PC-Compound ::= {
  id {
    id cid 73719
  },
  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,
      57
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      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,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      24,
      24,
      26
    },
    aid2 {
      10,
      23,
      11,
      25,
      12,
      27,
      23,
      25,
      27,
      10,
      15,
      16,
      28,
      11,
      17,
      18,
      29,
      12,
      19,
      20,
      30,
      31,
      32,
      33,
      34,
      35,
      36,
      14,
      22,
      23,
      24,
      25,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      22,
      26,
      27,
      55,
      26,
      56,
      57
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
      double,
      single,
      single,
      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,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      conformers {
        {
          x {
            { 23, 10, -3 },
            { 34686, 10, -4 },
            { -34661, 10, -4 },
            { 17734, 10, -4 },
            { 33115, 10, -4 },
            { -31668, 10, -4 },
            { -6747, 10, -4 },
            { 54862, 10, -4 },
            { -55562, 10, -4 },
            { 3157, 10, -4 },
            { 48692, 10, -4 },
            { -48564, 10, -4 },
            { 4417, 10, -4 },
            { 13763, 10, -4 },
            { -3159, 10, -4 },
            { -21135, 10, -4 },
            { 48474, 10, -4 },
            { 69962, 10, -4 },
            { -50032, 10, -4 },
            { -70641, 10, -4 },
            { -12998, 10, -4 },
            { -9008, 10, -4 },
            { 8365, 10, -4 },
            { 9683, 10, -4 },
            { 27859, 10, -4 },
            { -3742, 10, -4 },
            { -27084, 10, -4 },
            { -6184, 10, -4 },
            { 52914, 10, -4 },
            { -53611, 10, -4 },
            { 13373, 10, -4 },
            { 2529, 10, -4 },
            { 53504, 10, -4 },
            { 50085, 10, -4 },
            { -52811, 10, -4 },
            { -49997, 10, -4 },
            { -10024, 10, -4 },
            { 6988, 10, -4 },
            { -3666, 10, -4 },
            { -2814, 10, -3 },
            { -22378, 10, -4 },
            { -24012, 10, -4 },
            { 5297, 10, -3 },
            { 49817, 10, -4 },
            { 37732, 10, -4 },
            { 74486, 10, -4 },
            { 74663, 10, -4 },
            { 72384, 10, -4 },
            { -54982, 10, -4 },
            { -51589, 10, -4 },
            { -39298, 10, -4 },
            { -75741, 10, -4 },
            { -74744, 10, -4 },
            { -73067, 10, -4 },
            { -16231, 10, -4 },
            { 16874, 10, -4 },
            { -673, 10, -3 }
          },
          y {
            { 18458, 10, -4 },
            { -9084, 10, -4 },
            { -11208, 10, -4 },
            { 12547, 10, -4 },
            { -12828, 10, -4 },
            { -33645, 10, -4 },
            { 41097, 10, -4 },
            { -318, 10, -3 },
            { 894, 10, -4 },
            { 32273, 10, -4 },
            { -649, 10, -3 },
            { -12657, 10, -4 },
            { -4275, 10, -4 },
            { -14624, 10, -4 },
            { 55844, 10, -4 },
            { 38566, 10, -4 },
            { 9301, 10, -4 },
            { -1318, 10, -4 },
            { 11055, 10, -4 },
            { -689, 10, -4 },
            { -19863, 10, -4 },
            { -6905, 10, -4 },
            { 9385, 10, -4 },
            { -27602, 10, -4 },
            { -122, 10, -2 },
            { -3023, 10, -3 },
            { -22621, 10, -4 },
            { 38528, 10, -4 },
            { -11546, 10, -4 },
            { 4822, 10, -4 },
            { 34349, 10, -4 },
            { 34286, 10, -4 },
            { -15414, 10, -4 },
            { 1881, 10, -4 },
            { -19739, 10, -4 },
            { -16659, 10, -4 },
            { 62199, 10, -4 },
            { 57818, 10, -4 },
            { 58879, 10, -4 },
            { 44832, 10, -4 },
            { 40816, 10, -4 },
            { 2813, 10, -3 },
            { 11581, 10, -4 },
            { 1803, 10, -3 },
            { 788, 10, -3 },
            { 745, 10, -4 },
            { -10359, 10, -4 },
            { 7014, 10, -4 },
            { 20753, 10, -4 },
            { 7702, 10, -4 },
            { 12619, 10, -4 },
            { 892, 10, -3 },
            { -7638, 10, -4 },
            { -453, 10, -3 },
            { 1193, 10, -4 },
            { -35748, 10, -4 },
            { -404, 10, -2 }
          },
          z {
            { 3345, 10, -4 },
            { -2617, 10, -4 },
            { -1362, 10, -4 },
            { 16935, 10, -4 },
            { 19954, 10, -4 },
            { -5046, 10, -4 },
            { -1921, 10, -4 },
            { -14745, 10, -4 },
            { -2582, 10, -4 },
            { 5728, 10, -4 },
            { -1127, 10, -4 },
            { -3943, 10, -4 },
            { 6424, 10, -4 },
            { 606, 10, -3 },
            { -22, 10, -3 },
            { 2631, 10, -4 },
            { -20872, 10, -4 },
            { -1344, 10, -3 },
            { -12598, 10, -4 },
            { -4405, 10, -4 },
            { 637, 10, -4 },
            { 3703, 10, -4 },
            { 9613, 10, -4 },
            { 2975, 10, -4 },
            { 8848, 10, -4 },
            { 253, 10, -4 },
            { -2229, 10, -4 },
            { -12576, 10, -4 },
            { -21576, 10, -4 },
            { 7479, 10, -4 },
            { 232, 10, -3 },
            { 16493, 10, -4 },
            { 3054, 10, -4 },
            { 5824, 10, -4 },
            { 3275, 10, -4 },
            { -14057, 10, -4 },
            { -5913, 10, -4 },
            { -3833, 10, -4 },
            { 10293, 10, -4 },
            { -2991, 10, -4 },
            { 13278, 10, -4 },
            { 1028, 10, -4 },
            { -30595, 10, -4 },
            { -14393, 10, -4 },
            { -22454, 10, -4 },
            { -23198, 10, -4 },
            { -943, 10, -3 },
            { -6755, 10, -4 },
            { -11412, 10, -4 },
            { -22909, 10, -4 },
            { -11145, 10, -4 },
            { -3146, 10, -4 },
            { 2998, 10, -4 },
            { -14372, 10, -4 },
            { 4197, 10, -4 },
            { 2658, 10, -4 },
            { -2133, 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 "00011FF700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 660357, 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 { 35523, 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 {
                "10190206 1 18337966588683106764",
                "10483366 6 18410019844329448228",
                "10670039 82 18339648819913961924",
                "11513181 2 17767114681199586989",
                "12293681 160 18187088386125609378",
                "12717326 150 14689218427177336020",
                "12788726 201 18335985272750157658",
                "14251757 5 18408604755874002701",
                "14294032 229 18196099841688309080",
                "14363568 33 18191034597909177513",
                "14790565 3 18410015412017936161",
                "15210252 30 18114462383141591316",
                "15238133 3 18187632635702214490",
                "15328829 1 17750221544554676410",
                "15475509 8 18059028210608447951",
                "1601671 61 18412257324806687875",
                "16087824 20 18339079269103079225",
                "16728300 4 12246855754411407132",
                "16994733 274 16153425056108555116",
                "20642791 105 18049426055789338562",
                "20642791 239 18190755313080645912",
                "20642791 35 18339077189663116168",
                "20771845 165 16248581530042553204",
                "21049683 271 18187651336364302565",
                "21285901 2 17917440769874405366",
                "21641784 216 18337118856116681212",
                "21796203 349 18120691043926163233",
                "22224240 67 11097855220096588007",
                "23558518 356 17686056094008430251",
                "23559900 14 17845651581153749234",
                "23576562 1 18267861877815130527",
                "25147074 1 17969220037229048586",
                "266924 1 18114743725390936834",
                "340366 18 17916021442186583511",
                "465052 167 11600001076426507063"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 52043, 10, -2 },
                { 1312, 10, -2 },
                { 545, 10, -2 },
                { 134, 10, -2 },
                { 15, 10, -2 },
                { 869, 10, -2 },
                { -11, 10, -2 },
                { -336, 10, -2 },
                { -797, 10, -2 },
                { -345, 10, -2 },
                { 47, 10, -2 },
                { 186, 10, -2 },
                { 13, 10, -2 },
                { -74, 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 { 1054048, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3055, 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,
            7,
            106,
            102,
            49,
            66,
            61,
            103,
            22,
            81,
            15,
            23,
            86,
            46,
            29,
            8,
            28,
            79,
            97,
            59,
            99,
            34,
            78,
            101,
            47,
            98,
            38,
            18,
            42,
            50,
            105,
            21,
            60,
            69,
            87,
            71,
            26,
            48,
            62,
            88,
            94,
            27,
            72,
            25,
            68,
            37,
            90,
            19,
            83,
            52,
            84,
            63,
            30,
            77,
            24,
            45,
            16,
            80,
            95,
            104,
            41,
            56,
            75,
            14,
            12,
            92,
            39,
            33,
            54,
            35,
            67,
            55,
            40,
            89,
            44,
            36,
            64,
            107,
            31,
            53,
            51,
            70,
            74,
            13,
            2,
            20,
            6,
            96,
            73,
            85,
            82,
            93,
            9,
            11,
            10,
            57,
            43,
            17,
            32,
            3,
            100,
            76,
            4,
            91,
            58,
            5,
            65
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "21",
        "1 -0.43",
        "10 0.28",
        "11 0.28",
        "12 0.28",
        "13 0.09",
        "14 0.09",
        "2 -0.43",
        "21 0.09",
        "22 -0.15",
        "23 0.63",
        "24 -0.15",
        "25 0.63",
        "26 -0.15",
        "27 0.63",
        "3 -0.43",
        "4 -0.57",
        "5 -0.57",
        "55 0.15",
        "56 0.15",
        "57 0.15",
        "6 -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 { 12, 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 {
        "7",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 acceptor",
        "3 7 15 16 hydrophobe",
        "3 8 17 18 hydrophobe",
        "3 9 19 20 hydrophobe",
        "6 13 14 21 22 24 26 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
  }
}