PC-Compounds ::= {
  {
    id {
      id cid 3172
    },
    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,
        24,
        25,
        26,
        27,
        28,
        29
      },
      element {
        br,
        cl,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        10,
        8,
        4,
        5,
        6,
        7,
        15,
        16,
        8,
        17,
        18,
        9,
        19,
        20,
        10,
        11,
        21,
        22,
        23,
        24,
        25,
        12,
        13,
        26,
        14,
        27,
        14,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          24,
          25,
          26,
          27,
          28,
          29
        },
        conformers {
          {
            x {
              { -6546, 10, -4 },
              { 48135, 10, -4 },
              { 12624, 10, -4 },
              { 448, 10, -3 },
              { 26832, 10, -4 },
              { 8798, 10, -4 },
              { -10188, 10, -4 },
              { 30896, 10, -4 },
              { 17099, 10, -4 },
              { -16252, 10, -4 },
              { -17533, 10, -4 },
              { -29873, 10, -4 },
              { -31152, 10, -4 },
              { -37322, 10, -4 },
              { 6041, 10, -4 },
              { 7075, 10, -4 },
              { 29109, 10, -4 },
              { 33087, 10, -4 },
              { -1468, 10, -4 },
              { 9586, 10, -4 },
              { 25872, 10, -4 },
              { 29372, 10, -4 },
              { 27208, 10, -4 },
              { 17762, 10, -4 },
              { 12437, 10, -4 },
              { -12964, 10, -4 },
              { -34856, 10, -4 },
              { -36962, 10, -4 },
              { -47929, 10, -4 }
            },
            y {
              { 2595, 10, -3 },
              { 12561, 10, -4 },
              { -4952, 10, -4 },
              { 1933, 10, -4 },
              { -3708, 10, -4 },
              { -19039, 10, -4 },
              { 1369, 10, -4 },
              { 10946, 10, -4 },
              { -26403, 10, -4 },
              { 11181, 10, -4 },
              { -9355, 10, -4 },
              { 10261, 10, -4 },
              { -10274, 10, -4 },
              { -468, 10, -4 },
              { -2564, 10, -4 },
              { 12418, 10, -4 },
              { -8349, 10, -4 },
              { -8587, 10, -4 },
              { -20061, 10, -4 },
              { -24184, 10, -4 },
              { 16973, 10, -4 },
              { 15578, 10, -4 },
              { -2863, 10, -3 },
              { -20869, 10, -4 },
              { -36067, 10, -4 },
              { -17008, 10, -4 },
              { 17806, 10, -4 },
              { -18606, 10, -4 },
              { -1181, 10, -4 }
            },
            z {
              { 9876, 10, -4 },
              { -5486, 10, -4 },
              { 1906, 10, -4 },
              { -8101, 10, -4 },
              { -1333, 10, -4 },
              { 2796, 10, -4 },
              { -4749, 10, -4 },
              { -1362, 10, -4 },
              { 13106, 10, -4 },
              { 2993, 10, -4 },
              { -967, 10, -3 },
              { 5861, 10, -4 },
              { -6801, 10, -4 },
              { 964, 10, -4 },
              { -18026, 10, -4 },
              { -9578, 10, -4 },
              { -11021, 10, -4 },
              { 6214, 10, -4 },
              { 6418, 10, -4 },
              { -6864, 10, -4 },
              { -8919, 10, -4 },
              { 8439, 10, -4 },
              { 9551, 10, -4 },
              { 22538, 10, -4 },
              { 15352, 10, -4 },
              { -15884, 10, -4 },
              { 11893, 10, -4 },
              { -10646, 10, -4 },
              { 3188, 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 "00000C6400000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 342626, 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 { 15223, 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 {
                  "108231 29 18123756618901516795",
                  "11132069 177 18202559609528599728",
                  "12202030 40 15793731810061361387",
                  "12346645 44 18410575084963863302",
                  "12932764 1 18117284661653525583",
                  "14787075 74 18194405717064119699",
                  "15076042 46 17982729671620998011",
                  "15207287 21 15140963975838001233",
                  "15375462 189 18411700980776153483",
                  "15669948 3 18060127735374314255",
                  "15775835 57 18342745104333893800",
                  "16945 1 18040439901557674103",
                  "18186145 218 18408040719568214220",
                  "19422 9 18272089370483826206",
                  "201361 129 18337676304411596706",
                  "204376 136 17895479236522023518",
                  "21524375 3 18410012174050126686",
                  "22445834 79 18191587437018843635",
                  "228727 97 18341896298621444504",
                  "23236772 104 18412266138068425579",
                  "23402539 116 18271804666250832884",
                  "23419403 2 17245293029493944025",
                  "23557571 272 17560815354489571820",
                  "23559900 14 17772188605002102214",
                  "23598294 1 18059572460506306147",
                  "3312278 4 18410575110897223295",
                  "34934 24 18341894069865935125",
                  "474 4 18187933910377711684",
                  "568465 68 17898596377524522659",
                  "57426455 19 18337115682172181242",
                  "7097593 13 17833545700254627482",
                  "7364860 26 18268711615229559710"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29094, 10, -2 },
                  { 678, 10, -2 },
                  { 252, 10, -2 },
                  { 106, 10, -2 },
                  { 42, 10, -1 },
                  { 11, 10, -2 },
                  { -14, 10, -2 },
                  { -169, 10, -2 },
                  { 112, 10, -2 },
                  { 75, 10, -2 },
                  { -119, 10, -2 },
                  { 5, 10, -2 },
                  { 21, 10, -2 },
                  { -133, 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 { 560698, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1826, 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 "2012.02.08"
            },
            value ivec {
              2,
              44,
              28,
              33,
              3,
              37,
              8,
              45,
              27,
              21,
              6,
              31,
              17,
              18,
              43,
              22,
              7,
              46,
              40,
              4,
              36,
              47,
              19,
              41,
              42,
              30,
              12,
              14,
              32,
              16,
              20,
              5,
              1,
              29,
              26,
              34,
              10,
              35,
              48,
              24,
              49,
              15,
              39,
              25,
              23,
              9,
              38,
              11,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.11",
          "10 0.11",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "2 -0.29",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.81",
          "4 0.41",
          "5 0.27",
          "6 0.27",
          "7 -0.14",
          "8 0.29"
        }
      },
      {
        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 { 5, 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",
          "1 1 hydrophobe",
          "1 3 cation",
          "6 7 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}