PC-Compounds ::= {
  {
    id {
      id cid 65056237
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        12,
        14,
        11,
        31,
        11,
        6,
        8,
        10,
        12,
        15,
        7,
        11,
        20,
        9,
        21,
        22,
        9,
        23,
        24,
        25,
        26,
        12,
        13,
        27,
        28,
        29,
        30,
        15,
        16,
        17,
        18,
        32,
        19,
        33,
        19,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 11,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 12,
        bottom 13,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -16402, 10, -4 },
              { 47621, 10, -4 },
              { 31895, 10, -4 },
              { 17156, 10, -4 },
              { -11255, 10, -4 },
              { 31504, 10, -4 },
              { 37624, 10, -4 },
              { 13969, 10, -4 },
              { 25906, 10, -4 },
              { 8887, 10, -4 },
              { 36719, 10, -4 },
              { -5845, 10, -4 },
              { 1344, 10, -3 },
              { -29589, 10, -4 },
              { -24873, 10, -4 },
              { -43133, 10, -4 },
              { -34057, 10, -4 },
              { -52013, 10, -4 },
              { -47554, 10, -4 },
              { 33563, 10, -4 },
              { 41896, 10, -4 },
              { 45507, 10, -4 },
              { 13395, 10, -4 },
              { 4698, 10, -4 },
              { 24997, 10, -4 },
              { 27038, 10, -4 },
              { 10501, 10, -4 },
              { 13195, 10, -4 },
              { 23307, 10, -4 },
              { 6534, 10, -4 },
              { 51197, 10, -4 },
              { -46685, 10, -4 },
              { -30682, 10, -4 },
              { -6254, 10, -3 },
              { -54607, 10, -4 }
            },
            y {
              { -8378, 10, -4 },
              { 13546, 10, -4 },
              { 1559, 10, -3 },
              { -3892, 10, -4 },
              { 7265, 10, -4 },
              { -3428, 10, -4 },
              { -15412, 10, -4 },
              { -17866, 10, -4 },
              { -22116, 10, -4 },
              { 1497, 10, -4 },
              { 9482, 10, -4 },
              { 967, 10, -4 },
              { 15734, 10, -4 },
              { -3774, 10, -4 },
              { 4644, 10, -4 },
              { -7352, 10, -4 },
              { 9642, 10, -4 },
              { -2269, 10, -4 },
              { 612, 10, -3 },
              { -4231, 10, -4 },
              { -22358, 10, -4 },
              { -12774, 10, -4 },
              { -23987, 10, -4 },
              { -19023, 10, -4 },
              { -18302, 10, -4 },
              { -32986, 10, -4 },
              { -4424, 10, -4 },
              { 22307, 10, -4 },
              { 16179, 10, -4 },
              { 20197, 10, -4 },
              { 22016, 10, -4 },
              { -13896, 10, -4 },
              { 16202, 10, -4 },
              { -4916, 10, -4 },
              { 9978, 10, -4 }
            },
            z {
              { 16598, 10, -4 },
              { 426, 10, -3 },
              { -12113, 10, -4 },
              { -267, 10, -4 },
              { -3253, 10, -4 },
              { 2741, 10, -4 },
              { -4517, 10, -4 },
              { -3209, 10, -4 },
              { -11533, 10, -4 },
              { 10446, 10, -4 },
              { -2692, 10, -4 },
              { 6913, 10, -4 },
              { 13729, 10, -4 },
              { 6489, 10, -4 },
              { -3629, 10, -4 },
              { 7444, 10, -4 },
              { -13115, 10, -4 },
              { -2069, 10, -4 },
              { -12224, 10, -4 },
              { 13491, 10, -4 },
              { 2818, 10, -4 },
              { -11645, 10, -4 },
              { 5884, 10, -4 },
              { -8908, 10, -4 },
              { -2178, 10, -3 },
              { -12019, 10, -4 },
              { 19577, 10, -4 },
              { 4966, 10, -4 },
              { 18424, 10, -4 },
              { 21005, 10, -4 },
              { 841, 10, -4 },
              { 15345, 10, -4 },
              { -21089, 10, -4 },
              { -1511, 10, -4 },
              { -19535, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03E0ADED00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 342842, 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 { 40723, 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 {
                  "10498660 4 17313657158205644837",
                  "10646746 165 17168143429450377886",
                  "11287383 113 18260267464659330979",
                  "11370993 70 18040435490347192859",
                  "11471102 20 18272933825673628730",
                  "12236239 1 16558754520034884593",
                  "12553582 1 16845289427966364795",
                  "12616999 72 18344146994770953022",
                  "12670546 177 18334855060817663871",
                  "12788726 201 16271940280943446915",
                  "128620 24 18343021094616112589",
                  "12916748 109 17240486901286601233",
                  "13760787 5 17846500309535356383",
                  "13911987 19 18127704935746924952",
                  "14739800 52 15937269948455107588",
                  "14863182 85 17417809492522006502",
                  "15375358 24 18113901571807186803",
                  "15375462 189 17060335197655736467",
                  "15961568 22 17240771734796402460",
                  "16752209 62 15410614740574786745",
                  "1813 80 16415480454297070249",
                  "18186145 218 18114188475464148193",
                  "18222031 100 14261339255212135601",
                  "19784866 240 17488466278122012302",
                  "200 152 17917147208643192059",
                  "20279233 1 18186526496470083714",
                  "20281475 54 17846494825104835951",
                  "20645477 56 17530969094247166601",
                  "20645477 70 18342460305184683190",
                  "2255824 54 17346589828827143920",
                  "22646028 1 16702297940979863267",
                  "23402539 116 17749099028153413455",
                  "23526113 38 18408046208066991851",
                  "23557571 272 17822301205258747077",
                  "23559900 14 18040996211618470754",
                  "23596394 208 18411134714617349415",
                  "2838139 119 17532941721572319252",
                  "3060560 45 18131349752273008244",
                  "312423 11 17774175491253886930",
                  "3323516 105 18412823586353616963",
                  "3472631 163 16950563311271381197",
                  "351380 180 17676202489774775732",
                  "42 15 12535632678162828597",
                  "4409770 3 12551039876799204899",
                  "474 4 13262402150171512673",
                  "4990 188 18259982652482449347",
                  "5281201 14 18334579005730906829",
                  "59682541 52 17915155963854183501",
                  "633830 44 18260823749145223429",
                  "7164475 11 17916312623757656400",
                  "9709674 26 18113908186130844523",
                  "9971528 1 14273729634497082898"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37316, 10, -2 },
                  { 1017, 10, -2 },
                  { 173, 10, -2 },
                  { 138, 10, -2 },
                  { 441, 10, -2 },
                  { 37, 10, -2 },
                  { 13, 10, -2 },
                  { -67, 10, -2 },
                  { -26, 10, -1 },
                  { -213, 10, -2 },
                  { -3, 10, -1 },
                  { 6, 10, -1 },
                  { -9, 10, -2 },
                  { 118, 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 { 792955, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2107, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              95,
              75,
              20,
              34,
              52,
              36,
              86,
              85,
              87,
              82,
              92,
              105,
              73,
              67,
              99,
              51,
              56,
              80,
              41,
              104,
              79,
              97,
              74,
              11,
              72,
              94,
              28,
              29,
              96,
              27,
              71,
              77,
              62,
              70,
              5,
              90,
              45,
              48,
              102,
              46,
              88,
              83,
              25,
              100,
              57,
              19,
              24,
              6,
              76,
              84,
              59,
              91,
              60,
              18,
              64,
              40,
              78,
              61,
              43,
              23,
              3,
              103,
              31,
              53,
              58,
              26,
              47,
              106,
              107,
              54,
              13,
              81,
              65,
              63,
              30,
              17,
              4,
              16,
              39,
              9,
              55,
              49,
              15,
              89,
              68,
              44,
              66,
              21,
              37,
              98,
              50,
              33,
              8,
              10,
              93,
              32,
              14,
              69,
              101,
              35,
              2,
              42,
              22,
              12,
              7,
              38
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.08",
          "10 0.45",
          "11 0.66",
          "12 0.2",
          "14 0.04",
          "15 0.23",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "3 -0.57",
          "31 0.5",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.81",
          "5 -0.57",
          "6 0.33",
          "8 0.27"
        }
      },
      {
        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 { 4, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 acceptor",
          "3 2 3 11 anion",
          "5 1 5 12 14 15 rings",
          "5 4 6 7 8 9 rings",
          "6 14 15 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}