PC-Compounds ::= {
  {
    id {
      id cid 1183
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11
      },
      aid2 {
        4,
        11,
        7,
        19,
        10,
        6,
        7,
        6,
        8,
        10,
        12,
        9,
        9,
        13,
        14,
        15,
        16,
        17,
        18
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 22627, 10, -4 },
              { 23372, 10, -4 },
              { -36702, 10, -4 },
              { 11085, 10, -4 },
              { -13066, 10, -4 },
              { -1177, 10, -4 },
              { 1146, 10, -3 },
              { -1269, 10, -3 },
              { -428, 10, -4 },
              { -25853, 10, -4 },
              { 21371, 10, -4 },
              { -2062, 10, -4 },
              { -21826, 10, -4 },
              { -279, 10, -4 },
              { -2553, 10, -3 },
              { 16477, 10, -4 },
              { 16479, 10, -4 },
              { 31516, 10, -4 },
              { 21681, 10, -4 }
            },
            y {
              { -987, 10, -3 },
              { 17917, 10, -4 },
              { -303, 10, -3 },
              { -2634, 10, -4 },
              { -1985, 10, -4 },
              { -9281, 10, -4 },
              { 11309, 10, -4 },
              { 11959, 10, -4 },
              { 18606, 10, -4 },
              { -8912, 10, -4 },
              { -24077, 10, -4 },
              { -20095, 10, -4 },
              { 17848, 10, -4 },
              { 29473, 10, -4 },
              { -1994, 10, -3 },
              { -27702, 10, -4 },
              { -27701, 10, -4 },
              { -28203, 10, -4 },
              { 27496, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { 4, 10, -4 },
              { 4, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -2, 10, -4 },
              { 0, 10, 0 },
              { -4, 10, -4 },
              { -9105, 10, -4 },
              { 9106, 10, -4 },
              { 0, 10, 0 },
              { 5, 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 "0000049F00000006"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 354415, 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 { 20297, 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 {
                  "12423570 1 12795757797509687692",
                  "13380535 76 18191300692006413042",
                  "14128692 85 18338806598012019294",
                  "161256 15 18409448076781462996",
                  "16945 1 18338516477134454757",
                  "193761 8 18266458715587748388",
                  "20201158 50 18335136513982005779",
                  "20645476 183 17391364283478971652",
                  "20645477 70 18410568509860024463",
                  "20871998 184 17841141161049831630",
                  "20871998 22 18270123387927521950",
                  "21040471 1 17546164563643828836",
                  "21501502 16 18339367361648037585",
                  "23235685 24 18192424401422048641",
                  "23402655 69 18341036511468904165",
                  "23552423 10 18334862692510136644",
                  "241688 4 18264489473055951104",
                  "2748010 2 18337665321906193605",
                  "29004967 10 18262521527825939729",
                  "528862 383 18336539520878388266",
                  "528886 8 18195241350212216041",
                  "63268167 104 18340491161690159257",
                  "7364860 26 18343019999710642946"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 20877, 10, -2 },
                  { 398, 10, -2 },
                  { 224, 10, -2 },
                  { 59, 10, -2 },
                  { 219, 10, -2 },
                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { -159, 10, -2 },
                  { 0, 10, 0 },
                  { -151, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { -1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 436088, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1188, 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 "2012.02.08"
            },
            value ivec {
              6,
              1,
              4,
              5,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.36",
          "10 0.42",
          "11 0.28",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.06",
          "19 0.45",
          "2 -0.53",
          "3 -0.57",
          "4 0.08",
          "5 0.09",
          "6 -0.15",
          "7 0.08",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 2, 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 {
          "4",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "6 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 5
    }
  }
}