517, 10, -4 },
              { 2512, 10, -4 },
              { -3227, 10, -4 },
              { 218, 10, -3 },
              { -12107, 10, -4 },
              { 3366, 10, -4 },
              { 14005, 10, -4 },
              { 23013, 10, -4 },
              { 73, 10, -4 },
              { 16048, 10, -4 },
              { 5343, 10, -4 },
              { -13557, 10, -4 },
              { 4611, 10, -4 },
              { -17852, 10, -4 },
              { -16151, 10, -4 },
              { -677, 10, -3 },
              { 10239, 10, -4 },
              { -6816, 10, -4 },
              { 5915, 10, -4 },
              { -4795, 10, -4 },
              { -10815, 10, -4 },
              { -22238, 10, -4 },
              { 16046, 10, -4 },
              { 33295, 10, -4 },
              { 7858, 10, -4 },
              { 2223, 10, -4 },
              { 1857, 10, -3 },
              { -2322, 10, -4 },
              { 15235, 10, -4 },
              { -21523, 10, -4 },
              { -1537, 10, -3 },
              { -14331, 10, -4 },
              { 121, 10, -2 },
              { -5172, 10, -4 },
              { 6287, 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 "01E6BC7400000014"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 533193, 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 { 35523, 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 {
                  "10688039 33 18040719194976296333",
                  "10906281 52 18046348802332915696",
                  "12107183 9 18343306959097301571",
                  "12422481 6 18200882785497507018",
                  "12633257 1 18131358539211528436",
                  "13009979 54 17914624001604167619",
                  "13140716 1 18196940087372018859",
                  "14117953 113 18341618079963258629",
                  "14739800 52 17058641005309948400",
                  "14790565 3 17400364941140681916",
                  "14866123 147 18268137665822831678",
                  "15042514 8 18265331716612214324",
                  "15685185 35 16884446546801563668",
                  "16120349 21 18129951061972076762",
                  "16728300 4 17970056756408122675",
                  "17818456 19 17917721243896648410",
                  "17980427 23 17417812915162287933",
                  "1813 80 17894348908403756812",
                  "19591789 44 18410571765059820476",
                  "20261772 1 18341337776721413161",
                  "20739085 24 18337399351903904780",
                  "21421861 104 18263633108892164032",
                  "21796203 349 17976298821083543624",
                  "22182313 1 18198351649669221319",
                  "23559900 14 18199450110043086608",
                  "350125 39 18411421713207437044",
                  "4409770 3 18336536106870128757",
                  "460360 51 18265620866505650718",
                  "5104073 3 18128816528663862098",
                  "513202 73 18262239902393622010",
                  "56633871 153 18413671322392706967",
                  "7064713 232 17917726703295960617"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51432, 10, -2 },
                  { 1233, 10, -2 },
                  { 437, 10, -2 },
                  { 132, 10, -2 },
                  { 957, 10, -2 },
                  { 134, 10, -2 },
                  { 42, 10, -2 },
                  { -8, 10, 0 },
                  { 563, 10, -2 },
                  { 34, 10, -2 },
                  { -157, 10, -2 },
                  { -216, 10, -2 },
                  { -34, 10, -2 },
                  { -32, 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 { 1060059, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2977, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              20,
              54,
              5,
              56,
              11,
              42,
              66,
              10,
              18,
              23,
              45,
              37,
              8,
              48,
              39,
              7,
              27,
              28,
              36,
              57,
              55,
              26,
              22,
              61,
              49,
              60,
              43,
              30,
              59,
              15,
              29,
              31,
              46,
              41,
              19,
              14,
              51,
              32,
              68,
              52,
              64,
              3,
              12,
              16,
              58,
              35,
              40,
              9,
              34,
              21,
              24,
              63,
              33,
              47,
              38,
              65,
              4,
              53,
              13,
              69,
              17,
              44,
              50,
              1,
              25,
              67,
              2,
              6,
              62
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.08",
          "10 -0.09",
          "11 -0.18",
          "12 0.1",
          "13 -0.05",
          "14 0.48",
          "15 0.69",
          "16 0.18",
          "17 0.81",
          "18 -0.04",
          "19 0.3",
          "2 -0.43",
          "20 0.81",
          "21 -0.15",
          "22 -0.15",
          "23 0.28",
          "24 -0.01",
          "25 0.28",
          "3 -0.28",
          "30 0.37",
          "37 0.15",
          "38 0.15",
          "4 -0.43",
          "41 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.57",
          "8 -0.66",
          "9 -0.49"
        }
      },
      {
        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 { 11, 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 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 1 10 11 12 13 rings",
          "5 3 18 21 22 24 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 14
    }
  }
}