PC-Compound ::= {
  id {
    id cid 2456172
  },
  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
    },
    element {
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      22,
      22,
      22
    },
    aid2 {
      9,
      21,
      22,
      21,
      5,
      6,
      23,
      24,
      7,
      25,
      26,
      8,
      11,
      9,
      10,
      9,
      12,
      13,
      27,
      14,
      28,
      15,
      29,
      16,
      17,
      15,
      30,
      31,
      18,
      32,
      19,
      33,
      20,
      34,
      20,
      35,
      21,
      36,
      37,
      38
    },
    order {
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 7,
      ltop 5,
      lbottom 9,
      right 10,
      rtop 27,
      rbottom 13,
      parity opposite,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { -5671, 10, -4 },
            { 51159, 10, -4 },
            { 54093, 10, -4 },
            { -37798, 10, -4 },
            { -27684, 10, -4 },
            { -39465, 10, -4 },
            { -14773, 10, -4 },
            { -28724, 10, -4 },
            { -15452, 10, -4 },
            { -2746, 10, -4 },
            { -51727, 10, -4 },
            { -30357, 10, -4 },
            { 10202, 10, -4 },
            { -53331, 10, -4 },
            { -4267, 10, -3 },
            { 16822, 10, -4 },
            { 15562, 10, -4 },
            { 29096, 10, -4 },
            { 27835, 10, -4 },
            { 34603, 10, -4 },
            { 47399, 10, -4 },
            { 63627, 10, -4 },
            { -34562, 10, -4 },
            { -47388, 10, -4 },
            { -31645, 10, -4 },
            { -2618, 10, -3 },
            { -202, 10, -3 },
            { -60121, 10, -4 },
            { -22174, 10, -4 },
            { -62889, 10, -4 },
            { -43931, 10, -4 },
            { 12635, 10, -4 },
            { 10382, 10, -4 },
            { 34201, 10, -4 },
            { 31735, 10, -4 },
            { 63312, 10, -4 },
            { 71826, 10, -4 },
            { 65208, 10, -4 }
          },
          y {
            { 5922, 10, -4 },
            { 10683, 10, -4 },
            { 7335, 10, -4 },
            { -15465, 10, -4 },
            { -22896, 10, -4 },
            { -1243, 10, -4 },
            { -15332, 10, -4 },
            { 5826, 10, -4 },
            { -642, 10, -4 },
            { -2104, 10, -3 },
            { 5294, 10, -4 },
            { 19165, 10, -4 },
            { -1408, 10, -3 },
            { 18573, 10, -4 },
            { 25484, 10, -4 },
            { -13107, 10, -4 },
            { -861, 10, -3 },
            { -6508, 10, -4 },
            { -2009, 10, -4 },
            { -959, 10, -4 },
            { 5922, 10, -4 },
            { 17686, 10, -4 },
            { -1538, 10, -3 },
            { -20762, 10, -4 },
            { -24102, 10, -4 },
            { -32972, 10, -4 },
            { -31732, 10, -4 },
            { 68, 10, -4 },
            { 24793, 10, -4 },
            { 23535, 10, -4 },
            { 3583, 10, -3 },
            { -17391, 10, -4 },
            { -9364, 10, -4 },
            { -5801, 10, -4 },
            { 2156, 10, -4 },
            { 2657, 10, -3 },
            { 11082, 10, -4 },
            { 2083, 10, -3 }
          },
          z {
            { -6889, 10, -4 },
            { 10355, 10, -4 },
            { -12229, 10, -4 },
            { 8454, 10, -4 },
            { -197, 10, -4 },
            { 3806, 10, -4 },
            { -958, 10, -4 },
            { -1851, 10, -4 },
            { -3522, 10, -4 },
            { 549, 10, -4 },
            { 5626, 10, -4 },
            { -5782, 10, -4 },
            { -89, 10, -4 },
            { 1663, 10, -4 },
            { -405, 10, -3 },
            { -12234, 10, -4 },
            { 1147, 10, -3 },
            { -12834, 10, -4 },
            { 1087, 10, -3 },
            { -1282, 10, -4 },
            { -1909, 10, -4 },
            { 11034, 10, -4 },
            { 18938, 10, -4 },
            { 7985, 10, -4 },
            { -10365, 10, -4 },
            { 3858, 10, -4 },
            { 2406, 10, -4 },
            { 10147, 10, -4 },
            { -10193, 10, -4 },
            { 3067, 10, -4 },
            { -711, 10, -3 },
            { -21303, 10, -4 },
            { 20996, 10, -4 },
            { -22403, 10, -4 },
            { 20114, 10, -4 },
            { 4656, 10, -4 },
            { 806, 10, -3 },
            { 21383, 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 "00257A6C00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 695575, 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 { 25396, 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 {
                "10 15 18260832621878068992",
                "10319926 262 18408035209215273074",
                "10411042 1 17760933244204440499",
                "10498660 4 18341334392292471601",
                "11595378 159 17603858975279315585",
                "12107183 9 18117544147062852162",
                "12236239 1 17458347450475411038",
                "12390115 104 18341344313951541185",
                "12403259 118 17458067036761902405",
                "12403259 415 18272940444566547374",
                "12403814 3 17167863037491176439",
                "12596602 18 16660367021108839896",
                "12730499 353 17989213633134198942",
                "12788726 201 16810704470278319482",
                "12969540 114 17275099531075402391",
                "13402501 40 18343298176047664088",
                "13965767 371 17533493439415530069",
                "14251764 30 11886801018854030589",
                "14341114 328 17385447630678117812",
                "14739800 52 18337657655811492552",
                "15183329 4 13110967517722129936",
                "15209294 21 18259984868327066318",
                "17980427 23 18114183089612238894",
                "19377110 9 17458344160540778515",
                "193927 3 9799401248129720141",
                "19784866 240 8934997096694305623",
                "19862831 5 13542456558001643223",
                "20645477 56 18342182171666005655",
                "21033648 29 17988069115292812000",
                "21065198 48 17967247589760565642",
                "21452121 103 18337670815607214902",
                "21756936 100 18339913913885684758",
                "23227448 37 18412825819715356189",
                "23557571 272 18341344373807134102",
                "23559900 14 18127129663115697606",
                "2838139 119 18272359872225283940",
                "2916195 48 18343016735635802992",
                "3472631 163 18408886230661062877",
                "3633792 109 17096343117472222875",
                "3680242 22 18260267413257263560",
                "392239 28 17387150838925276595",
                "465052 167 12396298145718183472",
                "5104073 3 18261112928686992059",
                "5718773 13 10809638034016685737",
                "59682541 35 18336275613351673059",
                "5969126 39 18056468685511313055",
                "633830 44 17913205365564342861",
                "7064713 232 18260552212084909396",
                "7808743 9 18410007749558695537",
                "960060 61 14692571009755054892",
                "9981440 41 18260269646503367731"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 43514, 10, -2 },
                { 1337, 10, -2 },
                { 242, 10, -2 },
                { 112, 10, -2 },
                { 974, 10, -2 },
                { 2, 10, -1 },
                { -1, 10, -2 },
                { 979, 10, -2 },
                { 224, 10, -2 },
                { -208, 10, -2 },
                { 0, 10, 0 },
                { 111, 10, -2 },
                { 0, 10, 0 },
                { 122, 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 { 95477, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2341, 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 "2010.05.05"
          },
          value ivec {
            1,
            3,
            5,
            4,
            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 {
        "31",
        "1 -0.57",
        "10 -0.18",
        "11 -0.15",
        "12 -0.15",
        "13 0.03",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.43",
        "20 0.09",
        "21 0.63",
        "22 0.28",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "4 0.14",
        "5 0.14",
        "6 -0.14",
        "7 -0.12",
        "8 0.09",
        "9 0.47"
      }
    },
    {
      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 { 34, 10, -1 }
    },
    {
      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 {
        "5",
        "1 1 acceptor",
        "1 3 acceptor",
        "6 13 16 17 18 19 20 rings",
        "6 4 5 6 7 8 9 rings",
        "6 6 8 11 12 14 15 rings"
      }
    }
  },
  count {
    heavy-atom 22,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}