PC-Compound ::= {
  id {
    id cid 4707817
  },
  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
    },
    element {
      br,
      s,
      o,
      o,
      o,
      o,
      o,
      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,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      17,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      27,
      27,
      28,
      28,
      29,
      30,
      31,
      32,
      32,
      32,
      34,
      34,
      34,
      35,
      35,
      35,
      36,
      36,
      36,
      37,
      37,
      37,
      38,
      38,
      38,
      39,
      39,
      40,
      40
    },
    aid2 {
      30,
      18,
      29,
      14,
      21,
      16,
      17,
      23,
      34,
      26,
      35,
      33,
      38,
      33,
      12,
      16,
      18,
      18,
      28,
      13,
      15,
      41,
      14,
      17,
      16,
      20,
      22,
      19,
      21,
      25,
      23,
      42,
      27,
      24,
      43,
      26,
      26,
      44,
      30,
      45,
      31,
      46,
      29,
      32,
      33,
      31,
      47,
      48,
      49,
      50,
      36,
      51,
      52,
      37,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      39,
      61,
      62,
      40,
      63,
      64,
      65
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      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
    }
  },
  stereo {
    tetrahedral {
      center 12,
      above 10,
      top 13,
      bottom 15,
      below 41,
      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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      conformers {
        {
          x {
            { -84585, 10, -4 },
            { 20521, 10, -4 },
            { -40875, 10, -4 },
            { -17088, 10, -4 },
            { -29776, 10, -4 },
            { 20001, 10, -4 },
            { 14535, 10, -4 },
            { 48328, 10, -4 },
            { 54212, 10, -4 },
            { -4897, 10, -4 },
            { 10647, 10, -4 },
            { -8579, 10, -4 },
            { -23411, 10, -4 },
            { -27927, 10, -4 },
            { -2457, 10, -4 },
            { -16321, 10, -4 },
            { -33134, 10, -4 },
            { 7528, 10, -4 },
            { -47298, 10, -4 },
            { 6013, 10, -4 },
            { -50444, 10, -4 },
            { -52, 10, -2 },
            { 11744, 10, -4 },
            { 527, 10, -4 },
            { -57459, 10, -4 },
            { 9001, 10, -4 },
            { -63742, 10, -4 },
            { 24305, 10, -4 },
            { 31342, 10, -4 },
            { -70749, 10, -4 },
            { -73881, 10, -4 },
            { 30034, 10, -4 },
            { 4529, 10, -3 },
            { 31742, 10, -4 },
            { 22829, 10, -4 },
            { 42686, 10, -4 },
            { 33289, 10, -4 },
            { 62083, 10, -4 },
            { 63143, 10, -4 },
            { 68024, 10, -4 },
            { -5812, 10, -4 },
            { 8011, 10, -4 },
            { -11727, 10, -4 },
            { -1758, 10, -4 },
            { -55071, 10, -4 },
            { -66276, 10, -4 },
            { -84205, 10, -4 },
            { 37255, 10, -4 },
            { 2223, 10, -3 },
            { 35085, 10, -4 },
            { 29471, 10, -4 },
            { 35167, 10, -4 },
            { 1662, 10, -3 },
            { 27831, 10, -4 },
            { 45024, 10, -4 },
            { 39454, 10, -4 },
            { 51789, 10, -4 },
            { 28548, 10, -4 },
            { 3947, 10, -3 },
            { 39767, 10, -4 },
            { 67902, 10, -4 },
            { 65848, 10, -4 },
            { 59798, 10, -4 },
            { 68565, 10, -4 },
            { 7153, 10, -3 }
          },
          y {
            { 18039, 10, -4 },
            { -13736, 10, -4 },
            { -1832, 10, -3 },
            { -33513, 10, -4 },
            { 13779, 10, -4 },
            { 34763, 10, -4 },
            { 4115, 10, -3 },
            { -13226, 10, -4 },
            { -32669, 10, -4 },
            { -16946, 10, -4 },
            { -33657, 10, -4 },
            { -4683, 10, -4 },
            { -4984, 10, -4 },
            { -15205, 10, -4 },
            { 7435, 10, -4 },
            { -23303, 10, -4 },
            { 4341, 10, -4 },
            { -22476, 10, -4 },
            { 1439, 10, -4 },
            { 15566, 10, -4 },
            { -9739, 10, -4 },
            { 10641, 10, -4 },
            { 26902, 10, -4 },
            { 21978, 10, -4 },
            { 975, 10, -3 },
            { 30108, 10, -4 },
            { -12592, 10, -4 },
            { -35548, 10, -4 },
            { -25805, 10, -4 },
            { 6854, 10, -4 },
            { -4277, 10, -4 },
            { -47612, 10, -4 },
            { -24644, 10, -4 },
            { 28639, 10, -4 },
            { 39051, 10, -4 },
            { 39044, 10, -4 },
            { 49979, 10, -4 },
            { -10963, 10, -4 },
            { 1791, 10, -4 },
            { 2647, 10, -4 },
            { -5965, 10, -4 },
            { 13191, 10, -4 },
            { 4478, 10, -4 },
            { 24387, 10, -4 },
            { 18423, 10, -4 },
            { -21231, 10, -4 },
            { -6612, 10, -4 },
            { -44869, 10, -4 },
            { -53681, 10, -4 },
            { -53855, 10, -4 },
            { 246, 10, -2 },
            { 20451, 10, -4 },
            { 39366, 10, -4 },
            { 293, 10, -2 },
            { 43175, 10, -4 },
            { 47421, 10, -4 },
            { 34759, 10, -4 },
            { 59837, 10, -4 },
            { 49867, 10, -4 },
            { 48742, 10, -4 },
            { -10086, 10, -4 },
            { -19463, 10, -4 },
            { 10871, 10, -4 },
            { 12239, 10, -4 },
            { -6114, 10, -4 }
          },
          z {
            { 14936, 10, -4 },
            { 3799, 10, -4 },
            { -5938, 10, -4 },
            { -1372, 10, -3 },
            { 17127, 10, -4 },
            { 8635, 10, -4 },
            { -17861, 10, -4 },
            { 8051, 10, -4 },
            { -2592, 10, -4 },
            { -1708, 10, -4 },
            { -9388, 10, -4 },
            { 5576, 10, -4 },
            { 4292, 10, -4 },
            { -2944, 10, -4 },
            { -583, 10, -4 },
            { -7082, 10, -4 },
            { 10126, 10, -4 },
            { -3219, 10, -4 },
            { 6898, 10, -4 },
            { 6946, 10, -4 },
            { -972, 10, -4 },
            { -13879, 10, -4 },
            { 118, 10, -3 },
            { -19643, 10, -4 },
            { 11663, 10, -4 },
            { -12114, 10, -4 },
            { -406, 10, -3 },
            { -8564, 10, -4 },
            { -18, 10, -2 },
            { 8532, 10, -4 },
            { 702, 10, -4 },
            { -14881, 10, -4 },
            { 877, 10, -4 },
            { 13933, 10, -4 },
            { -29272, 10, -4 },
            { 14983, 10, -4 },
            { -29843, 10, -4 },
            { 1134, 10, -3 },
            { 19022, 10, -4 },
            { 31445, 10, -4 },
            { 16118, 10, -4 },
            { 17368, 10, -4 },
            { -19999, 10, -4 },
            { -29989, 10, -4 },
            { 17766, 10, -4 },
            { -10141, 10, -4 },
            { -178, 10, -3 },
            { -22636, 10, -4 },
            { -19585, 10, -4 },
            { -7443, 10, -4 },
            { 23858, 10, -4 },
            { 7483, 10, -4 },
            { -38291, 10, -4 },
            { -28753, 10, -4 },
            { 5116, 10, -4 },
            { 21251, 10, -4 },
            { 19261, 10, -4 },
            { -30332, 10, -4 },
            { -20806, 10, -4 },
            { -38566, 10, -4 },
            { 2098, 10, -4 },
            { 17146, 10, -4 },
            { 14086, 10, -4 },
            { 36478, 10, -4 },
            { 36786, 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 "0047D5E900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 105829, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 66095, 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 {
                "10653451 467 18119795933432700013",
                "12422481 6 18188193416274988792",
                "12539765 74 15913331247929758735",
                "12677640 9 17769360953185198450",
                "12717326 135 16518193395123097517",
                "13165053 371 18055921992108944241",
                "13383668 362 18339368560693071635",
                "13782708 43 16589173626700583275",
                "14020679 6 18186799214088294835",
                "14295345 954 18412265064437865699",
                "14415361 192 16950554442448758188",
                "14918310 93 18262501646854791752",
                "14955137 171 18196950889642432451",
                "15131766 46 16843857937633203882",
                "15160629 57 18187363289739125372",
                "15439362 3 18188502396449188149",
                "15840311 113 17988927717667349083",
                "17980427 23 17988923332595521351",
                "1813 80 18189627055136777791",
                "18365409 1 17560223843431459551",
                "18393751 57 18340471345123175074",
                "20642791 178 18266461086356993862",
                "23559900 14 18343018849366692555",
                "24771293 8 18342731918710656475",
                "24771750 20 18118420641854023711",
                "25019877 29 17561078064559442934",
                "4149490 64 18336550521418957131",
                "67856867 119 18343586244510635459",
                "9981440 41 18052540164776989387"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 78193, 10, -2 },
                { 1724, 10, -2 },
                { 624, 10, -2 },
                { 226, 10, -2 },
                { 225, 10, -1 },
                { 256, 10, -2 },
                { 39, 10, -2 },
                { -28, 10, -2 },
                { -1198, 10, -2 },
                { -1044, 10, -2 },
                { 484, 10, -2 },
                { -351, 10, -2 },
                { 272, 10, -2 },
                { -179, 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 { 1685253, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4389, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.05.05"
          },
          value ivec {
            1,
            10,
            6,
            8,
            13,
            4,
            16,
            2,
            15,
            5,
            11,
            7,
            3,
            9,
            14,
            12
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "47",
        "1 -0.11",
        "10 -0.42",
        "11 -0.57",
        "12 0.58",
        "13 -0.12",
        "14 0.09",
        "15 -0.14",
        "16 0.62",
        "17 0.47",
        "18 0.44",
        "19 0.09",
        "2 -0.08",
        "20 -0.15",
        "21 0.08",
        "22 -0.15",
        "23 0.08",
        "24 -0.15",
        "25 -0.15",
        "26 0.08",
        "27 -0.15",
        "28 0.05",
        "29 -0.05",
        "3 -0.16",
        "30 0.11",
        "31 -0.15",
        "32 0.18",
        "33 0.81",
        "34 0.28",
        "35 0.28",
        "38 0.42",
        "39 -0.29",
        "4 -0.57",
        "40 -0.3",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "5 -0.57",
        "6 -0.36",
        "63 0.15",
        "64 0.15",
        "65 0.15",
        "7 -0.36",
        "8 -0.43",
        "9 -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 { 104, 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 {
        "13",
        "1 1 hydrophobe",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 40 hydrophobe",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 9 acceptor",
        "5 10 12 13 14 16 rings",
        "5 2 11 18 28 29 rings",
        "6 15 20 22 23 24 26 rings",
        "6 19 21 25 27 30 31 rings",
        "6 3 13 14 17 19 21 rings"
      }
    }
  },
  count {
    heavy-atom 40,
    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
  }
}