PC-Compounds ::= {
  {
    id {
      id cid 25249076
    },
    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
      },
      element {
        s,
        n,
        n,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        16,
        18,
        6,
        7,
        11,
        17,
        18,
        24,
        25,
        9,
        10,
        14,
        26,
        27,
        12,
        13,
        15,
        12,
        28,
        13,
        29,
        30,
        31,
        32,
        33,
        34,
        24,
        35,
        36,
        19,
        37,
        17,
        20,
        21,
        19,
        25,
        22,
        38,
        23,
        39,
        23,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        triple,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 8,
        lbottom 37,
        right 19,
        rtop 18,
        rbottom 25,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -3784, 10, -3 },
              { 49946, 10, -4 },
              { -3549, 10, -3 },
              { 78461, 10, -4 },
              { -3851, 10, -4 },
              { 36022, 10, -4 },
              { 5909, 10, -3 },
              { 8478, 10, -4 },
              { 2759, 10, -3 },
              { 30682, 10, -4 },
              { 55293, 10, -4 },
              { 13818, 10, -4 },
              { 1691, 10, -3 },
              { 61802, 10, -4 },
              { -6038, 10, -4 },
              { -52228, 10, -4 },
              { -48966, 10, -4 },
              { -28762, 10, -4 },
              { -14794, 10, -4 },
              { -65448, 10, -4 },
              { -59321, 10, -4 },
              { -75506, 10, -4 },
              { -72505, 10, -4 },
              { 71114, 10, -4 },
              { -8457, 10, -4 },
              { 68587, 10, -4 },
              { 55499, 10, -4 },
              { 31351, 10, -4 },
              { 36721, 10, -4 },
              { 65903, 10, -4 },
              { 50137, 10, -4 },
              { 54528, 10, -4 },
              { 737, 10, -3 },
              { 12889, 10, -4 },
              { 66146, 10, -4 },
              { 52618, 10, -4 },
              { -9705, 10, -4 },
              { -67866, 10, -4 },
              { -57089, 10, -4 },
              { -85806, 10, -4 },
              { -8046, 10, -3 }
            },
            y {
              { -3328, 10, -4 },
              { 10609, 10, -4 },
              { 739, 10, -4 },
              { -28542, 10, -4 },
              { -421, 10, -4 },
              { 9036, 10, -4 },
              { 552, 10, -4 },
              { 5926, 10, -4 },
              { 20098, 10, -4 },
              { -3581, 10, -4 },
              { 22232, 10, -4 },
              { 18542, 10, -4 },
              { -5135, 10, -4 },
              { -10109, 10, -4 },
              { 4286, 10, -4 },
              { -3833, 10, -4 },
              { -142, 10, -3 },
              { -31, 10, -4 },
              { 1632, 10, -4 },
              { -6194, 10, -4 },
              { -1374, 10, -4 },
              { -6093, 10, -4 },
              { -3717, 10, -4 },
              { -20406, 10, -4 },
              { 533, 10, -4 },
              { 5341, 10, -4 },
              { -39, 10, -2 },
              { 30101, 10, -4 },
              { -12516, 10, -4 },
              { 20894, 10, -4 },
              { 24031, 10, -4 },
              { 31155, 10, -4 },
              { 2726, 10, -3 },
              { -15024, 10, -4 },
              { -5358, 10, -4 },
              { -1494, 10, -3 },
              { 5278, 10, -4 },
              { -8057, 10, -4 },
              { 473, 10, -4 },
              { -7898, 10, -4 },
              { -3677, 10, -4 }
            },
            z {
              { 1573, 10, -3 },
              { -1045, 10, -4 },
              { -963, 10, -3 },
              { -417, 10, -3 },
              { 26674, 10, -4 },
              { -2631, 10, -4 },
              { -6081, 10, -4 },
              { -5771, 10, -4 },
              { -1578, 10, -4 },
              { -5253, 10, -4 },
              { 5764, 10, -4 },
              { -3147, 10, -4 },
              { -6822, 10, -4 },
              { 4482, 10, -4 },
              { -7421, 10, -4 },
              { 624, 10, -3 },
              { -7139, 10, -4 },
              { 1614, 10, -4 },
              { 2955, 10, -4 },
              { 1034, 10, -3 },
              { -16735, 10, -4 },
              { 644, 10, -4 },
              { -12723, 10, -4 },
              { -364, 10, -4 },
              { 16065, 10, -4 },
              { -8845, 10, -4 },
              { -15456, 10, -4 },
              { 345, 10, -4 },
              { -6309, 10, -4 },
              { 8167, 10, -4 },
              { 15265, 10, -4 },
              { -539, 10, -4 },
              { -2328, 10, -4 },
              { -8894, 10, -4 },
              { 13372, 10, -4 },
              { 7942, 10, -4 },
              { -17608, 10, -4 },
              { 20759, 10, -4 },
              { -27205, 10, -4 },
              { 3606, 10, -4 },
              { -20125, 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 "0181453400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 780934, 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 { 35593, 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 {
                  "106641 1 13254789157789363063",
                  "10670039 82 16009025052040735727",
                  "117089 54 17903355915061443466",
                  "11719270 70 17846780702370603014",
                  "12166972 35 17917713526004448328",
                  "12236239 1 17346322621758274589",
                  "13533116 47 18272369785378880040",
                  "13668630 136 18187365432537642755",
                  "13685833 64 18335422353088431894",
                  "13914758 101 18341333305845230361",
                  "14251764 18 17917713513672901108",
                  "14461889 52 14333406766034112510",
                  "15183329 4 14707208807596726894",
                  "15419008 47 17748818635852204861",
                  "15510794 2 17676488371899518346",
                  "21130935 74 18340771541044358906",
                  "21267235 1 18411703145909195046",
                  "21307412 95 17603880974724460938",
                  "21344244 78 17418088790335004384",
                  "2215653 11 17822010908957202842",
                  "23081809 10 18060147552042454272",
                  "23559900 14 17531250616173605877",
                  "23569943 247 18043810888297755258",
                  "23576562 1 14419001590120198159",
                  "3004659 81 15791735213167821870",
                  "34797466 226 16805327730090948972",
                  "3545911 37 16805599292240824833",
                  "5104073 3 13901365697602467174",
                  "5283156 175 17989488502646023139",
                  "59682541 35 15195276547937587362",
                  "59755656 215 16950276300081832275"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49841, 10, -2 },
                  { 2258, 10, -2 },
                  { 175, 10, -2 },
                  { 147, 10, -2 },
                  { 117, 10, -2 },
                  { 2, 10, -1 },
                  { -63, 10, -2 },
                  { 1089, 10, -2 },
                  { 379, 10, -2 },
                  { 55, 10, -1 },
                  { 6, 10, -2 },
                  { -193, 10, -2 },
                  { 12, 10, -2 },
                  { 88, 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 { 1062199, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2769, 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,
              13,
              33,
              46,
              50,
              39,
              7,
              34,
              53,
              5,
              38,
              8,
              51,
              36,
              23,
              40,
              28,
              26,
              6,
              44,
              11,
              47,
              22,
              29,
              55,
              32,
              37,
              24,
              35,
              10,
              31,
              54,
              45,
              9,
              43,
              48,
              19,
              17,
              41,
              27,
              18,
              21,
              16,
              25,
              49,
              42,
              2,
              14,
              30,
              20,
              52,
              15,
              3,
              4,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.08",
          "10 -0.15",
          "11 0.37",
          "12 -0.15",
          "13 -0.15",
          "14 0.2",
          "15 -0.18",
          "16 0.04",
          "17 0.23",
          "18 0.33",
          "19 0.11",
          "2 -0.84",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.36",
          "25 0.49",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "33 0.15",
          "34 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.56",
          "40 0.15",
          "41 0.15",
          "5 -0.56",
          "6 0.1",
          "7 0.37",
          "8 0.03",
          "9 -0.15"
        }
      },
      {
        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 { 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 2 cation",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "5 1 3 16 17 18 rings",
          "6 16 17 20 21 22 23 rings",
          "6 6 8 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}