PC-Compounds ::= {
  {
    id {
      id cid 15965
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        cl,
        cl,
        cl,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11
      },
      aid2 {
        9,
        11,
        12,
        13,
        16,
        13,
        10,
        12,
        8,
        14,
        15,
        9,
        11,
        10,
        13,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -13908, 10, -4 },
              { 35281, 10, -4 },
              { 20001, 10, -4 },
              { -27725, 10, -4 },
              { -31333, 10, -4 },
              { -1815, 10, -4 },
              { 16163, 10, -4 },
              { 1013, 10, -3 },
              { -3726, 10, -4 },
              { -9156, 10, -4 },
              { 18019, 10, -4 },
              { 11616, 10, -4 },
              { -23546, 10, -4 },
              { 26243, 10, -4 },
              { 10376, 10, -4 },
              { -37418, 10, -4 }
            },
            y {
              { -24385, 10, -4 },
              { -1317, 10, -4 },
              { 27153, 10, -4 },
              { 12146, 10, -4 },
              { 323, 10, -4 },
              { 13644, 10, -4 },
              { -2439, 10, -3 },
              { -11595, 10, -4 },
              { -10428, 10, -4 },
              { 2303, 10, -4 },
              { -158, 10, -4 },
              { 12114, 10, -4 },
              { 4591, 10, -4 },
              { -25205, 10, -4 },
              { -32675, 10, -4 },
              { 13645, 10, -4 }
            },
            z {
              { -933, 10, -4 },
              { -93, 10, -4 },
              { 1369, 10, -4 },
              { -9987, 10, -4 },
              { 9088, 10, -4 },
              { 837, 10, -4 },
              { -1105, 10, -4 },
              { -452, 10, -4 },
              { -315, 10, -4 },
              { 332, 10, -4 },
              { 55, 10, -4 },
              { 683, 10, -4 },
              { 522, 10, -4 },
              { -1208, 10, -4 },
              { -1476, 10, -4 },
              { -9783, 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 "00003E5D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 462344, 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 { 35582, 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 18411139164319642724",
                  "10967382 1 18411419475502575818",
                  "11132069 177 18411127035854160314",
                  "11206711 2 18266462203122110366",
                  "11471102 20 18266456495569535493",
                  "12423570 1 14600002438528181566",
                  "13140716 1 18339923843602017312",
                  "13380535 21 18194976368084164088",
                  "13380535 76 18411695487112529190",
                  "14614273 12 18047739683803249357",
                  "14911166 2 18412263913380959036",
                  "16945 1 18411980243501840976",
                  "193761 8 18123188167358837066",
                  "20588541 1 18410296874188697310",
                  "21501502 16 18195810901698981328",
                  "2334 1 18051410965944768688",
                  "23402655 69 18123170335240687413",
                  "23526114 1 18266739271673468956",
                  "23552423 10 18191864737403153078",
                  "23559900 14 18271816739994596308",
                  "241688 4 17763468313941772488",
                  "25 1 17901093123808327181",
                  "2748010 2 18195246843712679932",
                  "5084963 1 17986115338384670674",
                  "5255222 1 18408884052975298453",
                  "528886 8 18412539916574602642",
                  "53812653 166 18341894099793290034",
                  "63268167 104 18340767022806880395",
                  "81228 2 17257933126787909688"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 25144, 10, -2 },
                  { 443, 10, -2 },
                  { 267, 10, -2 },
                  { 71, 10, -2 },
                  { 6, 10, -2 },
                  { 46, 10, -2 },
                  { 1, 10, -2 },
                  { -99, 10, -2 },
                  { -15, 10, -2 },
                  { 58, 10, -2 },
                  { 14, 10, -2 },
                  { -27, 10, -2 },
                  { -11, 10, -2 },
                  { 21, 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 { 505562, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 15, 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 {
          "16",
          "1 -0.18",
          "10 0.4",
          "11 0.18",
          "12 0.49",
          "13 0.63",
          "14 0.4",
          "15 0.4",
          "16 0.5",
          "2 -0.18",
          "3 -0.18",
          "4 -0.65",
          "5 -0.57",
          "6 -0.62",
          "7 -0.9",
          "8 0.1",
          "9 0.18"
        }
      },
      {
        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 {
          "7",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "3 4 5 13 anion",
          "6 6 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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
    }
  }
}