PC-Compound ::= {
  id {
    id cid 4826507
  },
  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
    },
    element {
      s,
      f,
      f,
      o,
      n,
      n,
      n,
      n,
      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,
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      21,
      22,
      22,
      23,
      23,
      24,
      25,
      25
    },
    aid2 {
      12,
      15,
      24,
      26,
      18,
      9,
      11,
      12,
      7,
      11,
      12,
      20,
      21,
      10,
      27,
      28,
      14,
      29,
      30,
      13,
      16,
      17,
      31,
      32,
      33,
      18,
      34,
      35,
      20,
      36,
      21,
      37,
      19,
      22,
      23,
      38,
      39,
      24,
      40,
      25,
      41,
      26,
      26,
      42
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { -1856, 10, -4 },
            { -55859, 10, -4 },
            { -79037, 10, -4 },
            { -29245, 10, -4 },
            { 23584, 10, -4 },
            { 20574, 10, -4 },
            { 8198, 10, -4 },
            { 71663, 10, -4 },
            { 30109, 10, -4 },
            { 3297, 10, -3 },
            { 29663, 10, -4 },
            { 10513, 10, -4 },
            { 43961, 10, -4 },
            { 39722, 10, -4 },
            { -1679, 10, -3 },
            { 50634, 10, -4 },
            { 51114, 10, -4 },
            { -29739, 10, -4 },
            { -42581, 10, -4 },
            { 6437, 10, -3 },
            { 64828, 10, -4 },
            { -4307, 10, -3 },
            { -54407, 10, -4 },
            { -55386, 10, -4 },
            { -66722, 10, -4 },
            { -67212, 10, -4 },
            { 39403, 10, -4 },
            { 2383, 10, -3 },
            { 39376, 10, -4 },
            { 23644, 10, -4 },
            { 49282, 10, -4 },
            { 4167, 10, -3 },
            { 33388, 10, -4 },
            { -16818, 10, -4 },
            { -16499, 10, -4 },
            { 45391, 10, -4 },
            { 46254, 10, -4 },
            { 70049, 10, -4 },
            { 70868, 10, -4 },
            { -34147, 10, -4 },
            { -54302, 10, -4 },
            { -75933, 10, -4 }
          },
          y {
            { 14503, 10, -4 },
            { -27472, 10, -4 },
            { -13101, 10, -4 },
            { 2492, 10, -3 },
            { 4817, 10, -4 },
            { -1657, 10, -3 },
            { -10495, 10, -4 },
            { -12852, 10, -4 },
            { 17532, 10, -4 },
            { 2484, 10, -3 },
            { -7232, 10, -4 },
            { 2014, 10, -4 },
            { -9166, 10, -4 },
            { 38227, 10, -4 },
            { 4419, 10, -4 },
            { -12005, 10, -4 },
            { -8165, 10, -4 },
            { 1262, 10, -3 },
            { 5926, 10, -4 },
            { -13745, 10, -4 },
            { -10076, 10, -4 },
            { -7834, 10, -4 },
            { 13259, 10, -4 },
            { -14263, 10, -4 },
            { 683, 10, -3 },
            { -693, 10, -3 },
            { 15754, 10, -4 },
            { 23608, 10, -4 },
            { 1876, 10, -3 },
            { 26507, 10, -4 },
            { 36893, 10, -4 },
            { 43315, 10, -4 },
            { 44739, 10, -4 },
            { -3162, 10, -4 },
            { -292, 10, -4 },
            { -12853, 10, -4 },
            { -5982, 10, -4 },
            { -15973, 10, -4 },
            { -9406, 10, -4 },
            { -13955, 10, -4 },
            { 23987, 10, -4 },
            { 12533, 10, -4 }
          },
          z {
            { -3384, 10, -4 },
            { 4392, 10, -4 },
            { 2486, 10, -4 },
            { -4653, 10, -4 },
            { -2287, 10, -4 },
            { 1219, 10, -4 },
            { 468, 10, -4 },
            { -391, 10, -4 },
            { -4465, 10, -4 },
            { 8635, 10, -4 },
            { -458, 10, -4 },
            { -1591, 10, -4 },
            { -427, 10, -4 },
            { 6147, 10, -4 },
            { -1491, 10, -4 },
            { -12288, 10, -4 },
            { 11451, 10, -4 },
            { -2583, 10, -4 },
            { -1255, 10, -4 },
            { -11739, 10, -4 },
            { 10938, 10, -4 },
            { 975, 10, -4 },
            { -2226, 10, -4 },
            { 2235, 10, -4 },
            { -97, 10, -3 },
            { 1263, 10, -4 },
            { -9986, 10, -4 },
            { -11067, 10, -4 },
            { 15112, 10, -4 },
            { 14155, 10, -4 },
            { 984, 10, -4 },
            { 15639, 10, -4 },
            { 39, 10, -4 },
            { -9388, 10, -4 },
            { 8385, 10, -4 },
            { -21752, 10, -4 },
            { 20905, 10, -4 },
            { -20712, 10, -4 },
            { 19926, 10, -4 },
            { 1802, 10, -4 },
            { -3961, 10, -4 },
            { -1724, 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 "0049A58B00000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 548627, 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 { 43175, 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 18201147811335043026",
                "10050765 1 18195526119977696150",
                "10299344 5 17822014185537559015",
                "10835480 77 18409439315929816429",
                "11135609 99 18411139164409612606",
                "11315181 36 18411984642250128153",
                "11524674 6 17489585658812026999",
                "11646440 116 17704349953423590144",
                "11719270 70 18342174445094050678",
                "12166972 35 17675929802164399733",
                "12516196 113 18271805696383464193",
                "12616971 3 17846489361648252429",
                "13673619 4 18409168809935225325",
                "13782708 43 18334574641927952738",
                "14068700 675 18040438771644269845",
                "14170010 4 18273491278602018432",
                "14849402 71 18411701032606781672",
                "14955137 171 18131349670858527252",
                "15183329 4 17968098607644793067",
                "15419008 91 18338778053491513348",
                "15880784 105 18341336673463321073",
                "17844677 252 18412832378363006169",
                "18222031 100 17167860876405669501",
                "18681886 176 18342171159601707738",
                "20028762 73 18342176665613345654",
                "21033648 29 17058345022028455568",
                "21049683 271 18408889543025814668",
                "21150785 3 16732707151191286630",
                "21267235 1 18411423890523175997",
                "21623969 137 17417815006558225622",
                "21792934 111 18201432572199514889",
                "23035841 295 18261114058817005183",
                "23522609 53 17825699705670362580",
                "23559900 14 18335980947745003217",
                "23569914 152 12400181568599535186",
                "239999 70 18343586235224531094",
                "3004659 81 18187082858307559137",
                "3178227 256 18343303660868269090",
                "3411729 13 18337385072156153616",
                "350125 39 18409729564906923620",
                "397830 11 17916572267273040402",
                "4073 2 18041003981034974419",
                "5104073 3 18411421734966980857",
                "59682541 35 18201990029036879738",
                "59755656 215 18335986380509568846",
                "7495541 125 18335138679146656828"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 49858, 10, -2 },
                { 2172, 10, -2 },
                { 286, 10, -2 },
                { 9, 10, -1 },
                { 1595, 10, -2 },
                { 231, 10, -2 },
                { 1, 10, -2 },
                { -1061, 10, -2 },
                { -124, 10, -2 },
                { -175, 10, -2 },
                { -4, 10, -1 },
                { -131, 10, -2 },
                { -9, 10, -2 },
                { 145, 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 { 1059373, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2819, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            2,
            218,
            136,
            210,
            236,
            198,
            20,
            332,
            464,
            29,
            377,
            542,
            53,
            72,
            282,
            403,
            216,
            7,
            370,
            178,
            56,
            361,
            189,
            450,
            156,
            299,
            1,
            552,
            212,
            35,
            119,
            288,
            79,
            55,
            335,
            520,
            528,
            391,
            510,
            109,
            120,
            492,
            39,
            59,
            23,
            230,
            239,
            64,
            122,
            200,
            387,
            204,
            444,
            155,
            285,
            93,
            115,
            22,
            362,
            185,
            89,
            76,
            275,
            468,
            180,
            177,
            123,
            437,
            81,
            539,
            62,
            98,
            303,
            433,
            63,
            68,
            202,
            481,
            577,
            581,
            298,
            6,
            125,
            30,
            5,
            324,
            80,
            558,
            270,
            505,
            190,
            13,
            47,
            4,
            94,
            168,
            271,
            186,
            121,
            77,
            19,
            407,
            181,
            132,
            169,
            111,
            251,
            3,
            486,
            237,
            347,
            209,
            388,
            11,
            54,
            46,
            301,
            105,
            265,
            137,
            83,
            31,
            342,
            74,
            48,
            9,
            327,
            112,
            102,
            44,
            41,
            191,
            114,
            15,
            104,
            184,
            292,
            38,
            151,
            25,
            176,
            50,
            173,
            97,
            92
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "31",
        "1 -0.29",
        "11 0.13",
        "12 0.24",
        "13 0.05",
        "15 0.29",
        "16 -0.15",
        "17 -0.15",
        "18 0.42",
        "19 0.09",
        "2 -0.19",
        "20 0.16",
        "21 0.16",
        "22 -0.15",
        "23 -0.15",
        "24 0.19",
        "25 -0.15",
        "26 0.19",
        "3 -0.19",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.57",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "5 0.05",
        "6 -0.34",
        "7 -0.34",
        "8 -0.62",
        "9 0.26"
      }
    },
    {
      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 { 7, 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 {
        "8",
        "1 14 hydrophobe",
        "1 4 acceptor",
        "1 8 acceptor",
        "3 5 6 11 cation",
        "3 5 7 12 cation",
        "5 5 6 7 11 12 rings",
        "6 19 22 23 24 25 26 rings",
        "6 8 13 16 17 20 21 rings"
      }
    }
  },
  count {
    heavy-atom 26,
    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
  }
}