PC-Compounds ::= {
  {
    id {
      id cid 338733
    },
    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
      },
      element {
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15
      },
      aid2 {
        16,
        40,
        3,
        4,
        17,
        18,
        5,
        19,
        20,
        6,
        21,
        22,
        9,
        10,
        23,
        7,
        24,
        25,
        8,
        26,
        27,
        11,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        12,
        13,
        14,
        36,
        15,
        37,
        16,
        38,
        16,
        39
      },
      order {
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 64636, 10, -4 },
              { -37189, 10, -4 },
              { -47675, 10, -4 },
              { -22998, 10, -4 },
              { -62167, 10, -4 },
              { -12501, 10, -4 },
              { 1679, 10, -4 },
              { 12166, 10, -4 },
              { -64777, 10, -4 },
              { -65354, 10, -4 },
              { 26183, 10, -4 },
              { 32419, 10, -4 },
              { 32618, 10, -4 },
              { 45391, 10, -4 },
              { 4559, 10, -3 },
              { 51978, 10, -4 },
              { -38414, 10, -4 },
              { -38323, 10, -4 },
              { -46351, 10, -4 },
              { -45988, 10, -4 },
              { -21577, 10, -4 },
              { -21636, 10, -4 },
              { -68826, 10, -4 },
              { -14039, 10, -4 },
              { -13738, 10, -4 },
              { 296, 10, -3 },
              { 3125, 10, -4 },
              { 10725, 10, -4 },
              { 10843, 10, -4 },
              { -61663, 10, -4 },
              { -59581, 10, -4 },
              { -75483, 10, -4 },
              { -76029, 10, -4 },
              { -63047, 10, -4 },
              { -59848, 10, -4 },
              { 27366, 10, -4 },
              { 2772, 10, -3 },
              { 50254, 10, -4 },
              { 50667, 10, -4 },
              { 67488, 10, -4 }
            },
            y {
              { 53, 10, -3 },
              { 76, 10, -4 },
              { 1031, 10, -4 },
              { 358, 10, -4 },
              { 72, 10, -4 },
              { -27, 10, -3 },
              { -321, 10, -4 },
              { -614, 10, -4 },
              { -12831, 10, -4 },
              { 1216, 10, -3 },
              { -31, 10, -3 },
              { 119, 10, -2 },
              { -12246, 10, -4 },
              { 12181, 10, -4 },
              { -11965, 10, -4 },
              { 249, 10, -4 },
              { -9207, 10, -4 },
              { 8402, 10, -4 },
              { 10425, 10, -4 },
              { -7068, 10, -4 },
              { 9515, 10, -4 },
              { -8111, 10, -4 },
              { 29, 10, -3 },
              { -9306, 10, -4 },
              { 8331, 10, -4 },
              { -9016, 10, -4 },
              { 859, 10, -3 },
              { 7907, 10, -4 },
              { -9583, 10, -4 },
              { -21582, 10, -4 },
              { -13028, 10, -4 },
              { -13873, 10, -4 },
              { 12307, 10, -4 },
              { 21532, 10, -4 },
              { 11993, 10, -4 },
              { 21245, 10, -4 },
              { -21806, 10, -4 },
              { 21761, 10, -4 },
              { -21292, 10, -4 },
              { 9791, 10, -4 }
            },
            z {
              { 9219, 10, -4 },
              { -706, 10, -4 },
              { 10417, 10, -4 },
              { 5024, 10, -4 },
              { 5295, 10, -4 },
              { -6085, 10, -4 },
              { -348, 10, -4 },
              { -11487, 10, -4 },
              { -2491, 10, -4 },
              { -3538, 10, -4 },
              { -5953, 10, -4 },
              { -3866, 10, -4 },
              { -304, 10, -3 },
              { 1253, 10, -4 },
              { 208, 10, -3 },
              { 4226, 10, -4 },
              { -638, 10, -3 },
              { -7731, 10, -4 },
              { 1593, 10, -3 },
              { 17628, 10, -4 },
              { 10892, 10, -4 },
              { 11859, 10, -4 },
              { 1401, 10, -3 },
              { -12109, 10, -4 },
              { -12777, 10, -4 },
              { 6223, 10, -4 },
              { 5892, 10, -4 },
              { -18257, 10, -4 },
              { -17676, 10, -4 },
              { 3307, 10, -4 },
              { -1212, 10, -3 },
              { -4579, 10, -4 },
              { -601, 10, -3 },
              { 1635, 10, -4 },
              { -12994, 10, -4 },
              { -6132, 10, -4 },
              { -466, 10, -3 },
              { 2884, 10, -4 },
              { 438, 10, -3 },
              { 10059, 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 "00052B2D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 229411, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 15223, 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 {
                  "10354089 29 18202565081912689416",
                  "10688039 33 18334013874003534732",
                  "11287383 113 18343304781986257803",
                  "11724838 91 17917425466720851750",
                  "12091667 2 18259705601902217833",
                  "12236239 1 18343302561398657455",
                  "12596602 18 18202003213943211907",
                  "12714333 28 15052015662693982312",
                  "12730499 353 12751243614166872428",
                  "12916748 109 14979965756610714547",
                  "13167372 99 18200599094602800753",
                  "13533116 47 18335984173297026402",
                  "13964095 4 12612745814086440735",
                  "14123238 8 16272211873342450195",
                  "14123256 10 15913326893117581597",
                  "1420 363 16950285104938738555",
                  "14251718 22 13039185901308326501",
                  "14251732 16 18130786810830250803",
                  "14251764 18 18040154033008858532",
                  "14251764 46 16487256560573261326",
                  "15183329 4 12612746922219508791",
                  "15348495 7 17822583814571275361",
                  "15475509 35 16516226476632785112",
                  "17834072 33 18202565107545375679",
                  "17834072 8 14851603297923264755",
                  "17834076 25 15339120134511995862",
                  "19489759 90 17676488342024852461",
                  "22224240 67 18334571374360122250",
                  "23035841 295 11097857397971957017",
                  "23081809 10 17822301197248977173",
                  "23218964 4 14201397192574738347",
                  "23402539 116 18333168371716093197",
                  "23536379 177 18408886222545628241",
                  "23559900 14 15358272596676870317",
                  "26918003 58 18259707808608189777",
                  "2767999 5 17346878940456153601",
                  "28498 318 15068613873353124363",
                  "29717793 49 12757149061350193994",
                  "300161 21 17846213358617800887",
                  "3472631 163 15913038872452703368",
                  "351380 3 13912324603095129617",
                  "42788 4 18408888438717123813",
                  "4325135 7 14908177547839233041",
                  "5374978 207 18413390930032130304",
                  "59755656 215 15213292011129187891",
                  "7062679 117 13758065304268620101"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 3234, 10, -1 },
                  { 1934, 10, -2 },
                  { 118, 10, -2 },
                  { 92, 10, -2 },
                  { 1616, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { -17, 10, -2 },
                  { 35, 10, -1 },
                  { -18, 10, -2 },
                  { -9, 10, -2 },
                  { 1, 10, -2 },
                  { -1, 10, -2 },
                  { -1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 636046, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 195, 10, 0 }
              }
            }
          }
        },
        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,
              8,
              18,
              14,
              3,
              9,
              12,
              13,
              5,
              15,
              6,
              10,
              2,
              4,
              16,
              7,
              17,
              11,
              19
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.53",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "40 0.45",
          "8 0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 7, 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 {
          "3",
          "1 1 donor",
          "3 5 9 10 hydrophobe",
          "6 11 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}