PC-Compound ::= {
  id {
    id cid 60193819
  },
  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,
      64,
      65,
      66
    },
    element {
      f,
      f,
      o,
      o,
      o,
      n,
      n,
      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,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      20,
      20,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      33,
      33,
      34,
      34,
      35,
      35,
      35,
      36,
      36,
      37,
      37
    },
    aid2 {
      32,
      38,
      20,
      55,
      21,
      26,
      35,
      11,
      12,
      18,
      13,
      16,
      21,
      15,
      19,
      48,
      21,
      29,
      54,
      11,
      12,
      13,
      14,
      39,
      41,
      40,
      42,
      43,
      44,
      15,
      17,
      16,
      20,
      45,
      19,
      22,
      23,
      46,
      47,
      24,
      49,
      50,
      25,
      51,
      27,
      28,
      26,
      52,
      26,
      53,
      30,
      56,
      31,
      57,
      33,
      34,
      32,
      58,
      32,
      59,
      36,
      60,
      37,
      61,
      62,
      63,
      64,
      38,
      65,
      38,
      66
    },
    order {
      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,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 16,
      above 7,
      top 20,
      bottom 15,
      below 45,
      parity counterclockwise,
      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,
        64,
        65,
        66
      },
      conformers {
        {
          x {
            { -7894, 10, -3 },
            { 80582, 10, -4 },
            { 2839, 10, -3 },
            { 29665, 10, -4 },
            { -36597, 10, -4 },
            { -18628, 10, -4 },
            { 1957, 10, -3 },
            { 391, 10, -3 },
            { 41933, 10, -4 },
            { -4113, 10, -4 },
            { -4182, 10, -4 },
            { -1748, 10, -3 },
            { 7019, 10, -4 },
            { -4664, 10, -4 },
            { 6696, 10, -4 },
            { 19935, 10, -4 },
            { -14826, 10, -4 },
            { -22861, 10, -4 },
            { -9122, 10, -4 },
            { 23489, 10, -4 },
            { 30456, 10, -4 },
            { -28217, 10, -4 },
            { -37846, 10, -4 },
            { -16155, 10, -4 },
            { -35355, 10, -4 },
            { -29398, 10, -4 },
            { -45473, 10, -4 },
            { -44103, 10, -4 },
            { 5181, 10, -3 },
            { -59354, 10, -4 },
            { -57984, 10, -4 },
            { -65609, 10, -4 },
            { 62733, 10, -4 },
            { 50608, 10, -4 },
            { -29929, 10, -4 },
            { 72455, 10, -4 },
            { 6033, 10, -3 },
            { 71253, 10, -4 },
            { -1575, 10, -4 },
            { -16558, 10, -4 },
            { 2001, 10, -4 },
            { -25597, 10, -4 },
            { 8186, 10, -4 },
            { 4768, 10, -4 },
            { 27343, 10, -4 },
            { -19567, 10, -4 },
            { -18274, 10, -4 },
            { 10413, 10, -4 },
            { 31428, 10, -4 },
            { 14873, 10, -4 },
            { -33178, 10, -4 },
            { -10956, 10, -4 },
            { -45682, 10, -4 },
            { 43435, 10, -4 },
            { 30635, 10, -4 },
            { -40724, 10, -4 },
            { -38275, 10, -4 },
            { -65296, 10, -4 },
            { -62859, 10, -4 },
            { 63788, 10, -4 },
            { 42234, 10, -4 },
            { -37102, 10, -4 },
            { -27022, 10, -4 },
            { -21474, 10, -4 },
            { 80961, 10, -4 },
            { 59375, 10, -4 }
          },
          y {
            { 33631, 10, -4 },
            { 23807, 10, -4 },
            { -34923, 10, -4 },
            { 20853, 10, -4 },
            { -51364, 10, -4 },
            { 15278, 10, -4 },
            { -19, 10, -4 },
            { -31753, 10, -4 },
            { 2442, 10, -4 },
            { 3412, 10, -4 },
            { 13274, 10, -4 },
            { 10141, 10, -4 },
            { 5711, 10, -4 },
            { -11593, 10, -4 },
            { -19167, 10, -4 },
            { -14812, 10, -4 },
            { -19662, 10, -4 },
            { 28471, 10, -4 },
            { -32357, 10, -4 },
            { -22044, 10, -4 },
            { 8746, 10, -4 },
            { -17825, 10, -4 },
            { 29852, 10, -4 },
            { -4317, 10, -3 },
            { -28566, 10, -4 },
            { -41046, 10, -4 },
            { 27302, 10, -4 },
            { 33678, 10, -4 },
            { 7902, 10, -4 },
            { 2858, 10, -3 },
            { 34959, 10, -4 },
            { 32409, 10, -4 },
            { 146, 10, -4 },
            { 21032, 10, -4 },
            { -63901, 10, -4 },
            { 552, 10, -3 },
            { 26407, 10, -4 },
            { 1865, 10, -3 },
            { 9045, 10, -4 },
            { 18015, 10, -4 },
            { 22222, 10, -4 },
            { 3515, 10, -4 },
            { 16361, 10, -4 },
            { 632, 10, -4 },
            { -17164, 10, -4 },
            { 31061, 10, -4 },
            { 36015, 10, -4 },
            { -39491, 10, -4 },
            { -16735, 10, -4 },
            { -23044, 10, -4 },
            { -823, 10, -3 },
            { -52624, 10, -4 },
            { -27051, 10, -4 },
            { -7272, 10, -4 },
            { -39327, 10, -4 },
            { 24289, 10, -4 },
            { 35689, 10, -4 },
            { 26588, 10, -4 },
            { 37935, 10, -4 },
            { -101, 10, -2 },
            { 27447, 10, -4 },
            { -70933, 10, -4 },
            { -67957, 10, -4 },
            { -63273, 10, -4 },
            { -516, 10, -4 },
            { 36609, 10, -4 }
          },
          z {
            { -1475, 10, -4 },
            { -25931, 10, -4 },
            { 22507, 10, -4 },
            { 14669, 10, -4 },
            { -16219, 10, -4 },
            { -7, 10, -4 },
            { 14884, 10, -4 },
            { 2825, 10, -4 },
            { 762, 10, -3 },
            { 9893, 10, -4 },
            { -2082, 10, -4 },
            { 13761, 10, -4 },
            { 20231, 10, -4 },
            { 5741, 10, -4 },
            { 7368, 10, -4 },
            { 12762, 10, -4 },
            { 45, 10, -4 },
            { -3372, 10, -4 },
            { -1657, 10, -4 },
            { 2574, 10, -3 },
            { 12449, 10, -4 },
            { -3993, 10, -4 },
            { -2864, 10, -4 },
            { -7107, 10, -4 },
            { -9454, 10, -4 },
            { -10975, 10, -4 },
            { -14262, 10, -4 },
            { 9002, 10, -4 },
            { -951, 10, -4 },
            { -13796, 10, -4 },
            { 9468, 10, -4 },
            { -193, 10, -3 },
            { -4836, 10, -4 },
            { -5503, 10, -4 },
            { -17522, 10, -4 },
            { -13271, 10, -4 },
            { -13938, 10, -4 },
            { -17822, 10, -4 },
            { -11846, 10, -4 },
            { 21359, 10, -4 },
            { -55, 10, -3 },
            { 16908, 10, -4 },
            { 22479, 10, -4 },
            { 29688, 10, -4 },
            { 5041, 10, -4 },
            { -13528, 10, -4 },
            { 3165, 10, -4 },
            { 2727, 10, -4 },
            { 31103, 10, -4 },
            { 32435, 10, -4 },
            { -2962, 10, -4 },
            { -8043, 10, -4 },
            { -12504, 10, -4 },
            { 1016, 10, -3 },
            { 3088, 10, -3 },
            { -23562, 10, -4 },
            { 17952, 10, -4 },
            { -22665, 10, -4 },
            { 18704, 10, -4 },
            { -1361, 10, -4 },
            { -3051, 10, -4 },
            { -21881, 10, -4 },
            { -7772, 10, -4 },
            { -24458, 10, -4 },
            { -16299, 10, -4 },
            { -17538, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "03967C1B00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1204794, 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 { 71232, 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 18263358243168449980",
                "10794284 68 18189914174106567451",
                "10952577 141 18187663396300771508",
                "11386260 185 17189507198968810655",
                "11410812 94 18338523066733022156",
                "11445158 3 17684913726917393390",
                "11621639 254 17755601660807504116",
                "11991303 11 18409446981786212213",
                "13540713 4 17773585212967257760",
                "13540713 5 18188190062480635178",
                "13690498 29 18198627837536292262",
                "13757389 114 18412269462695295101",
                "13911987 19 18341332176649120529",
                "14114211 80 18270408174508829209",
                "14294032 229 18410581712098446793",
                "14556957 393 17973174103979813428",
                "14790565 3 18269545058213126457",
                "14930077 153 18190187977818253964",
                "15198563 99 18195526119824384879",
                "15392192 104 18338521812713646785",
                "15444296 8 18056202620565524463",
                "15705408 1 16902415388117773703",
                "16090146 7 17915461588730698034",
                "17980427 26 17023734599029977266",
                "18365409 1 18411698824940117053",
                "20505436 4 18186522068411367432",
                "21033650 10 18190174770872829346",
                "21365058 27 18342462487639869429",
                "21583282 1 17896331229105735030",
                "21772528 278 18342737374062973605",
                "24771750 20 18127413354538022639",
                "3103668 31 18268985561566515439",
                "3388396 114 17397284092611679428",
                "3552219 110 15361109426923320728",
                "44426701 291 14907317811292722181",
                "563151 40 18409731755313754011",
                "6036956 94 17466244328245426940",
                "6058803 2 18189310464608331978",
                "6703917 75 18271816687991310393",
                "6898599 12 18411422842820447652",
                "9658208 31 18200860838167386096"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 72994, 10, -2 },
                { 1731, 10, -2 },
                { 769, 10, -2 },
                { 202, 10, -2 },
                { 1745, 10, -2 },
                { 1059, 10, -2 },
                { -29, 10, -2 },
                { -2393, 10, -2 },
                { 1102, 10, -2 },
                { -1453, 10, -2 },
                { 366, 10, -2 },
                { 224, 10, -2 },
                { 51, 10, -2 },
                { -499, 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 { 1611756, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3948, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            38,
            9,
            51,
            12,
            10,
            15,
            73,
            22,
            50,
            68,
            45,
            46,
            69,
            53,
            78,
            74,
            61,
            17,
            43,
            62,
            36,
            71,
            60,
            27,
            56,
            77,
            72,
            79,
            58,
            18,
            59,
            24,
            42,
            35,
            55,
            19,
            31,
            33,
            39,
            16,
            67,
            29,
            30,
            34,
            32,
            4,
            49,
            5,
            76,
            52,
            11,
            65,
            57,
            3,
            6,
            21,
            14,
            25,
            41,
            75,
            44,
            54,
            63,
            47,
            64,
            7,
            26,
            40,
            66,
            37,
            23,
            70,
            8,
            20,
            2,
            13,
            48,
            28
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "51",
        "1 -0.19",
        "10 0.16",
        "11 0.21",
        "12 0.21",
        "13 0.3",
        "14 -0.16",
        "15 -0.33",
        "16 0.48",
        "18 0.41",
        "19 -0.15",
        "2 -0.19",
        "20 0.28",
        "21 0.69",
        "22 -0.15",
        "23 -0.14",
        "24 -0.15",
        "25 -0.15",
        "26 0.08",
        "27 -0.15",
        "28 -0.15",
        "29 0.12",
        "3 -0.68",
        "30 -0.15",
        "31 -0.15",
        "32 0.19",
        "33 -0.15",
        "34 -0.15",
        "35 0.28",
        "36 -0.15",
        "37 -0.15",
        "38 0.19",
        "4 -0.57",
        "48 0.27",
        "5 -0.36",
        "51 0.15",
        "52 0.15",
        "53 0.15",
        "54 0.37",
        "55 0.4",
        "56 0.15",
        "57 0.15",
        "58 0.15",
        "59 0.15",
        "6 -0.69",
        "60 0.15",
        "61 0.15",
        "65 0.15",
        "66 0.15",
        "7 -0.66",
        "8 0.03",
        "9 -0.55"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 82, 10, -1 }
    },
    {
      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 {
        "14",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 cation",
        "1 8 cation",
        "1 8 donor",
        "1 9 donor",
        "4 6 10 11 12 rings",
        "5 8 14 15 17 19 rings",
        "6 17 19 22 24 25 26 rings",
        "6 23 27 28 30 31 32 rings",
        "6 29 33 34 36 37 38 rings",
        "6 7 10 13 14 15 16 rings"
      }
    }
  },
  count {
    heavy-atom 38,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}