PC-Compounds ::= {
  {
    id {
      id cid 611783
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        cl,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15
      },
      aid2 {
        12,
        3,
        6,
        7,
        5,
        6,
        8,
        7,
        9,
        10,
        11,
        12,
        16,
        13,
        17,
        14,
        18,
        15,
        19,
        14,
        15,
        20,
        21,
        22
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -40487, 10, -4 },
              { -41, 10, -4 },
              { 13395, 10, -4 },
              { -4886, 10, -4 },
              { 9155, 10, -4 },
              { -8968, 10, -4 },
              { 1797, 10, -3 },
              { -14996, 10, -4 },
              { 14817, 10, -4 },
              { -22536, 10, -4 },
              { 31726, 10, -4 },
              { -28546, 10, -4 },
              { 2862, 10, -3 },
              { -32324, 10, -4 },
              { 37103, 10, -4 },
              { -12327, 10, -4 },
              { 8542, 10, -4 },
              { -25684, 10, -4 },
              { 3854, 10, -3 },
              { 32672, 10, -4 },
              { -42805, 10, -4 },
              { 47868, 10, -4 }
            },
            y {
              { 20132, 10, -4 },
              { -22272, 10, -4 },
              { -19669, 10, -4 },
              { 111, 10, -3 },
              { 383, 10, -3 },
              { -12348, 10, -4 },
              { -7127, 10, -4 },
              { 11056, 10, -4 },
              { 16832, 10, -4 },
              { -15481, 10, -4 },
              { -4963, 10, -4 },
              { 7752, 10, -4 },
              { 18832, 10, -4 },
              { -557, 10, -3 },
              { 7886, 10, -4 },
              { 21599, 10, -4 },
              { 25705, 10, -4 },
              { -25903, 10, -4 },
              { -13453, 10, -4 },
              { 28905, 10, -4 },
              { -8437, 10, -4 },
              { 9294, 10, -4 }
            },
            z {
              { -1, 10, -3 },
              { -2, 10, -4 },
              { -5, 10, -4 },
              { 4, 10, -4 },
              { 6, 10, -4 },
              { 1, 10, -4 },
              { 1, 10, -4 },
              { 1, 10, -4 },
              { 6, 10, -4 },
              { 4, 10, -4 },
              { -7, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { 4, 10, -4 },
              { -3, 10, -4 },
              { 0, 10, 0 },
              { 8, 10, -4 },
              { 5, 10, -4 },
              { -13, 10, -4 },
              { 3, 10, -4 },
              { 4, 10, -4 },
              { -7, 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 "000955C700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 482924, 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 { 1528, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10411042 1 16176790031288224970",
                  "10465860 228 18268999678490780729",
                  "10608611 8 18411417349240894537",
                  "10967382 1 18266741285722882885",
                  "10980938 120 18337110072813069312",
                  "11132069 177 18411412916982123872",
                  "11471102 20 18338794498999625117",
                  "11543360 7 15625931079865327513",
                  "12491281 212 18335708272791843592",
                  "13140716 1 18409444769593231400",
                  "13380535 21 18410019818585517719",
                  "13380535 76 18410290332637182738",
                  "13897977 150 18410008806437187349",
                  "14144814 61 18409729594734155416",
                  "14325111 11 18410574015237542080",
                  "14897335 6 18411696556864912261",
                  "15196674 1 18410573989631125700",
                  "15219456 202 18409452466454148355",
                  "15442244 35 18267020561860753082",
                  "15536298 74 18343302557056126430",
                  "15775835 57 18335706030824267581",
                  "16945 1 18338797797465871555",
                  "18186145 218 18201450172215441976",
                  "193761 8 14952091620802401479",
                  "200 152 18131342051396419391",
                  "20510252 161 18198910399218616433",
                  "21267235 1 18410582811351786726",
                  "21501502 16 18409725175102063875",
                  "21524375 3 18408881854047157231",
                  "2334 1 18338797930520063520",
                  "23402539 116 18271515468511506188",
                  "23402655 69 18343579625169837157",
                  "23463225 33 18335135397559241752",
                  "23559900 14 18273496767701909424",
                  "25 1 18337389348755994413",
                  "2748010 2 18410578417578825750",
                  "335352 9 18266458702834312982",
                  "5104073 3 18410011039524698584",
                  "528886 8 18410568491999062496",
                  "53812653 166 18412542098286133208",
                  "69090 78 18342454893541448207",
                  "7364860 26 18269557135149485814",
                  "7832392 63 18411698764072017956",
                  "9709674 26 18412549837611888071"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 3006, 10, -1 },
                  { 639, 10, -2 },
                  { 232, 10, -2 },
                  { 61, 10, -2 },
                  { 109, 10, -2 },
                  { 18, 10, -2 },
                  { 0, 10, 0 },
                  { -301, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -1 },
                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { -3, 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 { 668487, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1615, 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
            }
          }
        }
      }
    },
    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 -0.18",
          "10 -0.15",
          "11 -0.15",
          "12 0.18",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.31",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "3 -0.31",
          "6 0.31",
          "7 0.31",
          "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 { 0, 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 {
          "3",
          "6 2 3 4 5 6 7 rings",
          "6 4 6 8 10 12 14 rings",
          "6 5 7 9 11 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 1
    }
  }
}