PC-Compound ::= {
  id {
    id cid 4134384
  },
  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,
      55,
      56
    },
    element {
      br,
      s,
      p,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      28,
      29,
      30,
      30,
      31,
      31,
      32,
      33,
      33,
      33
    },
    aid2 {
      23,
      5,
      6,
      7,
      18,
      4,
      8,
      9,
      10,
      8,
      35,
      11,
      34,
      12,
      14,
      13,
      15,
      16,
      17,
      19,
      36,
      20,
      37,
      21,
      38,
      22,
      39,
      23,
      40,
      24,
      41,
      25,
      26,
      27,
      42,
      28,
      43,
      27,
      44,
      28,
      45,
      29,
      29,
      46,
      30,
      47,
      31,
      48,
      49,
      50,
      51,
      32,
      52,
      32,
      53,
      33,
      54,
      55,
      56
    },
    order {
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 3,
      top 7,
      bottom 11,
      below 34,
      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,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      conformers {
        {
          x {
            { -23001, 10, -4 },
            { -10164, 10, -4 },
            { 1919, 10, -3 },
            { 18511, 10, -4 },
            { -4195, 10, -4 },
            { -12966, 10, -4 },
            { -949, 10, -4 },
            { 2114, 10, -4 },
            { 29943, 10, -4 },
            { 24629, 10, -4 },
            { -8118, 10, -4 },
            { 41438, 10, -4 },
            { 24708, 10, -4 },
            { 26634, 10, -4 },
            { 28709, 10, -4 },
            { -10334, 10, -4 },
            { -15031, 10, -4 },
            { -25451, 10, -4 },
            { 49839, 10, -4 },
            { 28965, 10, -4 },
            { 35035, 10, -4 },
            { 32967, 10, -4 },
            { -19766, 10, -4 },
            { -24463, 10, -4 },
            { -27195, 10, -4 },
            { -35421, 10, -4 },
            { 46638, 10, -4 },
            { 33095, 10, -4 },
            { -2683, 10, -3 },
            { -39272, 10, -4 },
            { -47498, 10, -4 },
            { -49424, 10, -4 },
            { -62336, 10, -4 },
            { 2452, 10, -4 },
            { 349, 10, -4 },
            { 43992, 10, -4 },
            { 21487, 10, -4 },
            { 18011, 10, -4 },
            { 28657, 10, -4 },
            { -4905, 10, -4 },
            { -13309, 10, -4 },
            { 58881, 10, -4 },
            { 29051, 10, -4 },
            { 32608, 10, -4 },
            { 36181, 10, -4 },
            { -29945, 10, -4 },
            { -19409, 10, -4 },
            { -3409, 10, -3 },
            { 53195, 10, -4 },
            { 36405, 10, -4 },
            { -34215, 10, -4 },
            { -40651, 10, -4 },
            { -55326, 10, -4 },
            { -66974, 10, -4 },
            { -60809, 10, -4 },
            { -69279, 10, -4 }
          },
          y {
            { -43013, 10, -4 },
            { 27247, 10, -4 },
            { -1104, 10, -4 },
            { -2358, 10, -4 },
            { 29102, 10, -4 },
            { 38716, 10, -4 },
            { 1598, 10, -3 },
            { 2512, 10, -4 },
            { 12104, 10, -4 },
            { -1606, 10, -3 },
            { -7964, 10, -4 },
            { 14851, 10, -4 },
            { -16719, 10, -4 },
            { 19417, 10, -4 },
            { -26832, 10, -4 },
            { -18662, 10, -4 },
            { -6605, 10, -4 },
            { 18655, 10, -4 },
            { 25178, 10, -4 },
            { -28423, 10, -4 },
            { 29744, 10, -4 },
            { -38538, 10, -4 },
            { -28311, 10, -4 },
            { -16255, 10, -4 },
            { 10636, 10, -4 },
            { 20108, 10, -4 },
            { 32625, 10, -4 },
            { -39334, 10, -4 },
            { -27108, 10, -4 },
            { 3869, 10, -4 },
            { 1334, 10, -3 },
            { 522, 10, -3 },
            { -2019, 10, -4 },
            { 3154, 10, -4 },
            { 17317, 10, -4 },
            { 9063, 10, -4 },
            { -8317, 10, -4 },
            { 17047, 10, -4 },
            { -26324, 10, -4 },
            { -1951, 10, -3 },
            { 1619, 10, -4 },
            { 2741, 10, -3 },
            { -29047, 10, -4 },
            { 3546, 10, -3 },
            { -47033, 10, -4 },
            { -15334, 10, -4 },
            { 9434, 10, -4 },
            { 26307, 10, -4 },
            { 40645, 10, -4 },
            { -48451, 10, -4 },
            { -34537, 10, -4 },
            { -2433, 10, -4 },
            { 14465, 10, -4 },
            { -433, 10, -3 },
            { -11551, 10, -4 },
            { 409, 10, -3 }
          },
          z {
            { 10266, 10, -4 },
            { 1102, 10, -4 },
            { -8267, 10, -4 },
            { -23348, 10, -4 },
            { 1419, 10, -3 },
            { -7322, 10, -4 },
            { -7725, 10, -4 },
            { -2292, 10, -4 },
            { -2949, 10, -4 },
            { -233, 10, -4 },
            { -6126, 10, -4 },
            { -10187, 10, -4 },
            { 13619, 10, -4 },
            { 835, 10, -3 },
            { -7952, 10, -4 },
            { 2368, 10, -4 },
            { -18035, 10, -4 },
            { 3255, 10, -4 },
            { -6023, 10, -4 },
            { 19897, 10, -4 },
            { 12515, 10, -4 },
            { -1674, 10, -4 },
            { -1162, 10, -4 },
            { -21566, 10, -4 },
            { 14405, 10, -4 },
            { -6241, 10, -4 },
            { 5329, 10, -4 },
            { 12251, 10, -4 },
            { -1313, 10, -3 },
            { 16113, 10, -4 },
            { -4534, 10, -4 },
            { 6643, 10, -4 },
            { 8462, 10, -4 },
            { 8632, 10, -4 },
            { -17825, 10, -4 },
            { -19008, 10, -4 },
            { 19678, 10, -4 },
            { 14421, 10, -4 },
            { -18792, 10, -4 },
            { 11737, 10, -4 },
            { -24899, 10, -4 },
            { -11609, 10, -4 },
            { 30739, 10, -4 },
            { 21427, 10, -4 },
            { -7628, 10, -4 },
            { -30896, 10, -4 },
            { 21875, 10, -4 },
            { -15052, 10, -4 },
            { 8591, 10, -4 },
            { 17139, 10, -4 },
            { -1603, 10, -3 },
            { 24858, 10, -4 },
            { -11989, 10, -4 },
            { -1188, 10, -4 },
            { 13639, 10, -4 },
            { 14316, 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 "003F15F000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 617779, 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 { 4569, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10006869 2 18342460305627521965",
                "10190108 129 18049174555321159267",
                "1100329 8 18267295431088390407",
                "12930653 34 18265899249021635302",
                "13140716 1 18408318886824761219",
                "13583140 156 18337122227865961827",
                "14178342 30 18117564143771075294",
                "14790565 3 18050290567791552660",
                "14955137 171 17977664212830589250",
                "17980427 23 18056166173805703242",
                "19319366 153 18338523031565856356",
                "20600515 1 17480580448189991900",
                "21033648 29 17268036092427407170",
                "21421861 104 18408881815745840722",
                "21796203 349 17834146085580981010",
                "23559900 14 18046337540069043537",
                "25222932 49 18341056336600326175",
                "283562 15 17980473782676661070",
                "34934 24 18341900739686252381",
                "460360 51 18263063462562371743",
                "469060 322 17823973644523759789",
                "59554788 62 18114733923431529317"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 67018, 10, -2 },
                { 1007, 10, -2 },
                { 58, 10, -1 },
                { 175, 10, -2 },
                { 319, 10, -2 },
                { 312, 10, -2 },
                { -21, 10, -2 },
                { -39, 10, -1 },
                { 18, 10, -1 },
                { -377, 10, -2 },
                { 149, 10, -2 },
                { 15, 10, -2 },
                { 6, 10, -1 },
                { -77, 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 { 1407923, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3827, 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 {
            1,
            22,
            25,
            48,
            39,
            5,
            8,
            38,
            41,
            34,
            51,
            16,
            20,
            3,
            37,
            4,
            40,
            46,
            27,
            42,
            36,
            19,
            43,
            31,
            35,
            17,
            49,
            23,
            29,
            15,
            18,
            7,
            45,
            50,
            24,
            6,
            9,
            28,
            21,
            26,
            14,
            11,
            32,
            30,
            52,
            12,
            13,
            10,
            44,
            33,
            47,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "52",
        "1 -0.11",
        "10 -0.14",
        "11 -0.14",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 -0.01",
        "19 -0.15",
        "2 1.45",
        "20 -0.15",
        "21 -0.15",
        "22 -0.15",
        "23 0.11",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 0.98",
        "30 -0.15",
        "31 -0.15",
        "32 -0.14",
        "33 0.14",
        "35 0.42",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.7",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.65",
        "50 0.15",
        "51 0.15",
        "52 0.15",
        "53 0.15",
        "6 -0.65",
        "7 -0.91",
        "8 0.5",
        "9 -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 { 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 {
        "9",
        "1 1 hydrophobe",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 donor",
        "6 10 13 15 20 22 28 rings",
        "6 11 16 17 23 24 29 rings",
        "6 18 25 26 30 31 32 rings",
        "6 9 12 14 19 21 27 rings"
      }
    }
  },
  count {
    heavy-atom 33,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}