PC-Compounds ::= {
  {
    id {
      id cid 5335570
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        20,
        26,
        20,
        25,
        7,
        9,
        29,
        6,
        7,
        8,
        11,
        12,
        13,
        10,
        15,
        11,
        16,
        14,
        17,
        28,
        20,
        30,
        31,
        14,
        32,
        33,
        18,
        34,
        21,
        22,
        19,
        35,
        19,
        36,
        37,
        23,
        38,
        24,
        39,
        25,
        40,
        25,
        41,
        27,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 22457, 10, -4 },
              { 12751, 10, -4 },
              { -7214, 10, -3 },
              { -1321, 10, -3 },
              { 9947, 10, -4 },
              { 3687, 10, -4 },
              { 661, 10, -4 },
              { 24084, 10, -4 },
              { -18868, 10, -4 },
              { 27999, 10, -4 },
              { -9725, 10, -4 },
              { 1161, 10, -3 },
              { 5023, 10, -4 },
              { 18504, 10, -4 },
              { 34939, 10, -4 },
              { -32096, 10, -4 },
              { 41499, 10, -4 },
              { 48361, 10, -4 },
              { 51653, 10, -4 },
              { 15487, 10, -4 },
              { -37345, 10, -4 },
              { -41277, 10, -4 },
              { -50504, 10, -4 },
              { -54492, 10, -4 },
              { -60065, 10, -4 },
              { 26774, 10, -4 },
              { 34285, 10, -4 },
              { -13285, 10, -4 },
              { -19047, 10, -4 },
              { 197, 10, -2 },
              { 5135, 10, -4 },
              { -2128, 10, -4 },
              { 21495, 10, -4 },
              { 33739, 10, -4 },
              { 44273, 10, -4 },
              { 56184, 10, -4 },
              { 62026, 10, -4 },
              { -3135, 10, -3 },
              { -37865, 10, -4 },
              { -54546, 10, -4 },
              { -61429, 10, -4 },
              { 18047, 10, -4 },
              { 33349, 10, -4 },
              { 27893, 10, -4 },
              { 4294, 10, -3 },
              { 37739, 10, -4 }
            },
            y {
              { 35632, 10, -4 },
              { 22302, 10, -4 },
              { 4644, 10, -4 },
              { -1676, 10, -3 },
              { -8942, 10, -4 },
              { 4408, 10, -4 },
              { -19196, 10, -4 },
              { -12203, 10, -4 },
              { -4651, 10, -4 },
              { -25492, 10, -4 },
              { 5933, 10, -4 },
              { 16416, 10, -4 },
              { -32043, 10, -4 },
              { -35119, 10, -4 },
              { -3544, 10, -4 },
              { -2344, 10, -4 },
              { -29423, 10, -4 },
              { -7562, 10, -4 },
              { -20528, 10, -4 },
              { 24742, 10, -4 },
              { 10791, 10, -4 },
              { -12964, 10, -4 },
              { 13257, 10, -4 },
              { -10829, 10, -4 },
              { 2536, 10, -4 },
              { 4476, 10, -3 },
              { 56177, 10, -4 },
              { 15798, 10, -4 },
              { -24556, 10, -4 },
              { 14213, 10, -4 },
              { 22993, 10, -4 },
              { -39776, 10, -4 },
              { -45242, 10, -4 },
              { 6948, 10, -4 },
              { -39605, 10, -4 },
              { -401, 10, -4 },
              { -23708, 10, -4 },
              { 19268, 10, -4 },
              { -22901, 10, -4 },
              { 22999, 10, -4 },
              { -18663, 10, -4 },
              { 48651, 10, -4 },
              { 39544, 10, -4 },
              { 61378, 10, -4 },
              { 5242, 10, -3 },
              { 63362, 10, -4 }
            },
            z {
              { -2255, 10, -4 },
              { 1387, 10, -3 },
              { 407, 10, -4 },
              { 1869, 10, -4 },
              { -2068, 10, -4 },
              { -5533, 10, -4 },
              { 1539, 10, -4 },
              { -2084, 10, -4 },
              { -116, 10, -3 },
              { 1412, 10, -4 },
              { -4953, 10, -4 },
              { -9771, 10, -4 },
              { 4886, 10, -4 },
              { 4799, 10, -4 },
              { -5226, 10, -4 },
              { -774, 10, -4 },
              { 1603, 10, -4 },
              { -5003, 10, -4 },
              { -1589, 10, -4 },
              { 2199, 10, -4 },
              { -4164, 10, -4 },
              { 3033, 10, -4 },
              { -3825, 10, -4 },
              { 3472, 10, -4 },
              { 51, 10, -4 },
              { 7889, 10, -4 },
              { 1375, 10, -4 },
              { -7518, 10, -4 },
              { 4534, 10, -4 },
              { -16688, 10, -4 },
              { -15785, 10, -4 },
              { 7602, 10, -4 },
              { 7465, 10, -4 },
              { -7298, 10, -4 },
              { 4297, 10, -4 },
              { -736, 10, -3 },
              { -1353, 10, -4 },
              { -7106, 10, -4 },
              { 5641, 10, -4 },
              { -6328, 10, -4 },
              { 6296, 10, -4 },
              { 13253, 10, -4 },
              { 14932, 10, -4 },
              { -5835, 10, -4 },
              { -4181, 10, -4 },
              { 8861, 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 "00516A1200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 99017, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40642, 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 {
                  "10050765 1 18267584792126411407",
                  "10411042 1 18122344580164248798",
                  "1100329 8 18411138069235227646",
                  "11049842 53 17682975640859680884",
                  "12166972 35 18272650113208900209",
                  "12236239 1 18129942270010355047",
                  "12293681 160 18191050974872483662",
                  "12516196 113 18339921494028403470",
                  "12549972 3 17895772788772704545",
                  "12788726 201 17756706334748326858",
                  "12930653 34 17689720079137169940",
                  "13140716 1 18263923422078282010",
                  "13402501 40 18186805738533571463",
                  "13590594 115 18267030448971096505",
                  "13757389 114 16823352290124450780",
                  "138480 1 18410572855738939888",
                  "13899415 154 18339651048675265614",
                  "14170010 4 18410572864671434611",
                  "14787075 74 18114467760113734306",
                  "14790565 3 18335428954194573356",
                  "14849402 71 18411145740020639577",
                  "14955137 171 18341898441652324743",
                  "15081414 286 18341340980788257718",
                  "15131766 46 15838976852044270106",
                  "15196674 1 18261676956767219023",
                  "15230672 131 17904483258330400828",
                  "15439362 3 18338796848558310696",
                  "15664445 248 18200327528431796094",
                  "15927050 60 18052820540110131694",
                  "1601671 61 18337953381131254251",
                  "17980427 23 17844816893267846385",
                  "17980427 26 18269826682975558092",
                  "18681886 176 18341888571944299787",
                  "18785283 64 18336259158535941448",
                  "21033648 29 17415817138538976523",
                  "21033650 10 14403811811328232995",
                  "21049683 271 18260840279968392220",
                  "21133410 127 18041271188505998677",
                  "21267235 1 18263933128720617463",
                  "21304253 13 18340767044524504768",
                  "23558518 356 17755860067135137474",
                  "23559900 14 18409161100542308043",
                  "24771293 8 18200856466670997530",
                  "249999 5 18339922735384812904",
                  "283562 15 17975138639401734882",
                  "3004659 81 17968664796399545030",
                  "3178227 256 18336559252332985267",
                  "335352 9 18335423439272663663",
                  "3411729 13 18265610060589746232",
                  "350125 39 18335987489385902821",
                  "4073 2 17676501527211013571",
                  "469060 322 18196097638522365928",
                  "5104073 3 18189336771224465067",
                  "5265222 85 17544206334221458244",
                  "57124632 79 18268141135823980784",
                  "6443956 14 18410013195904222476",
                  "67856867 119 18411981386590772415",
                  "9981440 41 17905324387695595569"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53306, 10, -2 },
                  { 1222, 10, -2 },
                  { 564, 10, -2 },
                  { 81, 10, -2 },
                  { 1943, 10, -2 },
                  { 842, 10, -2 },
                  { -4, 10, -2 },
                  { -121, 10, -2 },
                  { 28, 10, -2 },
                  { -1036, 10, -2 },
                  { -144, 10, -2 },
                  { -21, 10, -2 },
                  { 24, 10, -2 },
                  { 75, 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 { 1174782, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2855, 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,
              10,
              3,
              2,
              7,
              9,
              8,
              6,
              11,
              5,
              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 {
          "35",
          "1 -0.43",
          "11 -0.15",
          "12 0.2",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.66",
          "21 -0.15",
          "22 -0.15",
          "23 -0.14",
          "24 -0.14",
          "25 0.54",
          "26 0.28",
          "28 0.15",
          "29 0.4",
          "3 -0.57",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.6",
          "40 0.15",
          "41 0.15",
          "5 0.03",
          "6 -0.17",
          "7 0.1",
          "9 0.1"
        }
      },
      {
        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 { 42, 10, -1 }
      },
      {
        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 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "6 16 21 22 23 24 25 rings",
          "6 4 5 6 7 9 11 rings",
          "6 5 7 8 10 13 14 rings",
          "6 8 10 15 17 18 19 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 4
    }
  }
}