PC-Compound ::= {
  id {
    id cid 255399
  },
  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
    },
    element {
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      n,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17
    },
    aid2 {
      14,
      15,
      16,
      17,
      10,
      11,
      18,
      12,
      13,
      19,
      18,
      19,
      19,
      20,
      18,
      20,
      9,
      20,
      37,
      38,
      39,
      14,
      21,
      22,
      15,
      23,
      24,
      16,
      25,
      26,
      17,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      conformers {
        {
          x {
            { 49133, 10, -4 },
            { -45948, 10, -4 },
            { 24259, 10, -4 },
            { -22589, 10, -4 },
            { 722, 10, -4 },
            { -12362, 10, -4 },
            { 11588, 10, -4 },
            { -146, 10, -3 },
            { -13257, 10, -4 },
            { 25019, 10, -4 },
            { 3571, 10, -3 },
            { -21785, 10, -4 },
            { -3471, 10, -3 },
            { 38592, 10, -4 },
            { 48708, 10, -4 },
            { -34802, 10, -4 },
            { -47034, 10, -4 },
            { 11797, 10, -4 },
            { -10872, 10, -4 },
            { -709, 10, -4 },
            { 23643, 10, -4 },
            { 17241, 10, -4 },
            { 35585, 10, -4 },
            { 35352, 10, -4 },
            { -20042, 10, -4 },
            { -13587, 10, -4 },
            { -35765, 10, -4 },
            { -34194, 10, -4 },
            { 39691, 10, -4 },
            { 39645, 10, -4 },
            { 57253, 10, -4 },
            { 4987, 10, -3 },
            { -36142, 10, -4 },
            { -34696, 10, -4 },
            { -55986, 10, -4 },
            { -48448, 10, -4 },
            { 727, 10, -3 },
            { -12691, 10, -4 },
            { -14153, 10, -4 }
          },
          y {
            { -15954, 10, -4 },
            { -20836, 10, -4 },
            { -3002, 10, -4 },
            { -5375, 10, -4 },
            { -4502, 10, -4 },
            { 15602, 10, -4 },
            { 16892, 10, -4 },
            { 36361, 10, -4 },
            { 43011, 10, -4 },
            { -17651, 10, -4 },
            { 3767, 10, -4 },
            { -2002, 10, -3 },
            { 329, 10, -4 },
            { -22028, 10, -4 },
            { -175, 10, -3 },
            { -25983, 10, -4 },
            { -6718, 10, -4 },
            { 333, 10, -3 },
            { 2259, 10, -4 },
            { 22267, 10, -4 },
            { -21419, 10, -4 },
            { -22012, 10, -4 },
            { 1459, 10, -3 },
            { 2008, 10, -4 },
            { -23305, 10, -4 },
            { -23744, 10, -4 },
            { 11043, 10, -4 },
            { -1048, 10, -4 },
            { -19466, 10, -4 },
            { -32885, 10, -4 },
            { 2404, 10, -4 },
            { 936, 10, -4 },
            { -23884, 10, -4 },
            { -36857, 10, -4 },
            { -3331, 10, -4 },
            { -45, 10, -2 },
            { 41451, 10, -4 },
            { 52245, 10, -4 },
            { 44604, 10, -4 }
          },
          z {
            { -123, 10, -3 },
            { 1551, 10, -4 },
            { 628, 10, -4 },
            { -731, 10, -4 },
            { -41, 10, -4 },
            { -72, 10, -3 },
            { -31, 10, -4 },
            { -713, 10, -4 },
            { 1645, 10, -4 },
            { 836, 10, -4 },
            { -5614, 10, -4 },
            { -482, 10, -4 },
            { 5306, 10, -4 },
            { 623, 10, -3 },
            { 129, 10, -4 },
            { -5725, 10, -4 },
            { -251, 10, -4 },
            { 172, 10, -4 },
            { -484, 10, -4 },
            { -474, 10, -4 },
            { -9372, 10, -4 },
            { 721, 10, -3 },
            { -3913, 10, -4 },
            { -16434, 10, -4 },
            { 9837, 10, -4 },
            { -6734, 10, -4 },
            { 3274, 10, -4 },
            { 16175, 10, -4 },
            { 16838, 10, -4 },
            { 5318, 10, -4 },
            { -5306, 10, -4 },
            { 10699, 10, -4 },
            { -16407, 10, -4 },
            { -4473, 10, -4 },
            { 506, 10, -3 },
            { -10899, 10, -4 },
            { 15, 10, -4 },
            { -2627, 10, -4 },
            { 11672, 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 "0003E5A700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 682066, 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 { 52406, 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 {
                "10319926 262 18052513510690375466",
                "10616163 171 18267304240351385038",
                "11045515 52 18186238424481960229",
                "11056379 131 18268158552427523302",
                "11265709 11 18410296925406395529",
                "12553582 1 18410565210544308622",
                "12788726 201 18262798462937848930",
                "12841375 25 18410572920020667269",
                "13004483 165 18338224994762644730",
                "13533116 47 18050567649770911567",
                "13544653 18 18260835911933676666",
                "138480 1 15168263311915598177",
                "13955234 65 17764312039187913265",
                "14787075 74 18188209918161403386",
                "14790565 3 17835242246955378441",
                "14866123 147 18050848810687040987",
                "15042514 8 18267024959775570657",
                "15196674 1 18410293626940623150",
                "15342816 4 18339652225665064774",
                "15352361 1 18410574006642612079",
                "15442244 35 18340491174796574585",
                "15885798 251 18410857659241159699",
                "16087824 20 18265897957033486453",
                "17492 89 18265050224561759722",
                "1813 80 18271260398840432413",
                "18222031 100 18271234019267740927",
                "19141452 34 18343866615190549655",
                "19427546 20 18262807255084316676",
                "19784866 135 18338791200380177258",
                "200 152 18187364328920906082",
                "20281475 54 18410294726383146478",
                "20291156 8 18410572902846384614",
                "20510252 161 18198623233484175968",
                "20645477 70 17902781192074194167",
                "20671657 53 18340491178817176727",
                "21029758 11 18408882962269870067",
                "21049683 271 17971484141375132533",
                "21250096 35 18409728482232416431",
                "21267235 1 18410302422996780546",
                "21426921 1 18266741286223912916",
                "21478907 32 18337389344471524569",
                "221490 88 18046913959124210059",
                "2255824 54 17978513357823732397",
                "22950370 63 18410298029208118599",
                "23366157 5 17900255613474848117",
                "23402539 116 18341609300295867743",
                "23557571 272 18129387008132302636",
                "23558518 356 18045792191065317042",
                "23559900 14 18196081373513006659",
                "23598288 3 18198049284335787518",
                "2871803 45 18333447630089304322",
                "3004659 81 18113615681862941862",
                "3091708 16 9208707309188902137",
                "314173 41 18338806735213959799",
                "314194 84 18337114591361894491",
                "335352 9 18411138039855771999",
                "3421961 26 18267865162768558185",
                "34934 24 18410851087878029622",
                "352729 6 17762898766665889744",
                "4409770 3 18191016799469861381",
                "46194498 28 17314502841360799871",
                "5104073 3 18413108372396724730",
                "58779409 54 18264195920810779525",
                "68521 5 18410577245174346036",
                "7164475 11 18335424513530867516",
                "7364860 26 18051131698634242533",
                "77188 2 18339079392786634293",
                "83771 10 18409448102498467166",
                "8863177 126 17752781396455676035",
                "9709674 26 17976257164681016219"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 36498, 10, -2 },
                { 934, 10, -2 },
                { 383, 10, -2 },
                { 65, 10, -2 },
                { 238, 10, -2 },
                { 425, 10, -2 },
                { 0, 10, 0 },
                { -794, 10, -2 },
                { 9, 10, -2 },
                { -17, 10, -1 },
                { 5, 10, -2 },
                { 3, 10, -2 },
                { -11, 10, -2 },
                { -6, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 76056, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2014, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
            1,
            10,
            8,
            11,
            9,
            6,
            5,
            7,
            3,
            12,
            2,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "23",
        "1 -0.56",
        "10 0.37",
        "11 0.37",
        "12 0.37",
        "13 0.37",
        "14 0.28",
        "15 0.28",
        "16 0.28",
        "17 0.28",
        "18 0.72",
        "19 0.72",
        "2 -0.56",
        "20 0.72",
        "3 -0.84",
        "37 0.4",
        "38 0.36",
        "39 0.36",
        "4 -0.84",
        "5 -0.62",
        "6 -0.62",
        "7 -0.62",
        "8 -0.51",
        "9 -0.71"
      }
    },
    {
      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 { 54, 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 {
        "10",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 8 donor",
        "1 9 donor",
        "4 3 5 7 18 cation",
        "4 4 5 6 19 cation",
        "4 6 7 8 20 cation",
        "6 1 3 10 11 14 15 rings",
        "6 2 4 12 13 16 17 rings",
        "6 5 6 7 18 19 20 rings"
      }
    }
  },
  count {
    heavy-atom 20,
    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 3
  }
}