PC-Compound ::= {
  id {
    id cid 37716
  },
  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,
      67,
      68,
      69
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      33,
      33,
      34,
      34
    },
    aid2 {
      17,
      23,
      19,
      52,
      20,
      53,
      23,
      30,
      22,
      57,
      24,
      60,
      25,
      63,
      26,
      64,
      27,
      65,
      29,
      66,
      31,
      67,
      33,
      68,
      34,
      69,
      15,
      21,
      42,
      18,
      19,
      35,
      17,
      18,
      22,
      36,
      20,
      37,
      38,
      39,
      20,
      40,
      41,
      24,
      28,
      43,
      44,
      45,
      25,
      46,
      26,
      47,
      27,
      48,
      31,
      49,
      29,
      50,
      32,
      51,
      30,
      54,
      33,
      55,
      32,
      56,
      34,
      58,
      59,
      61,
      62
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 15,
      above 14,
      top 19,
      bottom 18,
      below 35,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 17,
      top 18,
      bottom 22,
      below 36,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 1,
      top 16,
      bottom 20,
      below 37,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 2,
      top 20,
      bottom 15,
      below 40,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 20,
      above 3,
      top 19,
      bottom 17,
      below 41,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 14,
      top 24,
      bottom 28,
      below 43,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 1,
      top 25,
      bottom 4,
      below 46,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 24,
      above 6,
      top 26,
      bottom 21,
      below 47,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 25,
      above 7,
      top 23,
      bottom 27,
      below 48,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 26,
      above 8,
      top 24,
      bottom 31,
      below 49,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 27,
      above 9,
      top 29,
      bottom 25,
      below 50,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 29,
      above 10,
      top 27,
      bottom 30,
      below 54,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 30,
      above 4,
      top 29,
      bottom 33,
      below 55,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 31,
      above 11,
      top 32,
      bottom 26,
      below 56,
      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,
        67,
        68,
        69
      },
      conformers {
        {
          x {
            { 21538, 10, -4 },
            { -1551, 10, -3 },
            { 11946, 10, -4 },
            { 38838, 10, -4 },
            { 7163, 10, -4 },
            { -52455, 10, -4 },
            { 40688, 10, -4 },
            { -48508, 10, -4 },
            { 65955, 10, -4 },
            { 75294, 10, -4 },
            { -73012, 10, -4 },
            { 45599, 10, -4 },
            { -6121, 10, -3 },
            { -23655, 10, -4 },
            { -14802, 10, -4 },
            { 5244, 10, -4 },
            { 12998, 10, -4 },
            { -5296, 10, -4 },
            { -6751, 10, -4 },
            { 3803, 10, -4 },
            { -34746, 10, -4 },
            { 14756, 10, -4 },
            { 35259, 10, -4 },
            { -45158, 10, -4 },
            { 4367, 10, -3 },
            { -55115, 10, -4 },
            { 58617, 10, -4 },
            { -40741, 10, -4 },
            { 61819, 10, -4 },
            { 52431, 10, -4 },
            { -62064, 10, -4 },
            { -52998, 10, -4 },
            { 54658, 10, -4 },
            { -58254, 10, -4 },
            { -20615, 10, -4 },
            { 77, 10, -4 },
            { 18903, 10, -4 },
            { -10849, 10, -4 },
            { -126, 10, -4 },
            { -18, 10, -2 },
            { -836, 10, -4 },
            { -27422, 10, -4 },
            { -31129, 10, -4 },
            { 19945, 10, -4 },
            { 2201, 10, -3 },
            { 36595, 10, -4 },
            { -40495, 10, -4 },
            { 40894, 10, -4 },
            { -62707, 10, -4 },
            { 62126, 10, -4 },
            { -34544, 10, -4 },
            { -2215, 10, -3 },
            { 16121, 10, -4 },
            { 60986, 10, -4 },
            { 53912, 10, -4 },
            { -66208, 10, -4 },
            { 13339, 10, -4 },
            { 52627, 10, -4 },
            { 6486, 10, -3 },
            { -46099, 10, -4 },
            { -67402, 10, -4 },
            { -51015, 10, -4 },
            { 43068, 10, -4 },
            { -55242, 10, -4 },
            { 62929, 10, -4 },
            { 76103, 10, -4 },
            { -79288, 10, -4 },
            { 47126, 10, -4 },
            { -64755, 10, -4 }
          },
          y {
            { -9842, 10, -4 },
            { -3475, 10, -4 },
            { -10592, 10, -4 },
            { 5565, 10, -4 },
            { 2001, 10, -3 },
            { 23319, 10, -4 },
            { -30394, 10, -4 },
            { -891, 10, -3 },
            { -24308, 10, -4 },
            { 2111, 10, -4 },
            { 3334, 10, -4 },
            { 31929, 10, -4 },
            { -28383, 10, -4 },
            { 572, 10, -4 },
            { 10146, 10, -4 },
            { 7171, 10, -4 },
            { 193, 10, -4 },
            { 16839, 10, -4 },
            { 3439, 10, -4 },
            { -6351, 10, -4 },
            { 7555, 10, -4 },
            { 14634, 10, -4 },
            { -7065, 10, -4 },
            { 12239, 10, -4 },
            { -18225, 10, -4 },
            { 124, 10, -3 },
            { -15252, 10, -4 },
            { -1364, 10, -4 },
            { -1023, 10, -4 },
            { 9069, 10, -4 },
            { -5041, 10, -4 },
            { -686, 10, -3 },
            { 23199, 10, -4 },
            { -15478, 10, -4 },
            { 18065, 10, -4 },
            { -455, 10, -4 },
            { 7828, 10, -4 },
            { 21609, 10, -4 },
            { 25043, 10, -4 },
            { 11179, 10, -4 },
            { -15429, 10, -4 },
            { -595, 10, -3 },
            { 16325, 10, -4 },
            { 22803, 10, -4 },
            { 7818, 10, -4 },
            { -688, 10, -3 },
            { 15906, 10, -4 },
            { -19735, 10, -4 },
            { 567, 10, -3 },
            { -1694, 10, -3 },
            { -3227, 10, -4 },
            { 291, 10, -3 },
            { -272, 10, -3 },
            { -391, 10, -4 },
            { 9254, 10, -4 },
            { -14775, 10, -4 },
            { 24712, 10, -4 },
            { 23694, 10, -4 },
            { 26653, 10, -4 },
            { 30496, 10, -4 },
            { -11102, 10, -4 },
            { -16516, 10, -4 },
            { -29255, 10, -4 },
            { -15321, 10, -4 },
            { -2317, 10, -3 },
            { 1714, 10, -4 },
            { 3456, 10, -4 },
            { 40839, 10, -4 },
            { -33583, 10, -4 }
          },
          z {
            { 144, 10, -4 },
            { 30175, 10, -4 },
            { 27038, 10, -4 },
            { -2634, 10, -4 },
            { -25694, 10, -4 },
            { 1783, 10, -4 },
            { 3569, 10, -4 },
            { 18537, 10, -4 },
            { -1031, 10, -3 },
            { -3209, 10, -4 },
            { -4941, 10, -4 },
            { 1222, 10, -4 },
            { -19345, 10, -4 },
            { 3301, 10, -4 },
            { 10028, 10, -4 },
            { -5636, 10, -4 },
            { 5682, 10, -4 },
            { 7, 10, -4 },
            { 21269, 10, -4 },
            { 16055, 10, -4 },
            { -3276, 10, -4 },
            { -15047, 10, -4 },
            { 2926, 10, -4 },
            { 711, 10, -3 },
            { -3269, 10, -4 },
            { 11009, 10, -4 },
            { -2053, 10, -4 },
            { -13843, 10, -4 },
            { -6633, 10, -4 },
            { 23, 10, -4 },
            { -1208, 10, -4 },
            { -13185, 10, -4 },
            { -5273, 10, -4 },
            { -2432, 10, -3 },
            { 14858, 10, -4 },
            { -11629, 10, -4 },
            { 10967, 10, -4 },
            { -8132, 10, -4 },
            { 5185, 10, -4 },
            { 27279, 10, -4 },
            { 12034, 10, -4 },
            { 10183, 10, -4 },
            { -8767, 10, -4 },
            { -9941, 10, -4 },
            { -1955, 10, -3 },
            { 13829, 10, -4 },
            { 16298, 10, -4 },
            { -13768, 10, -4 },
            { 17582, 10, -4 },
            { 8196, 10, -4 },
            { -22595, 10, -4 },
            { 3329, 10, -3 },
            { 30928, 10, -4 },
            { -17552, 10, -4 },
            { 10907, 10, -4 },
            { 167, 10, -3 },
            { -31549, 10, -4 },
            { -16023, 10, -4 },
            { -3351, 10, -4 },
            { 149, 10, -4 },
            { -28454, 10, -4 },
            { -32473, 10, -4 },
            { 12928, 10, -4 },
            { 21382, 10, -4 },
            { -19481, 10, -4 },
            { 6474, 10, -4 },
            { 2487, 10, -4 },
            { -2362, 10, -4 },
            { -26757, 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 "0000935400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 823732, 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 { 147292, 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 {
                "10299344 5 18060701689081374983",
                "11135926 11 17313384470315388123",
                "117089 54 18051971717604156583",
                "11796584 16 17775002324161589447",
                "11963148 33 16200425858233674262",
                "12166972 35 17989490697944238568",
                "12236239 1 18273217477935222092",
                "13533116 47 18412830192356436836",
                "1361 2 18408884053608327166",
                "13690498 29 18201429290907225749",
                "13782708 43 16845279584239173167",
                "14856354 85 17275107236937938293",
                "15183329 4 18410571781954969842",
                "15799311 1 17704081697982131351",
                "21223535 225 17750511789295851885",
                "21521239 73 18261667159788080551",
                "21781051 124 15626233433369064012",
                "23522609 53 17630633256116216529",
                "23559900 14 17749404671792281096",
                "23569914 152 16962062854379018583",
                "23569943 247 17825667751182044546",
                "24771293 8 17967538982492301516",
                "3004659 81 18131348575383566242",
                "392239 28 10807928263191290059",
                "4015057 19 18335425711210019521",
                "439807 62 18060134393074964951",
                "465052 167 16415476077735574454",
                "77296 10 18344148094114191540"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 61842, 10, -2 },
                { 1954, 10, -2 },
                { 25, 10, -1 },
                { 211, 10, -2 },
                { 35, 10, -2 },
                { 38, 10, -2 },
                { -64, 10, -2 },
                { 578, 10, -2 },
                { 663, 10, -2 },
                { 213, 10, -2 },
                { 92, 10, -2 },
                { -222, 10, -2 },
                { 31, 10, -2 },
                { -215, 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 { 127756, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3475, 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,
            37,
            17,
            4,
            34,
            35,
            32,
            51,
            18,
            52,
            27,
            47,
            31,
            53,
            43,
            21,
            14,
            39,
            12,
            28,
            49,
            41,
            54,
            42,
            8,
            45,
            16,
            5,
            20,
            25,
            44,
            38,
            24,
            15,
            46,
            7,
            30,
            19,
            13,
            36,
            33,
            40,
            29,
            23,
            50,
            22,
            6,
            10,
            3,
            2,
            11,
            26,
            9,
            48
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "45",
        "1 -0.56",
        "10 -0.68",
        "11 -0.68",
        "12 -0.68",
        "13 -0.68",
        "14 -0.9",
        "15 0.27",
        "17 0.28",
        "19 0.28",
        "2 -0.68",
        "20 0.28",
        "21 0.41",
        "22 0.28",
        "23 0.56",
        "24 0.28",
        "25 0.28",
        "26 0.28",
        "27 0.28",
        "28 -0.29",
        "29 0.28",
        "3 -0.68",
        "30 0.28",
        "31 0.42",
        "32 -0.28",
        "33 0.28",
        "34 0.42",
        "4 -0.56",
        "42 0.36",
        "5 -0.68",
        "51 0.15",
        "52 0.4",
        "53 0.4",
        "57 0.4",
        "6 -0.68",
        "60 0.4",
        "63 0.4",
        "64 0.4",
        "65 0.4",
        "66 0.4",
        "67 0.4",
        "68 0.4",
        "69 0.4",
        "7 -0.68",
        "8 -0.68",
        "9 -0.68"
      }
    },
    {
      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 { 102, 10, -1 }
    },
    {
      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 {
        "29",
        "1 1 acceptor",
        "1 10 acceptor",
        "1 10 donor",
        "1 11 acceptor",
        "1 11 donor",
        "1 12 acceptor",
        "1 12 donor",
        "1 13 acceptor",
        "1 13 donor",
        "1 14 cation",
        "1 14 donor",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "1 6 donor",
        "1 7 acceptor",
        "1 7 donor",
        "1 8 acceptor",
        "1 8 donor",
        "1 9 acceptor",
        "1 9 donor",
        "6 15 16 17 18 19 20 rings",
        "6 21 24 26 28 31 32 rings",
        "6 4 23 25 27 29 30 rings"
      }
    }
  },
  count {
    heavy-atom 34,
    atom-chiral 14,
    atom-chiral-def 13,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}