PC-Compounds ::= {
  {
    id {
      id cid 10512259
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        cl,
        cl,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 4,
          value 14
        },
        {
          aid 5,
          value 14
        },
        {
          aid 6,
          value 14
        },
        {
          aid 7,
          value 14
        },
        {
          aid 8,
          value 14
        },
        {
          aid 10,
          value 14
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        11
      },
      aid2 {
        5,
        10,
        9,
        5,
        6,
        9,
        7,
        8,
        12,
        10,
        13,
        10,
        14,
        11,
        15,
        16,
        17
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 8523, 10, -4 },
              { -38821, 10, -4 },
              { 27495, 10, -4 },
              { 6253, 10, -4 },
              { -281, 10, -4 },
              { -1151, 10, -4 },
              { -14219, 10, -4 },
              { -15089, 10, -4 },
              { 20794, 10, -4 },
              { -21623, 10, -4 },
              { 28121, 10, -4 },
              { 3786, 10, -4 },
              { -19334, 10, -4 },
              { -2073, 10, -3 },
              { 3227, 10, -3 },
              { 21325, 10, -4 },
              { 36116, 10, -4 }
            },
            y {
              { -24648, 10, -4 },
              { 818, 10, -4 },
              { -2549, 10, -4 },
              { 2355, 10, -4 },
              { -9873, 10, -4 },
              { 1411, 10, -3 },
              { -10347, 10, -4 },
              { 13637, 10, -4 },
              { 3354, 10, -4 },
              { 1408, 10, -4 },
              { 11736, 10, -4 },
              { 23716, 10, -4 },
              { -19876, 10, -4 },
              { 22875, 10, -4 },
              { 20624, 10, -4 },
              { 14807, 10, -4 },
              { 5739, 10, -4 }
            },
            z {
              { -2532, 10, -4 },
              { -294, 10, -4 },
              { 9582, 10, -4 },
              { 578, 10, -4 },
              { -952, 10, -4 },
              { 1834, 10, -4 },
              { -1222, 10, -4 },
              { 1562, 10, -4 },
              { 901, 10, -4 },
              { 34, 10, -4 },
              { -9491, 10, -4 },
              { 3069, 10, -4 },
              { -2411, 10, -4 },
              { 2562, 10, -4 },
              { -4675, 10, -4 },
              { -17487, 10, -4 },
              { -13924, 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 "00A0678300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 283932, 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 { 10148, 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 {
                  "10219947 1 18334015003737318453",
                  "12423570 1 9044063320046789873",
                  "12932764 1 17489579035655470245",
                  "13380535 76 18409727361541429275",
                  "14325111 11 18410012143484442381",
                  "14993402 34 18335988661173697853",
                  "15310529 11 17240756315499441405",
                  "15775835 57 18114749342585602660",
                  "161256 15 18198066867504609687",
                  "16945 1 18342457045372687505",
                  "19026448 4 16081083788434539953",
                  "193761 8 17907861699913355185",
                  "20645476 183 17897174717511300766",
                  "20645477 70 18268706113877490263",
                  "21040471 1 18413388748061993906",
                  "21501502 16 18125727785921398313",
                  "23235685 24 18410290332858540469",
                  "23402539 116 18272365425586271476",
                  "23402655 69 18197762333961882157",
                  "23463225 33 18335415734137666386",
                  "23552423 10 18193281797232366983",
                  "241688 4 17544199276940408922",
                  "2748010 2 17979913036331573929",
                  "369184 2 16805318907373528009",
                  "5084963 1 18201726106837126688",
                  "528862 383 18263075539725850531",
                  "528886 8 18411980303620749283",
                  "53812653 8 18410300219694122180",
                  "7364860 26 18057884636927292438"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 22425, 10, -2 },
                  { 467, 10, -2 },
                  { 191, 10, -2 },
                  { 77, 10, -2 },
                  { 196, 10, -2 },
                  { 102, 10, -2 },
                  { -2, 10, -2 },
                  { -102, 10, -2 },
                  { -2, 10, -1 },
                  { -58, 10, -2 },
                  { -18, 10, -2 },
                  { -38, 10, -2 },
                  { -6, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 449141, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1349, 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 {
              1,
              4,
              3,
              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 {
          "14",
          "1 -0.18",
          "10 0.18",
          "11 0.06",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "2 -0.18",
          "3 -0.57",
          "4 0.09",
          "5 0.18",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
          "9 0.42"
        }
      },
      {
        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 { 1, 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 {
          "2",
          "1 3 acceptor",
          "6 4 5 6 7 8 10 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 6,
      covalent-unit 1,
      tautomers 2
    }
  }
}