PC-Compound ::= {
  id {
    id cid 1422301
  },
  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,
      o,
      o,
      o,
      o,
      n,
      n,
      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
    },
    charge {
      {
        aid 3,
        value -1
      },
      {
        aid 5,
        value -1
      },
      {
        aid 7,
        value 1
      },
      {
        aid 8,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      22,
      22,
      24,
      25,
      25,
      26,
      26,
      27
    },
    aid2 {
      12,
      23,
      23,
      7,
      7,
      8,
      8,
      15,
      20,
      10,
      13,
      14,
      21,
      22,
      15,
      18,
      23,
      16,
      17,
      16,
      28,
      17,
      29,
      19,
      30,
      31,
      24,
      32,
      20,
      33,
      24,
      25,
      34,
      26,
      35,
      36,
      27,
      37,
      27,
      38,
      39
    },
    order {
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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 {
            { 3488, 10, -4 },
            { 5361, 10, -4 },
            { 33915, 10, -4 },
            { 1433, 10, -3 },
            { 71967, 10, -4 },
            { 73298, 10, -4 },
            { 2669, 10, -3 },
            { 66634, 10, -4 },
            { -37782, 10, -4 },
            { -52171, 10, -4 },
            { 25185, 10, -4 },
            { -10045, 10, -4 },
            { -30457, 10, -4 },
            { -31247, 10, -4 },
            { 32726, 10, -4 },
            { -16586, 10, -4 },
            { -17377, 10, -4 },
            { 31276, 10, -4 },
            { 46482, 10, -4 },
            { 52632, 10, -4 },
            { -57891, 10, -4 },
            { -60322, 10, -4 },
            { 1073, 10, -3 },
            { 45029, 10, -4 },
            { -71761, 10, -4 },
            { -74193, 10, -4 },
            { -79911, 10, -4 },
            { -35398, 10, -4 },
            { -36811, 10, -4 },
            { -10986, 10, -4 },
            { -12342, 10, -4 },
            { 25447, 10, -4 },
            { 52447, 10, -4 },
            { -51683, 10, -4 },
            { -5603, 10, -3 },
            { 4948, 10, -3 },
            { -76216, 10, -4 },
            { -80542, 10, -4 },
            { -90711, 10, -4 }
          },
          y {
            { -3767, 10, -4 },
            { -1128, 10, -4 },
            { 30984, 10, -4 },
            { 21951, 10, -4 },
            { -17937, 10, -4 },
            { 3815, 10, -4 },
            { 20992, 10, -4 },
            { -6586, 10, -4 },
            { -1935, 10, -4 },
            { -1296, 10, -4 },
            { -3321, 10, -4 },
            { -3167, 10, -4 },
            { 9747, 10, -4 },
            { -14234, 10, -4 },
            { 8115, 10, -4 },
            { 9131, 10, -4 },
            { -1485, 10, -3 },
            { -1583, 10, -3 },
            { 7034, 10, -4 },
            { -5478, 10, -4 },
            { 386, 10, -4 },
            { -2354, 10, -4 },
            { -2584, 10, -4 },
            { -16909, 10, -4 },
            { 1005, 10, -4 },
            { -1732, 10, -4 },
            { -53, 10, -4 },
            { 19414, 10, -4 },
            { -23436, 10, -4 },
            { 18279, 10, -4 },
            { -24462, 10, -4 },
            { -24801, 10, -4 },
            { 15922, 10, -4 },
            { 1229, 10, -4 },
            { -3666, 10, -4 },
            { -26818, 10, -4 },
            { 2313, 10, -4 },
            { -2557, 10, -4 },
            { 431, 10, -4 }
          },
          z {
            { -6201, 10, -4 },
            { 1679, 10, -3 },
            { -153, 10, -3 },
            { 2553, 10, -4 },
            { -211, 10, -3 },
            { -4749, 10, -4 },
            { 71, 10, -3 },
            { -2539, 10, -4 },
            { -2222, 10, -4 },
            { -832, 10, -4 },
            { 3631, 10, -4 },
            { -4896, 10, -4 },
            { -4304, 10, -4 },
            { -1476, 10, -4 },
            { 1174, 10, -4 },
            { -5642, 10, -4 },
            { -2813, 10, -4 },
            { 4056, 10, -4 },
            { -879, 10, -4 },
            { -465, 10, -4 },
            { 1178, 10, -3 },
            { -12101, 10, -4 },
            { 5849, 10, -4 },
            { 2003, 10, -4 },
            { 13121, 10, -4 },
            { -10758, 10, -4 },
            { 1853, 10, -4 },
            { -4926, 10, -4 },
            { 144, 10, -4 },
            { -7337, 10, -4 },
            { -2225, 10, -4 },
            { 5973, 10, -4 },
            { -2803, 10, -4 },
            { 20669, 10, -4 },
            { -22007, 10, -4 },
            { 24, 10, -2 },
            { 2294, 10, -3 },
            { -19532, 10, -4 },
            { 2897, 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 "0015B3DD00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1087961, 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 { 50915, 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 {
                "10299344 5 18131350804339613631",
                "10319688 140 18116428133680920026",
                "11045977 3 17967536813511886401",
                "11315181 36 18060418037141846555",
                "11719270 70 9655577401166949036",
                "12166972 35 18060416919411483960",
                "12236239 1 17775566459198748273",
                "12592606 108 18273213110148895071",
                "12730499 353 17894631452653406706",
                "13685833 64 18408323272286310158",
                "14170010 4 18408884058030180728",
                "14251764 18 18060700589100138231",
                "14251764 46 17561081402550228014",
                "14341114 176 18408324397283106501",
                "14856354 85 17346596405392485759",
                "14933364 13 18187365428738151301",
                "15183329 4 18413105052619021739",
                "15238133 3 17060345119483695913",
                "15361156 5 18115031917063463039",
                "15419008 47 17603578621832701101",
                "15849732 13 14405181772624978921",
                "16120349 18 18059847411823593224",
                "17844677 252 18408886209798331197",
                "18608769 82 17603591858668471859",
                "19489759 90 15769775758939035083",
                "20105231 36 18186811265977413179",
                "21033648 29 17968919969191512701",
                "21150785 3 14707213214486295703",
                "21267235 1 18409732841666160068",
                "21315759 40 17704070699034745863",
                "21792961 116 18187080599619173502",
                "221357 26 18334572430431576916",
                "22956985 138 14130992073760370648",
                "23522609 53 17916044489398156561",
                "23559900 14 18337385049498960473",
                "23569917 315 18130790101161407303",
                "249057 3 18410293635799368942",
                "3004659 81 18272365382203880394",
                "3178227 256 18333736809978725722",
                "335352 9 18412262856608105182",
                "350125 39 18409446964495904485",
                "3545911 37 18333729121786545606",
                "4073 2 18041000708053883362",
                "46194498 28 17676207970691064556",
                "5104073 3 18266171910735731907",
                "59755656 215 18113334184978728606",
                "59755656 520 18201995543691043879"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 51047, 10, -2 },
                { 2184, 10, -2 },
                { 179, 10, -2 },
                { 99, 10, -2 },
                { 908, 10, -2 },
                { 93, 10, -2 },
                { -17, 10, -2 },
                { -312, 10, -2 },
                { 85, 10, -2 },
                { -301, 10, -2 },
                { 3, 10, -2 },
                { 14, 10, -1 },
                { -3, 10, -2 },
                { -2, 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 { 112802, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2727, 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 "2012.02.08"
          },
          value ivec {
            1,
            20,
            14,
            8,
            17,
            10,
            21,
            16,
            11,
            6,
            7,
            15,
            18,
            19,
            13,
            12,
            5,
            9,
            2,
            3,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "37",
        "1 -0.23",
        "11 0.09",
        "12 0.08",
        "13 -0.15",
        "14 -0.15",
        "15 0.13",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 0.13",
        "21 -0.15",
        "22 -0.15",
        "23 0.63",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.52",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.52",
        "5 -0.52",
        "6 -0.52",
        "7 0.91",
        "8 0.91"
      }
    },
    {
      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 { 6, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "10",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 anion",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 5 anion",
        "1 6 acceptor",
        "6 10 21 22 25 26 27 rings",
        "6 11 15 18 19 20 24 rings",
        "6 9 12 13 14 16 17 rings"
      }
    }
  },
  count {
    heavy-atom 27,
    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 1
  }
}