PC-Compounds ::= {
  {
    id {
      id cid 65661
    },
    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,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        10,
        11,
        21,
        8,
        11,
        17,
        12,
        21,
        32,
        7,
        10,
        12,
        11,
        13,
        9,
        14,
        10,
        15,
        16,
        18,
        23,
        19,
        24,
        20,
        25,
        18,
        26,
        27,
        28,
        29,
        30,
        20,
        31,
        33,
        22,
        34,
        35,
        36
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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 {
              { -3604, 10, -4 },
              { 16987, 10, -4 },
              { -48019, 10, -4 },
              { 25292, 10, -4 },
              { -2648, 10, -3 },
              { -5754, 10, -4 },
              { 1177, 10, -4 },
              { 23797, 10, -4 },
              { 12634, 10, -4 },
              { 967, 10, -4 },
              { 15036, 10, -4 },
              { -19333, 10, -4 },
              { -5672, 10, -4 },
              { 34376, 10, -4 },
              { 12051, 10, -4 },
              { -26018, 10, -4 },
              { 39034, 10, -4 },
              { -19175, 10, -4 },
              { 33774, 10, -4 },
              { 22607, 10, -4 },
              { -39876, 10, -4 },
              { -438, 10, -2 },
              { -623, 10, -4 },
              { 43378, 10, -4 },
              { 3332, 10, -4 },
              { -36428, 10, -4 },
              { 44995, 10, -4 },
              { 43414, 10, -4 },
              { 39283, 10, -4 },
              { -24351, 10, -4 },
              { 42089, 10, -4 },
              { -21272, 10, -4 },
              { 22118, 10, -4 },
              { -42643, 10, -4 },
              { -5424, 10, -3 },
              { -37477, 10, -4 }
            },
            y {
              { -10974, 10, -4 },
              { 3101, 10, -3 },
              { -3319, 10, -4 },
              { 10156, 10, -4 },
              { -7687, 10, -4 },
              { 5373, 10, -4 },
              { 16949, 10, -4 },
              { -3757, 10, -4 },
              { -11432, 10, -4 },
              { -5833, 10, -4 },
              { 19625, 10, -4 },
              { 3967, 10, -4 },
              { 27272, 10, -4 },
              { -10589, 10, -4 },
              { -2524, 10, -3 },
              { 14247, 10, -4 },
              { 15084, 10, -4 },
              { 2588, 10, -3 },
              { -24297, 10, -4 },
              { -31639, 10, -4 },
              { -10539, 10, -4 },
              { -24259, 10, -4 },
              { 36544, 10, -4 },
              { -5378, 10, -4 },
              { -3108, 10, -3 },
              { 14098, 10, -4 },
              { 7885, 10, -4 },
              { 16814, 10, -4 },
              { 24567, 10, -4 },
              { 3394, 10, -3 },
              { -29189, 10, -4 },
              { -15009, 10, -4 },
              { -42287, 10, -4 },
              { -24792, 10, -4 },
              { -2626, 10, -3 },
              { -31828, 10, -4 }
            },
            z {
              { -19269, 10, -4 },
              { -8146, 10, -4 },
              { 5947, 10, -4 },
              { -2031, 10, -4 },
              { -2564, 10, -4 },
              { -2702, 10, -4 },
              { 561, 10, -4 },
              { 1306, 10, -4 },
              { -2273, 10, -4 },
              { -9163, 10, -4 },
              { -3764, 10, -4 },
              { 408, 10, -4 },
              { 7156, 10, -4 },
              { 7674, 10, -4 },
              { 31, 10, -3 },
              { 7016, 10, -4 },
              { -3688, 10, -4 },
              { 10438, 10, -4 },
              { 10404, 10, -4 },
              { 6689, 10, -4 },
              { 285, 10, -4 },
              { -4592, 10, -4 },
              { 9776, 10, -4 },
              { 10846, 10, -4 },
              { -255, 10, -3 },
              { 9864, 10, -4 },
              { -9391, 10, -4 },
              { 6193, 10, -4 },
              { -9135, 10, -4 },
              { 15563, 10, -4 },
              { 15395, 10, -4 },
              { -7324, 10, -4 },
              { 8742, 10, -4 },
              { -15454, 10, -4 },
              { -2027, 10, -4 },
              { 135, 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 "0001007D00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1001399, 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 { 35541, 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 {
                  "10090160 65 18190178086344631253",
                  "10967382 1 18338799047301244258",
                  "1100329 8 18050846925248995856",
                  "11578080 2 17604427371245942556",
                  "12251169 10 17980481165825689360",
                  "12553582 1 18121228584055923103",
                  "12633257 1 17981049613221068921",
                  "13004483 165 18048300168651619323",
                  "13083527 12 18411129247387803699",
                  "13140716 1 17907569577929080288",
                  "14178342 30 18051120407228492938",
                  "14223421 5 18267863878731559534",
                  "14251757 5 16539907464870238534",
                  "14787075 74 18194684997365400286",
                  "14790565 3 18048602817390181964",
                  "15099037 8 18337953389889539529",
                  "15375462 189 18340772654010366651",
                  "15375462 478 18271236132222501175",
                  "16945 1 17905608796519980284",
                  "17492 89 18338518530329841219",
                  "19591789 44 17689158232653045371",
                  "20905425 154 18272097079844569037",
                  "21421861 104 18339100210872211969",
                  "21501502 16 18338524031881721313",
                  "23184049 29 18267588996466422687",
                  "2334 1 18339641144549044972",
                  "23388829 49 18342172284566751397",
                  "23559900 14 18338507526338038699",
                  "23598288 3 18131062702344299845",
                  "2748010 2 16538772756264124068",
                  "3797600 57 17989210368979678842",
                  "392239 28 18058436763821305728",
                  "43471831 8 18410014355635309928",
                  "4409770 3 16817703514739401020",
                  "5312544 6 18263367065126299036",
                  "7097593 13 17904764375552785738",
                  "8272917 22 18335425694261660887",
                  "90316 7 17758963614845348776"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42518, 10, -2 },
                  { 705, 10, -2 },
                  { 382, 10, -2 },
                  { 104, 10, -2 },
                  { 453, 10, -2 },
                  { 24, 10, -2 },
                  { 14, 10, -2 },
                  { -388, 10, -2 },
                  { -118, 10, -2 },
                  { -93, 10, -2 },
                  { -44, 10, -2 },
                  { -7, 10, -2 },
                  { -6, 10, -2 },
                  { -171, 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 { 940077, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2252, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              2,
              1,
              3,
              6,
              4,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.57",
          "10 0.4",
          "11 0.54",
          "12 0.12",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.3",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.57",
          "22 0.06",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.37",
          "33 0.15",
          "4 -0.48",
          "5 -0.55",
          "6 0.09",
          "7 0.09",
          "8 0.12",
          "9 0.09"
        }
      },
      {
        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 { 2, 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 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "6 6 7 12 13 16 18 rings",
          "6 8 9 14 15 19 20 rings",
          "7 4 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 5
    }
  }
}