PC-Compounds ::= {
  {
    id {
      id cid 23350312
    },
    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,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        15
      },
      aid2 {
        10,
        11,
        13,
        14,
        15,
        16,
        8,
        10,
        11,
        17,
        12,
        13,
        18,
        10,
        12,
        15,
        19,
        20,
        14,
        16,
        21,
        22,
        14,
        16
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 11,
        below 17,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 13,
        bottom 12,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 10,
        top 15,
        bottom 12,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 7,
        bottom 9,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 7,
        bottom 14,
        below 16,
        parity any,
        type tetrahedral
      }
    },
    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 {
              { 24025, 10, -4 },
              { -8182, 10, -4 },
              { -27131, 10, -4 },
              { -33642, 10, -4 },
              { 23867, 10, -4 },
              { -4321, 10, -4 },
              { 135, 10, -3 },
              { -1493, 10, -4 },
              { 20231, 10, -4 },
              { 16454, 10, -4 },
              { -5918, 10, -4 },
              { 12797, 10, -4 },
              { -16204, 10, -4 },
              { -18655, 10, -4 },
              { 14302, 10, -4 },
              { 252, 10, -3 },
              { -2958, 10, -4 },
              { -2303, 10, -4 },
              { 31049, 10, -4 },
              { 19203, 10, -4 },
              { 12395, 10, -4 },
              { 17638, 10, -4 }
            },
            y {
              { 22761, 10, -4 },
              { -10685, 10, -4 },
              { 19549, 10, -4 },
              { -7759, 10, -4 },
              { -21361, 10, -4 },
              { -30443, 10, -4 },
              { 8803, 10, -4 },
              { 13947, 10, -4 },
              { 3209, 10, -4 },
              { 7376, 10, -4 },
              { -4877, 10, -4 },
              { 14032, 10, -4 },
              { 10993, 10, -4 },
              { 58, 10, -4 },
              { -10917, 10, -4 },
              { -14686, 10, -4 },
              { 15539, 10, -4 },
              { 24933, 10, -4 },
              { 3389, 10, -4 },
              { -2, 10, -4 },
              { 11218, 10, -4 },
              { 23837, 10, -4 }
            },
            z {
              { 15025, 10, -4 },
              { 24606, 10, -4 },
              { -1597, 10, -3 },
              { 3223, 10, -4 },
              { -15984, 10, -4 },
              { -2752, 10, -4 },
              { 8211, 10, -4 },
              { -6444, 10, -4 },
              { -4079, 10, -4 },
              { 10088, 10, -4 },
              { 798, 10, -3 },
              { -12544, 10, -4 },
              { -6182, 10, -4 },
              { 1281, 10, -4 },
              { -6055, 10, -4 },
              { -404, 10, -4 },
              { 15798, 10, -4 },
              { -5284, 10, -4 },
              { -5744, 10, -4 },
              { 17695, 10, -4 },
              { -23119, 10, -4 },
              { -11855, 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 "01644C2800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 808747, 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 { 10884, 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 8710046608075885890",
                  "12524768 44 17899152764746815973",
                  "12716301 132 17531257110306380993",
                  "13024252 1 16448640715805322688",
                  "13299463 15 17973748898978373615",
                  "13538477 17 16516807146413071424",
                  "141345 1 11989488055417938994",
                  "144361 1 18047774859263662914",
                  "14614273 12 17983574392608604190",
                  "14761567 1 17832430791168867751",
                  "14817 1 12260430324862096018",
                  "15852999 172 18127948975276259648",
                  "16945 1 17973420368302986000",
                  "19765921 60 16486124179260225744",
                  "19930374 2 17981024625133157694",
                  "20511035 2 18114169818268730168",
                  "21339142 36 17983028747273805398",
                  "22344851 262 17980193415785610683",
                  "22344851 341 18042674023328245129",
                  "22802520 49 18045788888145594397",
                  "2334 1 18335420162307003365",
                  "23388829 49 16032657254335134296",
                  "23419403 2 18340758244194459628",
                  "23526113 38 18127119771836923012",
                  "23559900 14 17973446495518099118",
                  "2748010 2 18335419041304682453",
                  "430814 3 13913763782032187724",
                  "4340502 62 17630332071961449123",
                  "5084963 1 18260835886179619337",
                  "5255222 1 18125747778946844382",
                  "5845 1 11056062860597666354"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 34049, 10, -2 },
                  { 371, 10, -2 },
                  { 286, 10, -2 },
                  { 184, 10, -2 },
                  { 154, 10, -2 },
                  { 107, 10, -2 },
                  { 61, 10, -2 },
                  { -76, 10, -2 },
                  { -66, 10, -2 },
                  { -67, 10, -2 },
                  { -57, 10, -2 },
                  { -15, 10, -2 },
                  { -11, 10, -2 },
                  { 188, 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 { 691216, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1939, 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 "2010.07.16"
            },
            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 {
          "10",
          "1 -0.29",
          "10 0.29",
          "11 0.57",
          "2 -0.29",
          "3 -0.14",
          "4 -0.14",
          "5 -0.14",
          "6 -0.14",
          "8 0.14",
          "9 0.14"
        }
      },
      {
        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 { 4, 10, -1 }
      },
      {
        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",
          "5 7 8 11 13 14 rings",
          "8 7 8 9 10 11 12 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 5,
      atom-chiral-def 2,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}