PC-Compounds ::= {
  {
    id {
      id cid 3688
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14
      },
      aid2 {
        13,
        3,
        4,
        5,
        8,
        7,
        16,
        7,
        9,
        17,
        10,
        15,
        9,
        11,
        12,
        18,
        19,
        20,
        13,
        21,
        14,
        22,
        14,
        23
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 6,
        bottom 10,
        below 15,
        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
        },
        conformers {
          {
            x {
              { 43066, 10, -4 },
              { -9892, 10, -4 },
              { -7056, 10, -4 },
              { -11849, 10, -4 },
              { -23002, 10, -4 },
              { -12555, 10, -4 },
              { -24367, 10, -4 },
              { 3159, 10, -4 },
              { 274, 10, -4 },
              { -36493, 10, -4 },
              { 16258, 10, -4 },
              { 11214, 10, -4 },
              { 26877, 10, -4 },
              { 24367, 10, -4 },
              { -26083, 10, -4 },
              { -24764, 10, -4 },
              { -13533, 10, -4 },
              { -45556, 10, -4 },
              { -35216, 10, -4 },
              { -38104, 10, -4 },
              { 1816, 10, -3 },
              { 9558, 10, -4 },
              { 3254, 10, -3 }
            },
            y {
              { 5086, 10, -4 },
              { 15311, 10, -4 },
              { 25028, 10, -4 },
              { 19251, 10, -4 },
              { 5622, 10, -4 },
              { -15584, 10, -4 },
              { -728, 10, -3 },
              { 3427, 10, -4 },
              { -10304, 10, -4 },
              { -14645, 10, -4 },
              { 8282, 10, -4 },
              { -19106, 10, -4 },
              { -701, 10, -4 },
              { -14389, 10, -4 },
              { -5243, 10, -4 },
              { 5225, 10, -4 },
              { -25607, 10, -4 },
              { -8577, 10, -4 },
              { -16986, 10, -4 },
              { -24091, 10, -4 },
              { 18984, 10, -4 },
              { -29865, 10, -4 },
              { -21553, 10, -4 }
            },
            z {
              { -1002, 10, -4 },
              { 396, 10, -4 },
              { -9976, 10, -4 },
              { 14206, 10, -4 },
              { -4736, 10, -4 },
              { 934, 10, -4 },
              { 2397, 10, -4 },
              { 424, 10, -4 },
              { 757, 10, -4 },
              { -316, 10, -3 },
              { -123, 10, -4 },
              { 373, 10, -4 },
              { -361, 10, -4 },
              { -129, 10, -4 },
              { 13033, 10, -4 },
              { -14858, 10, -4 },
              { 2136, 10, -4 },
              { -2149, 10, -4 },
              { -13793, 10, -4 },
              { 2146, 10, -4 },
              { -334, 10, -4 },
              { 472, 10, -4 },
              { -365, 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 "00000E6800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 257856, 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 { 35583, 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 {
                  "108231 29 18199186372136356073",
                  "10967382 1 18337672043751505798",
                  "11132069 177 18412544297367352584",
                  "11206711 2 18409736127484842966",
                  "12032990 46 18337677523919038739",
                  "12932764 1 17899147018212423282",
                  "13380535 21 18197511623054586254",
                  "14614273 12 18335135337203086868",
                  "15490181 7 17756994402114435130",
                  "15775835 57 18265341611895045944",
                  "15906896 17 17486771870922265577",
                  "16945 1 18409729581828180386",
                  "193761 8 18121497951493485038",
                  "200 152 18272080617424775591",
                  "20201158 50 18335700580621772651",
                  "20510252 161 18343021086247711408",
                  "20588541 1 18338518654588084259",
                  "21501502 16 18266742389851218466",
                  "221490 88 17759241095735134747",
                  "23402539 116 18340760541770205438",
                  "23402655 69 18339912758623852687",
                  "23552423 10 18261676948145311018",
                  "23557571 272 18272098205252646782",
                  "23559900 14 18197208154020279962",
                  "25610 137 18411421730091315918",
                  "2748010 2 17906454681612346770",
                  "3312278 4 18411700984770485627",
                  "353137 74 18335698321394888146",
                  "528886 8 18338793528384657898",
                  "537710 114 18265058100929620909",
                  "81228 2 18336839610164147851"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 27213, 10, -2 },
                  { 546, 10, -2 },
                  { 23, 10, -1 },
                  { 79, 10, -2 },
                  { 208, 10, -2 },
                  { 59, 10, -2 },
                  { 9, 10, -2 },
                  { -121, 10, -2 },
                  { -43, 10, -2 },
                  { -81, 10, -2 },
                  { -6, 10, -2 },
                  { -2, 10, -1 },
                  { 34, 10, -2 },
                  { -15, 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 { 555011, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1584, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.18",
          "11 -0.15",
          "12 -0.15",
          "13 0.18",
          "14 -0.15",
          "16 0.42",
          "17 0.4",
          "2 1.45",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "3 -0.65",
          "4 -0.65",
          "5 -0.91",
          "6 -0.87",
          "7 0.72",
          "8 -0.01",
          "9 0.1"
        }
      },
      {
        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 { 6, 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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "6 2 5 6 7 8 9 rings",
          "6 8 9 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}