PC-Compound ::= {
  id {
    id cid 68873365
  },
  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,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40
    },
    element {
      br,
      p,
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      4,
      5,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      14,
      14,
      14,
      15,
      16,
      16,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20
    },
    aid2 {
      13,
      4,
      5,
      6,
      8,
      8,
      14,
      31,
      30,
      15,
      19,
      9,
      10,
      11,
      21,
      22,
      12,
      13,
      23,
      24,
      25,
      15,
      26,
      16,
      18,
      27,
      28,
      17,
      17,
      29,
      32,
      33,
      34,
      35,
      20,
      36,
      37,
      38,
      39,
      40
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 2,
      top 3,
      bottom 9,
      below 10,
      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,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      conformers {
        {
          x {
            { -15265, 10, -4 },
            { -19733, 10, -4 },
            { -205, 10, -2 },
            { -27507, 10, -4 },
            { -809, 10, -3 },
            { -28561, 10, -4 },
            { 37824, 10, -4 },
            { -10891, 10, -4 },
            { -6353, 10, -4 },
            { 1782, 10, -4 },
            { -392, 10, -4 },
            { 14082, 10, -4 },
            { 122, 10, -3 },
            { -32778, 10, -4 },
            { 2582, 10, -3 },
            { 12957, 10, -4 },
            { 25256, 10, -4 },
            { -41372, 10, -4 },
            { 39046, 10, -4 },
            { 53455, 10, -4 },
            { -15002, 10, -4 },
            { 8, 10, -4 },
            { 9089, 10, -4 },
            { -7355, 10, -4 },
            { 15, 10, -2 },
            { 14894, 10, -4 },
            { -38483, 10, -4 },
            { -31262, 10, -4 },
            { 12717, 10, -4 },
            { -10507, 10, -4 },
            { -33359, 10, -4 },
            { 34368, 10, -4 },
            { -50905, 10, -4 },
            { -43392, 10, -4 },
            { -3621, 10, -3 },
            { 3289, 10, -3 },
            { 36088, 10, -4 },
            { 60092, 10, -4 },
            { 56634, 10, -4 },
            { 54782, 10, -4 }
          },
          y {
            { -27728, 10, -4 },
            { 6253, 10, -4 },
            { -16, 10, -2 },
            { 20361, 10, -4 },
            { 9722, 10, -4 },
            { -5215, 10, -4 },
            { 464, 10, -4 },
            { 403, 10, -3 },
            { 17517, 10, -4 },
            { -467, 10, -3 },
            { 16552, 10, -4 },
            { 1731, 10, -4 },
            { -18581, 10, -4 },
            { 5363, 10, -4 },
            { -5777, 10, -4 },
            { -2609, 10, -3 },
            { -19688, 10, -4 },
            { -2122, 10, -4 },
            { 1357, 10, -3 },
            { 15909, 10, -4 },
            { 24175, 10, -4 },
            { 23435, 10, -4 },
            { 11178, 10, -4 },
            { 1176, 10, -3 },
            { 26647, 10, -4 },
            { 12347, 10, -4 },
            { 5813, 10, -4 },
            { 15454, 10, -4 },
            { -36937, 10, -4 },
            { 10847, 10, -4 },
            { 23356, 10, -4 },
            { -25588, 10, -4 },
            { 3, 10, -1 },
            { -12297, 10, -4 },
            { -3034, 10, -4 },
            { 14818, 10, -4 },
            { 20946, 10, -4 },
            { 14776, 10, -4 },
            { 8532, 10, -4 },
            { 2593, 10, -3 }
          },
          z {
            { -2873, 10, -4 },
            { 15167, 10, -4 },
            { -9795, 10, -4 },
            { 13649, 10, -4 },
            { 25859, 10, -4 },
            { 19176, 10, -4 },
            { 368, 10, -3 },
            { -6, 10, -2 },
            { -6936, 10, -4 },
            { 53, 10, -4 },
            { -20928, 10, -4 },
            { 1565, 10, -4 },
            { -815, 10, -4 },
            { -11471, 10, -4 },
            { 2207, 10, -4 },
            { -17, 10, -3 },
            { 1341, 10, -4 },
            { -21437, 10, -4 },
            { -1831, 10, -4 },
            { -584, 10, -3 },
            { -7874, 10, -4 },
            { -27, 10, -3 },
            { -2146, 10, -3 },
            { -27885, 10, -4 },
            { -2475, 10, -3 },
            { 338, 10, -3 },
            { -2189, 10, -4 },
            { -15341, 10, -4 },
            { -828, 10, -4 },
            { 35298, 10, -4 },
            { 20928, 10, -4 },
            { 1834, 10, -4 },
            { -23026, 10, -4 },
            { -17933, 10, -4 },
            { -31052, 10, -4 },
            { -10827, 10, -4 },
            { 5711, 10, -4 },
            { 2795, 10, -4 },
            { -13282, 10, -4 },
            { -10014, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "041AEC9500000005"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 377573, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 45711, 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 {
                "10498660 4 18261953054945385796",
                "10906281 52 17603872156676639077",
                "11578080 2 13407648851745494095",
                "11582403 64 16879598584472968999",
                "11725454 13 17024001848747747485",
                "12788726 201 17561079190298997291",
                "13140716 1 17399531502931552354",
                "13214271 11 17385722543045040132",
                "13294875 104 15295453850843912804",
                "13538477 17 17129852816849031091",
                "13544592 271 17749387070135321437",
                "13583140 156 17240478096629966506",
                "14142880 1 18338801225124086960",
                "14617773 55 17702651147702844903",
                "14787075 74 17342061004835725193",
                "15309172 13 18408327696276678912",
                "15342168 16 18339376175063386464",
                "15375358 24 17531239535078523052",
                "15534591 1 17632028476410314536",
                "15852999 172 15575842673317489219",
                "16752209 62 16557601055566168957",
                "16945 1 18342453759490708035",
                "17492 54 18043505374251477431",
                "20510252 161 18054790856457476370",
                "212916 134 14851874816685716277",
                "21524375 3 18411127044571013594",
                "21623110 236 17831586736207881564",
                "21756936 100 17845951683667106848",
                "23419403 2 15288458130644650735",
                "23557571 272 18127979822032632022",
                "23559900 14 18270958064210046916",
                "23566358 27 17772484403573724663",
                "2748010 2 18114758031077751399",
                "6034566 193 18261689162890246885",
                "633830 44 18199202714898380302",
                "81228 2 17977099395056686474"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 39204, 10, -2 },
                { 705, 10, -2 },
                { 268, 10, -2 },
                { 184, 10, -2 },
                { 644, 10, -2 },
                { 153, 10, -2 },
                { -58, 10, -2 },
                { -309, 10, -2 },
                { 171, 10, -2 },
                { 46, 10, -2 },
                { 38, 10, -2 },
                { -228, 10, -2 },
                { -9, 10, -1 },
                { -58, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 767211, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2406, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            5,
            29,
            14,
            15,
            17,
            25,
            27,
            22,
            11,
            24,
            26,
            3,
            9,
            6,
            1,
            23,
            21,
            8,
            13,
            18,
            10,
            12,
            19,
            20,
            4,
            7,
            16,
            28,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "21",
        "1 -0.11",
        "10 -0.14",
        "12 -0.15",
        "13 0.11",
        "14 0.28",
        "15 0.08",
        "16 -0.15",
        "17 -0.15",
        "19 0.28",
        "2 1.24",
        "26 0.15",
        "29 0.15",
        "3 -0.56",
        "30 0.5",
        "31 0.5",
        "32 0.15",
        "4 -0.77",
        "5 -0.77",
        "6 -0.7",
        "7 -0.36",
        "8 0.42"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 7, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "9",
        "1 1 hydrophobe",
        "1 11 hydrophobe",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "4 2 4 5 6 anion",
        "6 10 12 13 15 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 20,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}