PC-Compounds ::= {
  {
    id {
      id cid 5382069
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        22,
        22,
        22
      },
      aid2 {
        9,
        10,
        19,
        22,
        21,
        6,
        9,
        10,
        14,
        25,
        8,
        9,
        11,
        10,
        12,
        15,
        23,
        16,
        24,
        14,
        17,
        18,
        26,
        16,
        27,
        28,
        19,
        29,
        20,
        30,
        21,
        21,
        31,
        32,
        33,
        34
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 17,
        lbottom 18,
        right 14,
        rtop 6,
        rbottom 26,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 20373, 10, -4 },
              { 17646, 10, -4 },
              { -51301, 10, -4 },
              { -60865, 10, -4 },
              { 15261, 10, -4 },
              { 2334, 10, -4 },
              { 35972, 10, -4 },
              { 35155, 10, -4 },
              { 22976, 10, -4 },
              { 21621, 10, -4 },
              { 4755, 10, -3 },
              { 45878, 10, -4 },
              { -20558, 10, -4 },
              { -7322, 10, -4 },
              { 58538, 10, -4 },
              { 57711, 10, -4 },
              { -29492, 10, -4 },
              { -26134, 10, -4 },
              { -42805, 10, -4 },
              { -39379, 10, -4 },
              { -48721, 10, -4 },
              { -54438, 10, -4 },
              { 48199, 10, -4 },
              { 45255, 10, -4 },
              { 367, 10, -4 },
              { -3313, 10, -4 },
              { 67874, 10, -4 },
              { 66424, 10, -4 },
              { -25198, 10, -4 },
              { -19684, 10, -4 },
              { -43637, 10, -4 },
              { -59397, 10, -4 },
              { -45488, 10, -4 },
              { -6135, 10, -3 }
            },
            y {
              { -21178, 10, -4 },
              { 14217, 10, -4 },
              { 10995, 10, -4 },
              { -6305, 10, -4 },
              { -4404, 10, -4 },
              { -7607, 10, -4 },
              { -4682, 10, -4 },
              { 5935, 10, -4 },
              { -11468, 10, -4 },
              { 6147, 10, -4 },
              { -7474, 10, -4 },
              { 1426, 10, -3 },
              { -2586, 10, -4 },
              { -1398, 10, -4 },
              { 845, 10, -4 },
              { 11597, 10, -4 },
              { 494, 10, -3 },
              { -11414, 10, -4 },
              { 3881, 10, -4 },
              { -12728, 10, -4 },
              { -5136, 10, -4 },
              { 23563, 10, -4 },
              { -15729, 10, -4 },
              { 22524, 10, -4 },
              { -14009, 10, -4 },
              { 5263, 10, -4 },
              { -978, 10, -4 },
              { 17896, 10, -4 },
              { 11491, 10, -4 },
              { -17129, 10, -4 },
              { -19283, 10, -4 },
              { 22431, 10, -4 },
              { 29794, 10, -4 },
              { 28723, 10, -4 }
            },
            z {
              { -1177, 10, -3 },
              { 18149, 10, -4 },
              { -14967, 10, -4 },
              { 4841, 10, -4 },
              { 3942, 10, -4 },
              { 6554, 10, -4 },
              { -4649, 10, -4 },
              { 4328, 10, -4 },
              { -493, 10, -3 },
              { 997, 10, -3 },
              { -11607, 10, -4 },
              { 6771, 10, -4 },
              { 724, 10, -4 },
              { -602, 10, -4 },
              { -927, 10, -3 },
              { -179, 10, -4 },
              { -7947, 10, -4 },
              { 1084, 10, -3 },
              { -6777, 10, -4 },
              { 12301, 10, -4 },
              { 3554, 10, -4 },
              { -9274, 10, -4 },
              { -18596, 10, -4 },
              { 13752, 10, -4 },
              { 1412, 10, -3 },
              { -8221, 10, -4 },
              { -14531, 10, -4 },
              { 143, 10, -3 },
              { -15475, 10, -4 },
              { 17417, 10, -4 },
              { 19809, 10, -4 },
              { 43, 10, -3 },
              { -8215, 10, -4 },
              { -16005, 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 "00521FB500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 689813, 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 { 40695, 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 {
                  "12107183 9 15072237751603319089",
                  "12390115 104 18187367576528059785",
                  "12403259 415 18411417340677028609",
                  "12616971 3 15985107444347528969",
                  "12730499 353 18413112762096159774",
                  "13073987 5 17749388135909605683",
                  "13631057 29 15213878154454523857",
                  "13760787 5 17346885558905635834",
                  "14341114 328 15791731914348088514",
                  "14386348 63 18409452496397736555",
                  "14573314 32 18410294692160688261",
                  "15183329 4 16917349220869656693",
                  "15475509 35 11743573016708505156",
                  "15788980 27 13830135009196190622",
                  "17834072 33 15554450703835991874",
                  "17844677 252 18260834825301890385",
                  "17857418 61 14620795985345969949",
                  "18927931 339 12463569591457880005",
                  "19377110 9 15574719084361494961",
                  "19489759 90 17603586348436115395",
                  "200 152 17060342915780402979",
                  "20511986 3 15430304884688232167",
                  "20645477 70 17988932141199171718",
                  "21033648 144 17274248573542477553",
                  "21033648 29 18341038688279124089",
                  "21033650 10 16806461192817813276",
                  "21637258 2 14189576296030992204",
                  "21641784 216 18128560248456361416",
                  "21709351 56 18200590414130536415",
                  "21792961 116 18340215111774121006",
                  "22061861 79 18131356293101914566",
                  "221357 26 17989203733150218176",
                  "22289505 5 18272646810184182084",
                  "23402539 116 17822008748372660886",
                  "23557571 272 18114190726079836895",
                  "23559900 14 17968944071767359830",
                  "23569914 152 16906936596715133093",
                  "2916195 48 18259982699416061056",
                  "29717793 49 15769781247337520708",
                  "300161 21 16298096580362793343",
                  "3004659 81 13973967627511276720",
                  "34797466 226 18188505660681874790",
                  "3545911 37 18411704304775028107",
                  "5104073 3 17531244998904580681",
                  "542803 24 16153427250752277486",
                  "9849439 229 17027384887989169269"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41931, 10, -2 },
                  { 1562, 10, -2 },
                  { 166, 10, -2 },
                  { 131, 10, -2 },
                  { 378, 10, -2 },
                  { 42, 10, -2 },
                  { -1, 10, -1 },
                  { 458, 10, -2 },
                  { 281, 10, -2 },
                  { 127, 10, -2 },
                  { 17, 10, -2 },
                  { -26, 10, -2 },
                  { 7, 10, -2 },
                  { 243, 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 { 925549, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2266, 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 "2012.02.08"
            },
            value ivec {
              1,
              14,
              15,
              4,
              10,
              19,
              16,
              7,
              5,
              11,
              21,
              2,
              17,
              22,
              6,
              3,
              18,
              13,
              20,
              12,
              9,
              8
            }
          }
        }
      }
    },
    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 0.54",
          "11 -0.15",
          "12 -0.15",
          "14 -0.05",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.09",
          "2 -0.57",
          "20 -0.14",
          "21 0.54",
          "22 0.28",
          "23 0.15",
          "24 0.15",
          "25 0.4",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "4 -0.57",
          "5 -0.1",
          "6 -0.52",
          "7 0.09",
          "8 0.09",
          "9 0.54"
        }
      },
      {
        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 { 32, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "5 5 7 8 9 10 rings",
          "6 13 17 18 19 20 21 rings",
          "6 7 8 11 12 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}