PC-Compounds ::= {
  {
    id {
      id cid 69803454
    },
    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
      },
      element {
        br,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12
      },
      aid2 {
        5,
        13,
        24,
        13,
        5,
        7,
        8,
        12,
        14,
        9,
        10,
        11,
        9,
        15,
        10,
        16,
        17,
        18,
        13,
        19,
        20,
        21,
        22,
        23
      },
      order {
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 12,
        below 14,
        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
        },
        conformers {
          {
            x {
              { -35926, 10, -4 },
              { 46218, 10, -4 },
              { 28469, 10, -4 },
              { -17498, 10, -4 },
              { -32136, 10, -4 },
              { 9896, 10, -4 },
              { -9815, 10, -4 },
              { -11485, 10, -4 },
              { 3882, 10, -4 },
              { 2212, 10, -4 },
              { 24543, 10, -4 },
              { -41274, 10, -4 },
              { 32914, 10, -4 },
              { -35222, 10, -4 },
              { -1435, 10, -3 },
              { -17257, 10, -4 },
              { 9761, 10, -4 },
              { 6783, 10, -4 },
              { 26667, 10, -4 },
              { 27854, 10, -4 },
              { -39662, 10, -4 },
              { -51821, 10, -4 },
              { -39528, 10, -4 },
              { 5163, 10, -3 }
            },
            y {
              { -19411, 10, -4 },
              { -1422, 10, -4 },
              { -14758, 10, -4 },
              { 2013, 10, -4 },
              { -189, 10, -4 },
              { 6081, 10, -4 },
              { 6834, 10, -4 },
              { -773, 10, -4 },
              { 8867, 10, -4 },
              { 1261, 10, -4 },
              { 8252, 10, -4 },
              { 7156, 10, -4 },
              { -391, 10, -3 },
              { 2354, 10, -4 },
              { 9042, 10, -4 },
              { -4528, 10, -4 },
              { 12605, 10, -4 },
              { -966, 10, -4 },
              { 11024, 10, -4 },
              { 16583, 10, -4 },
              { 3996, 10, -4 },
              { 5358, 10, -4 },
              { 1796, 10, -3 },
              { -9297, 10, -4 }
            },
            z {
              { -2209, 10, -4 },
              { 1117, 10, -4 },
              { -3636, 10, -4 },
              { -1838, 10, -4 },
              { -3642, 10, -4 },
              { 1515, 10, -4 },
              { -12436, 10, -4 },
              { 10436, 10, -4 },
              { -10759, 10, -4 },
              { 12111, 10, -4 },
              { 33, 10, -2 },
              { 6184, 10, -4 },
              { -141, 10, -4 },
              { -13847, 10, -4 },
              { -22062, 10, -4 },
              { 1884, 10, -3 },
              { -191, 10, -2 },
              { 21717, 10, -4 },
              { 13696, 10, -4 },
              { -3018, 10, -4 },
              { 1655, 10, -3 },
              { 3816, 10, -4 },
              { 5696, 10, -4 },
              { -1104, 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 "04291DBE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 259429, 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 { 31438, 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 {
                  "10130415 120 16415194593957978393",
                  "10465860 250 17561081410485768833",
                  "11062470 55 17632858607420422232",
                  "11206711 2 16298651833507915455",
                  "11769659 78 18341608256734865743",
                  "12032990 46 16950572090253183497",
                  "12251169 10 14764340548773212088",
                  "124424 183 17346596366157654345",
                  "12500047 106 18272083877716169319",
                  "12932764 1 17749656446553103897",
                  "13675066 3 16988842782769746772",
                  "13705890 14 18410289259037478274",
                  "13760787 19 18131636715774655741",
                  "13760787 5 16081078277659105545",
                  "14289901 80 18057881544713954161",
                  "14350558 41 18341618169382234959",
                  "14911166 2 16515398599288133119",
                  "14993402 34 14923660882759328502",
                  "16945 1 16515675676239594129",
                  "17834072 33 18338240478409884276",
                  "17834074 16 18341894116852326967",
                  "18186145 218 15719674350411958997",
                  "19026448 4 18272081738427103033",
                  "19026448 5 18342180011376525061",
                  "19422 9 18337955696392511301",
                  "200 152 18343300379444351954",
                  "20201158 50 18040719143362406794",
                  "20281475 54 18407758127472861750",
                  "20528008 55 12391504278561770440",
                  "21293036 1 16008751311751563124",
                  "22485316 2 18409444773983215270",
                  "23402539 116 17240756281456032358",
                  "26918003 58 17988922258363008682",
                  "2748010 2 16155411998337559865",
                  "4072396 5 15625661583931869285",
                  "449060 23 18040711480866398735",
                  "76465 3 18041826360098591786"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 26174, 10, -2 },
                  { 752, 10, -2 },
                  { 135, 10, -2 },
                  { 109, 10, -2 },
                  { 205, 10, -2 },
                  { 66, 10, -2 },
                  { 0, 10, 0 },
                  { 223, 10, -2 },
                  { -29, 10, -2 },
                  { -75, 10, -2 },
                  { 19, 10, -2 },
                  { -26, 10, -2 },
                  { -18, 10, -2 },
                  { -13, 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 { 52226, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1594, 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,
              10,
              14,
              18,
              12,
              7,
              20,
              6,
              15,
              13,
              11,
              16,
              2,
              19,
              5,
              8,
              4,
              17,
              3,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.23",
          "10 -0.15",
          "11 0.2",
          "13 0.66",
          "15 0.15",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "2 -0.65",
          "24 0.5",
          "3 -0.57",
          "4 -0.14",
          "5 0.37",
          "6 -0.14",
          "7 -0.15",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 3, 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 {
          "6",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 1 5 12 hydrophobe",
          "3 2 3 13 anion",
          "6 4 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}