PC-Compounds ::= {
  {
    id {
      id cid 3092
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 6,
          value 1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        16,
        6,
        6,
        7,
        7,
        11,
        13,
        16,
        22,
        23,
        10,
        11,
        15,
        12,
        16,
        14,
        13,
        17,
        14,
        18,
        19,
        20,
        21
      },
      order {
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          20,
          21,
          22,
          23
        },
        conformers {
          {
            x {
              { -22843, 10, -4 },
              { 4345, 10, -4 },
              { -17031, 10, -4 },
              { 3165, 10, -3 },
              { 37624, 10, -4 },
              { -4965, 10, -4 },
              { 28787, 10, -4 },
              { -23112, 10, -4 },
              { -11722, 10, -4 },
              { -8297, 10, -4 },
              { -1725, 10, -4 },
              { 5125, 10, -4 },
              { 15123, 10, -4 },
              { 11698, 10, -4 },
              { -26151, 10, -4 },
              { -18508, 10, -4 },
              { 7554, 10, -4 },
              { 19523, 10, -4 },
              { -28896, 10, -4 },
              { -28748, 10, -4 },
              { -32941, 10, -4 },
              { -19632, 10, -4 },
              { -30173, 10, -4 }
            },
            y {
              { -25117, 10, -4 },
              { 35409, 10, -4 },
              { 30412, 10, -4 },
              { -20235, 10, -4 },
              { 889, 10, -4 },
              { 27015, 10, -4 },
              { -8019, 10, -4 },
              { -25171, 10, -4 },
              { 3434, 10, -4 },
              { -10087, 10, -4 },
              { 13163, 10, -4 },
              { -1388, 10, -3 },
              { -4154, 10, -4 },
              { 9368, 10, -4 },
              { 745, 10, -3 },
              { -20477, 10, -4 },
              { -24485, 10, -4 },
              { 16921, 10, -4 },
              { 12799, 10, -4 },
              { 13021, 10, -4 },
              { -1135, 10, -4 },
              { -21537, 10, -4 },
              { -32439, 10, -4 }
            },
            z {
              { -11065, 10, -4 },
              { 194, 10, -4 },
              { 8, 10, -4 },
              { -47, 10, -4 },
              { 151, 10, -4 },
              { 68, 10, -4 },
              { 27, 10, -4 },
              { 11865, 10, -4 },
              { -16, 10, -3 },
              { -24, 10, -3 },
              { -17, 10, -4 },
              { -178, 10, -4 },
              { -36, 10, -4 },
              { 45, 10, -4 },
              { -228, 10, -4 },
              { -388, 10, -4 },
              { -246, 10, -4 },
              { 157, 10, -4 },
              { 8931, 10, -4 },
              { -9297, 10, -4 },
              { -414, 10, -4 },
              { 20681, 10, -4 },
              { 12351, 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 "00000C1400000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 666203, 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 { 45836, 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 {
                  "1 1 17257371838912920412",
                  "10967382 1 18410855421515810068",
                  "11680986 33 18267859674074881305",
                  "12138202 78 17905879632714895303",
                  "12553582 1 18267027347951934798",
                  "12759256 9 17907295812081282930",
                  "13140716 1 18410575123391683520",
                  "13380535 76 17472137280550576281",
                  "14790565 3 17254858875577658029",
                  "14817 1 15839341858773783659",
                  "15042514 8 18265336114173571843",
                  "16945 1 18338797797560732654",
                  "193761 8 18266740379717054421",
                  "19868273 325 18410009970125495646",
                  "20510252 161 18126843785812845784",
                  "20645476 183 17612059004530117190",
                  "20645477 70 17472119048757945927",
                  "20871998 184 18343308037086470535",
                  "21041028 32 18193009316207162403",
                  "21524375 3 17762896563341891944",
                  "2334 1 18266460004008884716",
                  "23388829 49 17839452628916478758",
                  "23402539 116 18198890432031519973",
                  "23419403 2 17179344283515490116",
                  "23557571 272 18343030986516619782",
                  "23559900 14 17840021846372780734",
                  "23598291 2 17482846949202426351",
                  "241688 4 18411133679567141739",
                  "257057 1 18340193206533731982",
                  "2748010 2 18268704077176424028",
                  "3071541 236 18117825625643030314",
                  "3071541 250 18121796185627386982",
                  "352729 6 17978511936025890548",
                  "43471831 8 17615126581662377459",
                  "54173680 148 18409451353736203146",
                  "7364860 26 17834957851078074692",
                  "81228 2 18410003308588820360"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 28498, 10, -2 },
                  { 418, 10, -2 },
                  { 377, 10, -2 },
                  { 71, 10, -2 },
                  { 25, 10, -1 },
                  { 279, 10, -2 },
                  { 2, 10, -2 },
                  { -288, 10, -2 },
                  { 4, 10, -2 },
                  { -109, 10, -2 },
                  { 4, 10, -2 },
                  { -37, 10, -2 },
                  { -32, 10, -2 },
                  { 4, 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 { 608423, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1595, 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 "2010.05.05"
            },
            value ivec {
              2,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.57",
          "10 0.09",
          "11 0.13",
          "12 -0.15",
          "13 0.13",
          "14 -0.15",
          "15 0.14",
          "16 0.54",
          "17 0.15",
          "18 0.15",
          "2 -0.52",
          "22 0.37",
          "23 0.37",
          "3 -0.52",
          "4 -0.52",
          "5 -0.52",
          "6 0.91",
          "7 0.91",
          "8 -0.8",
          "9 -0.14"
        }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "1 8 donor",
          "6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 2
    }
  }
}