PC-Compound ::= {
  id {
    id cid 49835975
  },
  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,
      58,
      59,
      60,
      61,
      62,
      63
    },
    element {
      f,
      f,
      f,
      o,
      o,
      n,
      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,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      24,
      25,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      29,
      30,
      31
    },
    aid2 {
      32,
      32,
      32,
      14,
      19,
      9,
      19,
      40,
      14,
      25,
      55,
      9,
      10,
      12,
      33,
      14,
      34,
      15,
      35,
      36,
      13,
      16,
      17,
      18,
      37,
      38,
      39,
      21,
      22,
      41,
      42,
      43,
      50,
      51,
      52,
      44,
      45,
      46,
      47,
      48,
      49,
      20,
      23,
      24,
      23,
      53,
      24,
      54,
      56,
      57,
      26,
      58,
      59,
      27,
      28,
      30,
      60,
      31,
      61,
      30,
      31,
      32,
      62,
      63
    },
    order {
      single,
      single,
      single,
      double,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 9,
      top 12,
      bottom 10,
      below 33,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 6,
      top 8,
      bottom 14,
      below 34,
      parity clockwise,
      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,
        57,
        58,
        59,
        60,
        61,
        62,
        63
      },
      conformers {
        {
          x {
            { 7774, 10, -3 },
            { 63858, 10, -4 },
            { 76713, 10, -4 },
            { 4024, 10, -4 },
            { -24651, 10, -4 },
            { -14494, 10, -4 },
            { 18579, 10, -4 },
            { 4726, 10, -4 },
            { -2035, 10, -4 },
            { 8937, 10, -4 },
            { -72586, 10, -4 },
            { -4447, 10, -4 },
            { -60253, 10, -4 },
            { 7005, 10, -4 },
            { 15918, 10, -4 },
            { -79681, 10, -4 },
            { -70385, 10, -4 },
            { -8283, 10, -3 },
            { -24911, 10, -4 },
            { -37193, 10, -4 },
            { -61118, 10, -4 },
            { -47858, 10, -4 },
            { -49589, 10, -4 },
            { -36329, 10, -4 },
            { 28654, 10, -4 },
            { 39135, 10, -4 },
            { 4889, 10, -3 },
            { 39112, 10, -4 },
            { 58604, 10, -4 },
            { 58625, 10, -4 },
            { 48847, 10, -4 },
            { 68994, 10, -4 },
            { 13834, 10, -4 },
            { -4146, 10, -4 },
            { 267, 10, -4 },
            { 15794, 10, -4 },
            { -13118, 10, -4 },
            { 905, 10, -4 },
            { -8111, 10, -4 },
            { -15583, 10, -4 },
            { 9067, 10, -4 },
            { 19754, 10, -4 },
            { 24376, 10, -4 },
            { -66029, 10, -4 },
            { -63827, 10, -4 },
            { -79882, 10, -4 },
            { -86167, 10, -4 },
            { -7839, 10, -3 },
            { -91776, 10, -4 },
            { -72941, 10, -4 },
            { -82933, 10, -4 },
            { -88589, 10, -4 },
            { -7064, 10, -3 },
            { -46612, 10, -4 },
            { 2009, 10, -3 },
            { -50472, 10, -4 },
            { -26855, 10, -4 },
            { 33269, 10, -4 },
            { 23802, 10, -4 },
            { 49, 10, -1 },
            { 31558, 10, -4 },
            { 6613, 10, -3 },
            { 48744, 10, -4 }
          },
          y {
            { 1187, 10, -3 },
            { 28593, 10, -4 },
            { 24588, 10, -4 },
            { -2473, 10, -4 },
            { -23473, 10, -4 },
            { -11567, 10, -4 },
            { -20051, 10, -4 },
            { -19313, 10, -4 },
            { -18809, 10, -4 },
            { -5302, 10, -4 },
            { 17355, 10, -4 },
            { -26366, 10, -4 },
            { 9103, 10, -4 },
            { -12651, 10, -4 },
            { -5504, 10, -4 },
            { 19489, 10, -4 },
            { 3171, 10, -3 },
            { 10515, 10, -4 },
            { -14558, 10, -4 },
            { -6338, 10, -4 },
            { -3853, 10, -4 },
            { 14339, 10, -4 },
            { -11573, 10, -4 },
            { 662, 10, -3 },
            { -16574, 10, -4 },
            { -7481, 10, -4 },
            { -1261, 10, -3 },
            { 6093, 10, -4 },
            { 9408, 10, -4 },
            { -4166, 10, -4 },
            { 14538, 10, -4 },
            { 18441, 10, -4 },
            { -25389, 10, -4 },
            { -29091, 10, -4 },
            { 135, 10, -3 },
            { -749, 10, -4 },
            { -20197, 10, -4 },
            { -28717, 10, -4 },
            { -35858, 10, -4 },
            { -4213, 10, -4 },
            { -8363, 10, -4 },
            { 4474, 10, -4 },
            { -1245, 10, -3 },
            { 31341, 10, -4 },
            { 37694, 10, -4 },
            { 37137, 10, -4 },
            { 81, 10, -3 },
            { 882, 10, -3 },
            { 16705, 10, -4 },
            { 24353, 10, -4 },
            { 10017, 10, -4 },
            { 25791, 10, -4 },
            { -8181, 10, -4 },
            { 24366, 10, -4 },
            { -28497, 10, -4 },
            { -21661, 10, -4 },
            { 1121, 10, -3 },
            { -25886, 10, -4 },
            { -11965, 10, -4 },
            { -23168, 10, -4 },
            { 10227, 10, -4 },
            { -8358, 10, -4 },
            { 25101, 10, -4 }
          },
          z {
            { -11197, 10, -4 },
            { -10593, 10, -4 },
            { 6409, 10, -4 },
            { 13596, 10, -4 },
            { 13772, 10, -4 },
            { -3345, 10, -4 },
            { 9344, 10, -4 },
            { -17205, 10, -4 },
            { -329, 10, -3 },
            { -22168, 10, -4 },
            { -521, 10, -4 },
            { -27283, 10, -4 },
            { 992, 10, -4 },
            { 7381, 10, -4 },
            { -35706, 10, -4 },
            { 13208, 10, -4 },
            { -6347, 10, -4 },
            { -10097, 10, -4 },
            { 5327, 10, -4 },
            { 3827, 10, -4 },
            { 6087, 10, -4 },
            { -2685, 10, -4 },
            { 7505, 10, -4 },
            { -1267, 10, -4 },
            { 19104, 10, -4 },
            { 13368, 10, -4 },
            { 4819, 10, -4 },
            { 16579, 10, -4 },
            { 2695, 10, -4 },
            { -516, 10, -4 },
            { 11244, 10, -4 },
            { -3036, 10, -4 },
            { -16451, 10, -4 },
            { -49, 10, -4 },
            { -22921, 10, -4 },
            { -14928, 10, -4 },
            { -29865, 10, -4 },
            { -36536, 10, -4 },
            { -23221, 10, -4 },
            { -10226, 10, -4 },
            { -4374, 10, -3 },
            { -38077, 10, -4 },
            { -3567, 10, -3 },
            { -164, 10, -2 },
            { 84, 10, -4 },
            { -7168, 10, -4 },
            { -6265, 10, -4 },
            { -19977, 10, -4 },
            { -11444, 10, -4 },
            { 20358, 10, -4 },
            { 17651, 10, -4 },
            { 12157, 10, -4 },
            { 9021, 10, -4 },
            { -6623, 10, -4 },
            { 3916, 10, -4 },
            { 1145, 10, -3 },
            { -393, 10, -3 },
            { 22584, 10, -4 },
            { 27787, 10, -4 },
            { 2241, 10, -4 },
            { 23209, 10, -4 },
            { -716, 10, -3 },
            { 13794, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value sval "02F86FC700000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 785309, 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 { 45672, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.02.08"
              },
              value slist {
                "10 15 17775284993613851929",
                "10670039 82 17240474832117290032",
                "10693767 8 5472871316057022556",
                "10883706 17 7204476845002108068",
                "10906281 52 18187357779565051427",
                "11297750 10 16841650229527082754",
                "11386260 185 15791740659345019032",
                "11399510 152 13829036546453733940",
                "11621639 208 17539402545775000621",
                "11991303 11 17313394374621002663",
                "12539765 74 18336263552477688191",
                "12838863 1 14057266654977176060",
                "13782708 43 10375576119574251049",
                "13911987 19 17530682108933280627",
                "14251757 52 18344148098472215752",
                "14931854 50 14707208838051868459",
                "14951699 99 18202283619230088933",
                "15183329 4 16081085982772386440",
                "15188451 53 9367351440088227650",
                "15461852 350 18333736793685047255",
                "15510800 12 10591769826289348504",
                "15840311 113 18131349743123826695",
                "17852330 162 14563958850116545712",
                "17980427 23 18273500057314900271",
                "2026 5 7997699687603038157",
                "20642791 268 17561081380369029766",
                "20721686 146 18412826910320830925",
                "20771845 171 17968096485852217550",
                "21033648 29 18335715909433711026",
                "21344244 181 5545186255475744485",
                "21344244 246 14562798993918667012",
                "21344244 78 15984812783842500959",
                "21521239 73 5112005036789131206",
                "21585482 111 18059860609556935212",
                "22149856 69 13686023171316281465",
                "23559900 14 18126265675321715095",
                "23576562 1 17824274708836173109",
                "24771293 8 17203326668079612382",
                "2747138 104 13254804559615829192",
                "3418910 222 18187359948972727929",
                "392239 28 14764070009126310466",
                "394071 54 16702302330547307350",
                "4058900 60 17822003263942575795",
                "406291 66 8430324532542946384",
                "4073 2 17917710197663224835",
                "4112364 45 17703497823137831421",
                "4169191 19 18341054099212787857",
                "42767 46 5400799445152371524",
                "504579 68 13984664789513298475",
                "504843 32 18041001696229190783",
                "5104073 3 15553577670861833507",
                "5718773 13 7997973470440151016",
                "6328613 192 18341895195015439849",
                "9689198 14 18341045251257800634"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 61502, 10, -2 },
                { 2425, 10, -2 },
                { 299, 10, -2 },
                { 221, 10, -2 },
                { 955, 10, -2 },
                { 72, 10, -2 },
                { 166, 10, -2 },
                { 2526, 10, -2 },
                { -4, 10, -2 },
                { -57, 10, -2 },
                { 81, 10, -2 },
                { -162, 10, -2 },
                { -12, 10, -1 },
                { 6, 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 { 1282627, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3521, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.01.18"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            149,
            196,
            199,
            153,
            98,
            71,
            171,
            8,
            36,
            126,
            32,
            206,
            48,
            46,
            128,
            77,
            44,
            125,
            52,
            101,
            142,
            169,
            168,
            141,
            180,
            9,
            19,
            102,
            220,
            218,
            49,
            187,
            223,
            2,
            13,
            74,
            108,
            162,
            175,
            59,
            159,
            42,
            178,
            95,
            181,
            137,
            66,
            83,
            11,
            20,
            215,
            216,
            209,
            200,
            197,
            6,
            136,
            18,
            193,
            84,
            124,
            119,
            177,
            97,
            67,
            205,
            110,
            109,
            117,
            79,
            73,
            166,
            154,
            23,
            133,
            222,
            150,
            68,
            186,
            60,
            160,
            26,
            75,
            203,
            120,
            195,
            7,
            118,
            212,
            179,
            94,
            96,
            157,
            90,
            4,
            55,
            29,
            87,
            182,
            45,
            88,
            132,
            70,
            53,
            155,
            5,
            138,
            65,
            50,
            82,
            190,
            211,
            173,
            201,
            221,
            161,
            21,
            100,
            27,
            148,
            191,
            41,
            135,
            185,
            183,
            62,
            104,
            214,
            35,
            114,
            194,
            80,
            167,
            64,
            129,
            105,
            43,
            99,
            198,
            89,
            38,
            39,
            116,
            58,
            170,
            163,
            85,
            213,
            164,
            176,
            106,
            111,
            93,
            72,
            165,
            14,
            10,
            31,
            91,
            139,
            56,
            12,
            63,
            158,
            61,
            92,
            146,
            151,
            184,
            131,
            130,
            123,
            81,
            210,
            115,
            204,
            28,
            112,
            143,
            25,
            107,
            16,
            202,
            40,
            207,
            34,
            208,
            174,
            86,
            37,
            69,
            121,
            103,
            47,
            24,
            127,
            188,
            122,
            152,
            76,
            156,
            134,
            147,
            144,
            172,
            219,
            17,
            78,
            3,
            57,
            33,
            51,
            54,
            15,
            192,
            30,
            113,
            140,
            145,
            217,
            189,
            22
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "35",
        "1 -0.34",
        "11 0.14",
        "13 -0.14",
        "14 0.57",
        "19 0.54",
        "2 -0.34",
        "20 0.09",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 0.44",
        "26 -0.14",
        "27 -0.15",
        "28 -0.15",
        "29 -0.14",
        "3 -0.34",
        "30 -0.15",
        "31 -0.15",
        "32 1.16",
        "4 -0.57",
        "40 0.37",
        "5 -0.57",
        "53 0.15",
        "54 0.15",
        "55 0.37",
        "56 0.15",
        "57 0.15",
        "6 -0.73",
        "60 0.15",
        "61 0.15",
        "62 0.15",
        "63 0.15",
        "7 -0.73",
        "9 0.36"
      }
    },
    {
      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 { 11, 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 12 hydrophobe",
        "1 15 hydrophobe",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 donor",
        "1 7 donor",
        "4 11 16 17 18 hydrophobe",
        "6 13 20 21 22 23 24 rings",
        "6 26 27 28 29 30 31 rings"
      }
    }
  },
  count {
    heavy-atom 32,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}