PC-Compound ::= {
  id {
    id cid 644
  },
  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 {
      p,
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      7,
      9,
      10,
      11,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      24,
      25
    },
    aid2 {
      5,
      6,
      7,
      8,
      6,
      10,
      11,
      12,
      18,
      20,
      19,
      35,
      22,
      40,
      26,
      41,
      42,
      18,
      23,
      24,
      23,
      27,
      37,
      24,
      25,
      26,
      27,
      27,
      38,
      39,
      21,
      28,
      20,
      21,
      29,
      22,
      30,
      31,
      32,
      33,
      34,
      25,
      36,
      26
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 18,
      above 3,
      top 13,
      bottom 21,
      below 28,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 4,
      top 20,
      bottom 21,
      below 29,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 20,
      above 3,
      top 19,
      bottom 22,
      below 30,
      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,
        39,
        40,
        41,
        42
      },
      conformers {
        {
          x {
            { 34342, 10, -4 },
            { 57998, 10, -4 },
            { 3002, 10, -4 },
            { -4692, 10, -4 },
            { 30994, 10, -4 },
            { 4323, 10, -3 },
            { 20279, 10, -4 },
            { 40731, 10, -4 },
            { -63883, 10, -4 },
            { 60982, 10, -4 },
            { 67597, 10, -4 },
            { 59437, 10, -4 },
            { -19952, 10, -4 },
            { -31126, 10, -4 },
            { -37689, 10, -4 },
            { -54405, 10, -4 },
            { -43624, 10, -4 },
            { -6208, 10, -4 },
            { 4353, 10, -4 },
            { 116, 10, -2 },
            { -3633, 10, -4 },
            { 24943, 10, -4 },
            { -30506, 10, -4 },
            { -24842, 10, -4 },
            { -41222, 10, -4 },
            { -54133, 10, -4 },
            { -43571, 10, -4 },
            { -4331, 10, -4 },
            { 11009, 10, -4 },
            { 13027, 10, -4 },
            { -12801, 10, -4 },
            { 2566, 10, -4 },
            { 31697, 10, -4 },
            { 23638, 10, -4 },
            { 602, 10, -4 },
            { -18632, 10, -4 },
            { -23192, 10, -4 },
            { -52075, 10, -4 },
            { -35238, 10, -4 },
            { 1353, 10, -3 },
            { 69154, 10, -4 },
            { 77158, 10, -4 }
          },
          y {
            { 6428, 10, -4 },
            { 7527, 10, -4 },
            { -965, 10, -3 },
            { -33588, 10, -4 },
            { -8966, 10, -4 },
            { 11737, 10, -4 },
            { 14191, 10, -4 },
            { 8428, 10, -4 },
            { -1238, 10, -4 },
            { 18098, 10, -4 },
            { 12505, 10, -4 },
            { -6916, 10, -4 },
            { -5604, 10, -4 },
            { 14303, 10, -4 },
            { -14766, 10, -4 },
            { 15779, 10, -4 },
            { 32435, 10, -4 },
            { -3996, 10, -4 },
            { -22902, 10, -4 },
            { -18996, 10, -4 },
            { -10536, 10, -4 },
            { -12124, 10, -4 },
            { 269, 10, -3 },
            { -16102, 10, -4 },
            { -2944, 10, -4 },
            { 3637, 10, -4 },
            { 2057, 10, -3 },
            { 6789, 10, -4 },
            { -26077, 10, -4 },
            { -27488, 10, -4 },
            { -12626, 10, -4 },
            { -3792, 10, -4 },
            { -18816, 10, -4 },
            { -3038, 10, -4 },
            { -41285, 10, -4 },
            { -24398, 10, -4 },
            { 18509, 10, -4 },
            { 37978, 10, -4 },
            { 36016, 10, -4 },
            { 13612, 10, -4 },
            { 17077, 10, -4 },
            { 10342, 10, -4 }
          },
          z {
            { -12432, 10, -4 },
            { 5021, 10, -4 },
            { -5725, 10, -4 },
            { 11224, 10, -4 },
            { -8755, 10, -4 },
            { -15, 10, -4 },
            { -10509, 10, -4 },
            { -25869, 10, -4 },
            { -10929, 10, -4 },
            { 16876, 10, -4 },
            { -6992, 10, -4 },
            { 8815, 10, -4 },
            { -1074, 10, -4 },
            { 7338, 10, -4 },
            { -11394, 10, -4 },
            { 1632, 10, -4 },
            { 14355, 10, -4 },
            { 3746, 10, -4 },
            { 13841, 10, -4 },
            { 105, 10, -3 },
            { 17295, 10, -4 },
            { 3676, 10, -4 },
            { 772, 10, -4 },
            { -8557, 10, -4 },
            { -552, 10, -3 },
            { -534, 10, -3 },
            { 7467, 10, -4 },
            { 4188, 10, -4 },
            { 21922, 10, -4 },
            { -5724, 10, -4 },
            { 22901, 10, -4 },
            { 23325, 10, -4 },
            { 9094, 10, -4 },
            { 9647, 10, -4 },
            { 8524, 10, -4 },
            { -11652, 10, -4 },
            { 12064, 10, -4 },
            { 15193, 10, -4 },
            { 18791, 10, -4 },
            { -17604, 10, -4 },
            { 22205, 10, -4 },
            { -6639, 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 "0000028400000064"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 98325, 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 { 86565, 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 13190341262072951941",
                "10692045 39 18261103025283860666",
                "10906281 52 18260844708685854908",
                "11315621 136 11382955277811623485",
                "12236239 1 18410851028065161039",
                "12516196 113 11239997862710834950",
                "12633257 1 17603870043900265092",
                "13631057 29 18189333632363234155",
                "13914758 101 18202565047790600858",
                "14251764 30 10953725695878860024",
                "14251764 38 18198903806782011800",
                "14341114 176 12179846099839670246",
                "14739800 52 18271509936651346448",
                "15183329 4 18202845452861408672",
                "15238133 3 18260835925504452740",
                "15348495 7 14057011549896888716",
                "20511986 3 18338784637928838893",
                "21033650 10 18057911107105909424",
                "21315763 76 18187077356581275013",
                "21403212 168 17458611316392001098",
                "21424621 283 18411138026195397048",
                "21641784 216 14117531960346156626",
                "22950370 63 9079121068257980186",
                "23559900 14 17346305025809850409",
                "23569917 315 18186524310396086467",
                "2838139 119 18201995525983328776",
                "34797466 226 17131836485991281620",
                "4098825 35 16128110956973570073",
                "46194498 28 16558458785867289817",
                "474 4 18041002838615656879",
                "5104073 3 18187652349596614283",
                "5283173 99 18060140942478039664",
                "543368 44 18342737404138105017",
                "57724786 102 17023476342999721036",
                "633830 44 18261685770076890999",
                "9981440 41 18409732884590135458"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 47975, 10, -2 },
                { 1558, 10, -2 },
                { 268, 10, -2 },
                { 157, 10, -2 },
                { 914, 10, -2 },
                { 22, 10, -2 },
                { 18, 10, -2 },
                { -1056, 10, -2 },
                { 89, 10, -2 },
                { -129, 10, -2 },
                { -124, 10, -2 },
                { 1, 10, 0 },
                { -23, 10, -2 },
                { -162, 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 { 995159, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2757, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            100,
            137,
            203,
            29,
            430,
            141,
            463,
            76,
            181,
            174,
            425,
            128,
            363,
            246,
            63,
            60,
            1,
            62,
            64,
            274,
            81,
            497,
            25,
            490,
            192,
            58,
            31,
            283,
            418,
            442,
            15,
            164,
            183,
            129,
            434,
            188,
            130,
            361,
            180,
            22,
            197,
            33,
            61,
            117,
            87,
            11,
            4,
            185,
            108,
            392,
            133,
            105,
            501,
            2,
            39,
            300,
            45,
            19,
            193,
            80,
            288,
            153,
            72,
            450,
            345,
            195,
            239,
            421,
            6,
            484,
            35,
            493,
            96,
            461,
            312,
            468,
            307,
            5,
            212,
            364,
            53,
            162,
            84,
            165,
            3,
            55,
            139,
            353,
            206,
            405,
            371,
            46,
            221,
            92,
            474,
            14,
            90,
            37,
            386,
            227,
            298,
            451,
            13,
            21,
            261,
            505,
            456,
            293,
            424,
            196,
            179,
            399,
            28,
            444,
            318,
            50,
            313,
            148,
            24,
            228,
            23,
            88,
            154,
            395,
            42,
            147,
            481,
            40,
            56,
            7,
            224,
            219,
            412,
            462,
            68,
            143,
            368,
            370,
            149,
            170,
            57,
            411,
            204,
            341,
            93,
            236,
            398,
            173
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "34",
        "1 1.51",
        "10 -0.77",
        "11 -0.77",
        "12 -0.7",
        "13 0.05",
        "14 -0.53",
        "15 -0.57",
        "16 -0.66",
        "17 -0.85",
        "18 0.54",
        "19 0.28",
        "2 1.51",
        "20 0.28",
        "22 0.28",
        "23 -0.07",
        "24 0.04",
        "25 0.14",
        "26 0.87",
        "27 0.55",
        "3 -0.56",
        "35 0.4",
        "36 0.15",
        "37 0.4",
        "38 0.4",
        "39 0.4",
        "4 -0.68",
        "40 0.5",
        "41 0.5",
        "42 0.5",
        "5 -0.55",
        "6 -0.54",
        "7 -0.77",
        "8 -0.7",
        "9 -0.57"
      }
    },
    {
      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 "2012.05.21"
      },
      value slist {
        "17",
        "1 10 acceptor",
        "1 11 acceptor",
        "1 12 acceptor",
        "1 14 donor",
        "1 16 donor",
        "1 17 donor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 4 donor",
        "1 7 acceptor",
        "1 8 acceptor",
        "1 9 acceptor",
        "3 13 15 24 cation",
        "4 2 10 11 12 anion",
        "5 13 15 23 24 25 rings",
        "5 3 18 19 20 21 rings",
        "6 14 16 23 25 26 27 rings"
      }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 3,
    atom-chiral-def 0,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}