PC-Compound ::= {
  id {
    id cid 3574834
  },
  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,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54
    },
    element {
      s,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      23,
      24,
      24,
      26,
      26,
      26,
      27,
      29,
      29
    },
    aid2 {
      28,
      29,
      23,
      25,
      22,
      23,
      49,
      25,
      26,
      28,
      27,
      28,
      11,
      12,
      13,
      17,
      11,
      14,
      15,
      30,
      12,
      14,
      16,
      31,
      13,
      15,
      16,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      18,
      19,
      20,
      45,
      21,
      46,
      22,
      47,
      22,
      48,
      24,
      25,
      27,
      29,
      50,
      51,
      52,
      53,
      54
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      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,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      conformers {
        {
          x {
            { -82036, 10, -4 },
            { -21233, 10, -4 },
            { -36544, 10, -4 },
            { -16029, 10, -4 },
            { -57584, 10, -4 },
            { -60755, 10, -4 },
            { 40714, 10, -4 },
            { 61493, 10, -4 },
            { 61701, 10, -4 },
            { 62098, 10, -4 },
            { 46117, 10, -4 },
            { 46315, 10, -4 },
            { 46714, 10, -4 },
            { 66518, 10, -4 },
            { 66912, 10, -4 },
            { 67076, 10, -4 },
            { 25807, 10, -4 },
            { 18607, 10, -4 },
            { 19062, 10, -4 },
            { 4662, 10, -4 },
            { 5117, 10, -4 },
            { -2082, 10, -4 },
            { -24402, 10, -4 },
            { -38587, 10, -4 },
            { -43903, 10, -4 },
            { -65139, 10, -4 },
            { -47172, 10, -4 },
            { -65214, 10, -4 },
            { -78234, 10, -4 },
            { 64934, 10, -4 },
            { 65352, 10, -4 },
            { 66032, 10, -4 },
            { 42809, 10, -4 },
            { 42529, 10, -4 },
            { 43014, 10, -4 },
            { 42409, 10, -4 },
            { 4343, 10, -3 },
            { 43095, 10, -4 },
            { 62862, 10, -4 },
            { 77475, 10, -4 },
            { 6354, 10, -3 },
            { 77877, 10, -4 },
            { 63809, 10, -4 },
            { 78044, 10, -4 },
            { 23096, 10, -4 },
            { 24426, 10, -4 },
            { -832, 10, -4 },
            { 6, 10, -2 },
            { -20397, 10, -4 },
            { -59304, 10, -4 },
            { -66889, 10, -4 },
            { -43656, 10, -4 },
            { -86186, 10, -4 },
            { -76926, 10, -4 }
          },
          y {
            { -368, 10, -4 },
            { 22637, 10, -4 },
            { -14928, 10, -4 },
            { 395, 10, -4 },
            { -6844, 10, -4 },
            { 15975, 10, -4 },
            { -857, 10, -4 },
            { -15428, 10, -4 },
            { 2263, 10, -4 },
            { 8833, 10, -4 },
            { -15009, 10, -4 },
            { 2601, 10, -4 },
            { 9192, 10, -4 },
            { -1181, 10, -3 },
            { -5272, 10, -4 },
            { 12406, 10, -4 },
            { -532, 10, -4 },
            { -12034, 10, -4 },
            { 11282, 10, -4 },
            { -11725, 10, -4 },
            { 11591, 10, -4 },
            { 88, 10, -4 },
            { 11227, 10, -4 },
            { 7776, 10, -4 },
            { -5862, 10, -4 },
            { -18966, 10, -4 },
            { 17434, 10, -4 },
            { 4067, 10, -4 },
            { -18132, 10, -4 },
            { -25486, 10, -4 },
            { 4833, 10, -4 },
            { 16061, 10, -4 },
            { -17963, 10, -4 },
            { -22594, 10, -4 },
            { 12564, 10, -4 },
            { -4466, 10, -4 },
            { 19441, 10, -4 },
            { 6868, 10, -4 },
            { -19128, 10, -4 },
            { -12231, 10, -4 },
            { -7888, 10, -4 },
            { -5581, 10, -4 },
            { 22529, 10, -4 },
            { 12451, 10, -4 },
            { -21568, 10, -4 },
            { 20379, 10, -4 },
            { -2076, 10, -3 },
            { 21091, 10, -4 },
            { -841, 10, -3 },
            { -27809, 10, -4 },
            { -1942, 10, -3 },
            { 27482, 10, -4 },
            { -23982, 10, -4 },
            { -21494, 10, -4 }
          },
          z {
            { 365, 10, -3 },
            { -4991, 10, -4 },
            { -7293, 10, -4 },
            { 942, 10, -4 },
            { -1539, 10, -4 },
            { 4476, 10, -4 },
            { 38, 10, -3 },
            { 3976, 10, -4 },
            { -1386, 10, -3 },
            { 10466, 10, -4 },
            { 4115, 10, -4 },
            { -13738, 10, -4 },
            { 10659, 10, -4 },
            { -10071, 10, -4 },
            { 14131, 10, -4 },
            { -3633, 10, -4 },
            { 533, 10, -4 },
            { 3756, 10, -4 },
            { -2554, 10, -4 },
            { 3893, 10, -4 },
            { -2417, 10, -4 },
            { 804, 10, -4 },
            { -1855, 10, -4 },
            { -715, 10, -4 },
            { -3523, 10, -4 },
            { -4184, 10, -4 },
            { 2944, 10, -4 },
            { 2213, 10, -4 },
            { 3435, 10, -4 },
            { 6638, 10, -4 },
            { -23866, 10, -4 },
            { 17703, 10, -4 },
            { 14167, 10, -4 },
            { -2977, 10, -4 },
            { -16945, 10, -4 },
            { -21185, 10, -4 },
            { 8512, 10, -4 },
            { 20766, 10, -4 },
            { -17378, 10, -4 },
            { -1036, 10, -3 },
            { 24236, 10, -4 },
            { 14259, 10, -4 },
            { -6314, 10, -4 },
            { -3824, 10, -4 },
            { 6262, 10, -4 },
            { -5097, 10, -4 },
            { 642, 10, -3 },
            { -4913, 10, -4 },
            { 3567, 10, -4 },
            { -1419, 10, -4 },
            { -15006, 10, -4 },
            { 5101, 10, -4 },
            { -1254, 10, -4 },
            { 1377, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00368C3200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 890225, 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 { 68374, 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 17632574972011819189",
                "10050765 1 18048031879023624779",
                "10299344 5 18334860515426045167",
                "10595046 47 18334295331688605944",
                "11135926 11 18261103055427804319",
                "11315181 36 18412265039448549385",
                "11524674 6 16702301265574948663",
                "11719270 70 18409728443746814618",
                "11724838 91 17967813860577930500",
                "11963148 33 18409724054158915143",
                "11991303 11 15140972784884738403",
                "12166972 35 18410577305225319200",
                "12236239 1 18408604746962392445",
                "12516196 113 18410292510180476469",
                "13533116 47 16515960368763767848",
                "13685833 64 18342458149094873593",
                "13692114 37 18113894979544864378",
                "13835254 42 18114458951974866900",
                "14068700 675 18335143094062496205",
                "14251764 18 18333450958546118159",
                "14849402 71 18339924942945820760",
                "14856354 85 18336270124093896111",
                "14933364 13 18202282502433239992",
                "15131766 46 14275173418167240534",
                "15142383 8 12175905450482309698",
                "15183329 4 17748829613550592458",
                "15352257 5 18272090487259914103",
                "15419008 47 17275100622245464681",
                "15419008 91 18270381841864293041",
                "15510794 2 17775287153671275734",
                "15716309 27 18343863320987186655",
                "1577012 14 18113623369495530484",
                "18335252 98 18343866632607392934",
                "18608769 82 18342737438429239163",
                "18681886 176 18412259566789756833",
                "20105231 36 18202010944926952023",
                "21130935 74 18341331097952634354",
                "21150785 3 18113340829778023252",
                "21267235 1 18409735080066625879",
                "21521721 280 16271922744639306442",
                "22149856 69 18270971149888669568",
                "22956985 138 17681823009208581370",
                "23035841 295 18410855456265854123",
                "23081809 10 18114184111967487208",
                "23522609 53 18118432611812787556",
                "23559900 14 18270110340471011249",
                "23569917 315 18260268508606572818",
                "23569943 247 17974851670951363546",
                "24771293 8 18198609120881550400",
                "3178227 256 17060340742590241507",
                "335352 9 18410852163112628341",
                "3383291 50 18261675978248172115",
                "34797466 226 17632863044744261148",
                "397830 11 16700878561404618875",
                "4073 2 18187931711127888994",
                "4325135 7 18333453140125689359",
                "4340502 62 16272208579181701684",
                "44317340 157 17346592011129596136",
                "4461854 278 18129673023128017575",
                "5283156 175 18259984864496108327",
                "5758199 1 18333734615392667307",
                "5969126 39 16805316679045177117",
                "59755656 520 17022619806246607051",
                "6441014 3 16832924058652023846",
                "9831232 110 18197784293734248790",
                "9996256 80 18409728443566751993",
                "999808 66 18114754810843913827"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 57397, 10, -2 },
                { 2569, 10, -2 },
                { 186, 10, -2 },
                { 101, 10, -2 },
                { 201, 10, -1 },
                { 5, 10, -2 },
                { -4, 10, -2 },
                { 512, 10, -2 },
                { 138, 10, -2 },
                { 14, 10, -1 },
                { 0, 10, 0 },
                { -172, 10, -2 },
                { 1, 10, -2 },
                { -4, 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 { 1271749, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3104, 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,
            4,
            2,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "26",
        "1 -0.37",
        "17 -0.14",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 -0.15",
        "21 -0.15",
        "22 0.12",
        "23 0.62",
        "24 0.03",
        "25 0.62",
        "26 0.3",
        "27 0.02",
        "28 0.65",
        "29 0.23",
        "3 -0.57",
        "4 -0.55",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.37",
        "5 -0.42",
        "52 0.15",
        "6 -0.62",
        "7 0.14"
      }
    },
    {
      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 { 58, 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 {
        "11",
        "1 2 acceptor",
        "1 24 anion",
        "1 3 acceptor",
        "1 4 donor",
        "5 1 5 26 28 29 rings",
        "6 17 18 19 20 21 22 rings",
        "6 5 6 24 25 27 28 rings",
        "6 7 8 10 11 13 15 rings",
        "6 7 8 9 11 12 14 rings",
        "6 7 9 10 12 13 16 rings",
        "6 8 9 10 14 15 16 rings"
      }
    }
  },
  count {
    heavy-atom 29,
    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 2
  }
}