PC-Compound ::= {
  id {
    id cid 197204
  },
  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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17
    },
    aid2 {
      15,
      18,
      14,
      18,
      5,
      8,
      9,
      10,
      6,
      12,
      19,
      7,
      11,
      20,
      8,
      16,
      17,
      21,
      22,
      13,
      18,
      23,
      14,
      15,
      24,
      13,
      25,
      26,
      14,
      27,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      37,
      38
    },
    order {
      single,
      single,
      double,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 4,
      above 5,
      top 8,
      bottom 9,
      below 10,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 5,
      above 4,
      top 6,
      bottom 12,
      below 19,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 7,
      bottom 11,
      below 20,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 4,
      top 13,
      bottom 18,
      below 23,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 4,
      top 14,
      bottom 15,
      below 24,
      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
      },
      conformers {
        {
          x {
            { -27351, 10, -4 },
            { -19689, 10, -4 },
            { -20221, 10, -4 },
            { -943, 10, -4 },
            { 2319, 10, -4 },
            { 16524, 10, -4 },
            { 23843, 10, -4 },
            { 12298, 10, -4 },
            { -4844, 10, -4 },
            { -12339, 10, -4 },
            { 14531, 10, -4 },
            { -795, 10, -4 },
            { 6427, 10, -4 },
            { -11973, 10, -4 },
            { -2576, 10, -3 },
            { 30939, 10, -4 },
            { 35023, 10, -4 },
            { -17988, 10, -4 },
            { -4256, 10, -4 },
            { 21682, 10, -4 },
            { 13579, 10, -4 },
            { 12059, 10, -4 },
            { -6698, 10, -4 },
            { -10322, 10, -4 },
            { 9223, 10, -4 },
            { 24193, 10, -4 },
            { 7238, 10, -4 },
            { -4404, 10, -4 },
            { 13199, 10, -4 },
            { 2623, 10, -4 },
            { -34043, 10, -4 },
            { -26966, 10, -4 },
            { 36989, 10, -4 },
            { 24153, 10, -4 },
            { 37668, 10, -4 },
            { 40099, 10, -4 },
            { 42569, 10, -4 },
            { 31485, 10, -4 }
          },
          y {
            { -6767, 10, -4 },
            { 30295, 10, -4 },
            { -26951, 10, -4 },
            { 116, 10, -3 },
            { 3686, 10, -4 },
            { -2074, 10, -4 },
            { 3035, 10, -4 },
            { 4591, 10, -4 },
            { -13708, 10, -4 },
            { 10703, 10, -4 },
            { -17505, 10, -4 },
            { 18282, 10, -4 },
            { -23, 10, -1 },
            { 20815, 10, -4 },
            { 3723, 10, -4 },
            { 16567, 10, -4 },
            { -6258, 10, -4 },
            { -16595, 10, -4 },
            { -1973, 10, -4 },
            { 962, 10, -4 },
            { -1938, 10, -4 },
            { 14849, 10, -4 },
            { -1609, 10, -3 },
            { 16203, 10, -4 },
            { -20239, 10, -4 },
            { -22648, 10, -4 },
            { 25306, 10, -4 },
            { 19648, 10, -4 },
            { -2482, 10, -3 },
            { -32953, 10, -4 },
            { 10744, 10, -4 },
            { -723, 10, -4 },
            { 19405, 10, -4 },
            { 24908, 10, -4 },
            { 15972, 10, -4 },
            { -1852, 10, -4 },
            { -7919, 10, -4 },
            { -16019, 10, -4 }
          },
          z {
            { -297, 10, -4 },
            { 3462, 10, -4 },
            { 6718, 10, -4 },
            { -5223, 10, -4 },
            { 9584, 10, -4 },
            { 10273, 10, -4 },
            { -2523, 10, -4 },
            { -12757, 10, -4 },
            { -6731, 10, -4 },
            { -8821, 10, -4 },
            { 10343, 10, -4 },
            { 12337, 10, -4 },
            { -1634, 10, -4 },
            { 2531, 10, -4 },
            { -9987, 10, -4 },
            { -133, 10, -4 },
            { -7672, 10, -4 },
            { 53, 10, -3 },
            { 16331, 10, -4 },
            { 19445, 10, -4 },
            { -21471, 10, -4 },
            { -16634, 10, -4 },
            { -17291, 10, -4 },
            { -18085, 10, -4 },
            { 19564, 10, -4 },
            { 10921, 10, -4 },
            { 10466, 10, -4 },
            { 22573, 10, -4 },
            { -10032, 10, -4 },
            { 954, 10, -4 },
            { -8568, 10, -4 },
            { -19937, 10, -4 },
            { -8834, 10, -4 },
            { 148, 10, -3 },
            { 8495, 10, -4 },
            { -1634, 10, -3 },
            { 102, 10, -4 },
            { -10974, 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 "0003025400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 761395, 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 { 30846, 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 17975980087249039626",
                "10863032 1 18335982068593830262",
                "10948715 1 18121228575429091208",
                "10967382 1 18122904501663851958",
                "11315181 36 18334299778219421620",
                "12423570 1 8307510556497991204",
                "12491281 212 18189061897511858028",
                "13027679 85 17835806669881349097",
                "13132413 78 17908996743673754161",
                "13140716 1 18265889336009821355",
                "144361 1 18040433257053310898",
                "14614273 12 18187632605230871508",
                "14761567 1 18337936922721221375",
                "14787075 74 17684652417086066792",
                "14817 1 12431532635226692769",
                "15001771 113 18265327305311464762",
                "15076042 46 18338785724223151210",
                "15219459 52 17690281508514003778",
                "15490181 8 18195802973020677903",
                "16945 1 18336257964218093242",
                "19868273 325 18195240242290040743",
                "20510252 161 18338238292276571328",
                "20511035 2 17769634426431757559",
                "20645476 183 18195809561537686612",
                "21501502 16 18194116309356841823",
                "22344851 341 18261102032666015986",
                "22802520 49 18201449081552107910",
                "2334 1 17977657933323976255",
                "23402539 116 18194671786679046004",
                "23419403 2 17485362610030721961",
                "23559900 14 18342173389322730216",
                "2748010 2 18052238885310222921",
                "353137 74 18411135861595423416",
                "427121 178 16839712610901919121",
                "589210 1 18338235942845213734",
                "81228 2 18413105078262355089",
                "9999458 23 17473558949301815517"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 35282, 10, -2 },
                { 4, 10, 0 },
                { 28, 10, -1 },
                { 117, 10, -2 },
                { 145, 10, -2 },
                { 2, 10, -2 },
                { 4, 10, -2 },
                { 28, 10, -2 },
                { -72, 10, -2 },
                { -131, 10, -2 },
                { 66, 10, -2 },
                { 16, 10, -2 },
                { 8, 10, -2 },
                { -1, 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 { 780351, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 191, 10, 0 }
            }
          }
        }
      },
      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 "2010.07.16"
          },
          value ivec {
            1,
            3,
            4,
            6,
            5,
            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 {
        "9",
        "1 -0.43",
        "10 0.06",
        "12 0.06",
        "14 0.45",
        "15 0.28",
        "18 0.66",
        "2 -0.57",
        "3 -0.57",
        "9 0.06"
      }
    },
    {
      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 { 14, 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 {
        "6",
        "1 2 acceptor",
        "1 3 acceptor",
        "3 7 16 17 hydrophobe",
        "5 4 5 10 12 14 rings",
        "6 1 4 9 10 15 18 rings",
        "8 4 5 6 7 8 9 11 13 rings"
      }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 5,
    atom-chiral-def 0,
    atom-chiral-undef 5,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}