PC-Compounds ::= {
  {
    id {
      id cid 25047719
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        5,
        7,
        8,
        6,
        9,
        10,
        11,
        13,
        22,
        12,
        13,
        23,
        11,
        24,
        25,
        12,
        26,
        27,
        14,
        15,
        28,
        16,
        17,
        29,
        18,
        19,
        30,
        20,
        21,
        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,
        23,
        61,
        62
      },
      order {
        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,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { -37796, 10, -4 },
              { 30896, 10, -4 },
              { -4618, 10, -4 },
              { 16453, 10, -4 },
              { -23331, 10, -4 },
              { 30994, 10, -4 },
              { -42714, 10, -4 },
              { -41551, 10, -4 },
              { 4381, 10, -3 },
              { 27687, 10, -4 },
              { -18966, 10, -4 },
              { 2938, 10, -3 },
              { 4283, 10, -4 },
              { -44458, 10, -4 },
              { -33093, 10, -4 },
              { -56096, 10, -4 },
              { -39389, 10, -4 },
              { 55182, 10, -4 },
              { 44264, 10, -4 },
              { 27596, 10, -4 },
              { 14189, 10, -4 },
              { 1967, 10, -4 },
              { 15311, 10, -4 },
              { -17596, 10, -4 },
              { -1995, 10, -3 },
              { 22191, 10, -4 },
              { 39179, 10, -4 },
              { -52723, 10, -4 },
              { -35662, 10, -4 },
              { 4547, 10, -3 },
              { 35059, 10, -4 },
              { -2165, 10, -3 },
              { -2386, 10, -3 },
              { 37679, 10, -4 },
              { 28199, 10, -4 },
              { 1997, 10, -4 },
              { -35071, 10, -4 },
              { -51417, 10, -4 },
              { -48643, 10, -4 },
              { -26982, 10, -4 },
              { -2579, 10, -3 },
              { -38912, 10, -4 },
              { -63197, 10, -4 },
              { -57726, 10, -4 },
              { -58711, 10, -4 },
              { -45686, 10, -4 },
              { -28865, 10, -4 },
              { -42578, 10, -4 },
              { 56551, 10, -4 },
              { 54548, 10, -4 },
              { 64615, 10, -4 },
              { 48215, 10, -4 },
              { 34779, 10, -4 },
              { 51406, 10, -4 },
              { 22534, 10, -4 },
              { 37623, 10, -4 },
              { 22221, 10, -4 },
              { 6677, 10, -4 },
              { 14793, 10, -4 },
              { 10237, 10, -4 },
              { -3828, 10, -4 },
              { 24183, 10, -4 }
            },
            y {
              { -1615, 10, -4 },
              { 7699, 10, -4 },
              { -18716, 10, -4 },
              { -17617, 10, -4 },
              { -2928, 10, -4 },
              { 487, 10, -4 },
              { 9521, 10, -4 },
              { 293, 10, -4 },
              { 636, 10, -3 },
              { 21805, 10, -4 },
              { -17129, 10, -4 },
              { -14519, 10, -4 },
              { -14328, 10, -4 },
              { 4886, 10, -4 },
              { 21337, 10, -4 },
              { -3857, 10, -4 },
              { 14826, 10, -4 },
              { 7305, 10, -4 },
              { -69, 10, -2 },
              { 29291, 10, -4 },
              { 22932, 10, -4 },
              { -24915, 10, -4 },
              { -24218, 10, -4 },
              { 4003, 10, -4 },
              { -1296, 10, -4 },
              { 2887, 10, -4 },
              { 2685, 10, -4 },
              { 12718, 10, -4 },
              { -6112, 10, -4 },
              { 1389, 10, -3 },
              { 26714, 10, -4 },
              { -19838, 10, -4 },
              { -24409, 10, -4 },
              { -19874, 10, -4 },
              { -19284, 10, -4 },
              { -9164, 10, -4 },
              { 1787, 10, -4 },
              { -3564, 10, -4 },
              { 12972, 10, -4 },
              { 21797, 10, -4 },
              { 22363, 10, -4 },
              { 3065, 10, -3 },
              { 2607, 10, -4 },
              { -14146, 10, -4 },
              { -3516, 10, -4 },
              { 22328, 10, -4 },
              { 17699, 10, -4 },
              { 15561, 10, -4 },
              { -1721, 10, -4 },
              { 16093, 10, -4 },
              { 8424, 10, -4 },
              { -15393, 10, -4 },
              { -919, 10, -3 },
              { -5769, 10, -4 },
              { 23605, 10, -4 },
              { 32025, 10, -4 },
              { 388, 10, -2 },
              { 16258, 10, -4 },
              { 21133, 10, -4 },
              { 33122, 10, -4 },
              { -29085, 10, -4 },
              { -27866, 10, -4 }
            },
            z {
              { 1769, 10, -4 },
              { -726, 10, -4 },
              { 595, 10, -4 },
              { -3911, 10, -4 },
              { 3076, 10, -4 },
              { -13447, 10, -4 },
              { 9903, 10, -4 },
              { -12251, 10, -4 },
              { 6006, 10, -4 },
              { -2871, 10, -4 },
              { -515, 10, -4 },
              { -11032, 10, -4 },
              { -8364, 10, -4 },
              { 2433, 10, -3 },
              { 9064, 10, -4 },
              { -14223, 10, -4 },
              { -16377, 10, -4 },
              { -4127, 10, -4 },
              { 13532, 10, -4 },
              { 10428, 10, -4 },
              { -9886, 10, -4 },
              { 1094, 10, -3 },
              { 8088, 10, -4 },
              { -318, 10, -3 },
              { 13384, 10, -4 },
              { -19449, 10, -4 },
              { -20358, 10, -4 },
              { 6785, 10, -4 },
              { -18908, 10, -4 },
              { 13725, 10, -4 },
              { -9355, 10, -4 },
              { -10783, 10, -4 },
              { 6075, 10, -4 },
              { -6591, 10, -4 },
              { -20878, 10, -4 },
              { -17552, 10, -4 },
              { 29035, 10, -4 },
              { 24887, 10, -4 },
              { 30433, 10, -4 },
              { 18194, 10, -4 },
              { 1107, 10, -4 },
              { 9137, 10, -4 },
              { -8977, 10, -4 },
              { -10818, 10, -4 },
              { -24863, 10, -4 },
              { -1154, 10, -3 },
              { -1699, 10, -3 },
              { -26895, 10, -4 },
              { -10185, 10, -4 },
              { -10622, 10, -4 },
              { 1385, 10, -4 },
              { 7993, 10, -4 },
              { 18414, 10, -4 },
              { 21819, 10, -4 },
              { 18315, 10, -4 },
              { 13854, 10, -4 },
              { 9446, 10, -4 },
              { -5509, 10, -4 },
              { -20665, 10, -4 },
              { -8943, 10, -4 },
              { 18951, 10, -4 },
              { 12879, 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 "017E32A700000025"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 668223, 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 { 40599, 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 {
                  "12633257 1 18408886260826073364",
                  "12670546 177 13686299084352723898",
                  "12778500 126 13696137445683511389",
                  "13103583 49 14056995005698383335",
                  "13402501 40 18187918469611684284",
                  "13583140 156 17458062685870068355",
                  "14251764 3 17603587434931018073",
                  "14251764 30 13407058268673590672",
                  "14251764 38 18270962465422877897",
                  "14466204 15 18336255795855850848",
                  "14848178 96 18409168848019965708",
                  "15081414 286 18339092510106808244",
                  "15238133 3 18187927331183743660",
                  "1601671 61 18411985767489153756",
                  "18186145 218 18338809930838459087",
                  "20554085 129 15792278308199629021",
                  "21033648 29 17603873243724889927",
                  "21095088 737 18411693301648882727",
                  "21315763 76 18341038662477411669",
                  "21475661 188 18334286604452256180",
                  "21864079 5 18199475359591051113",
                  "22749437 52 18340771528264880297",
                  "23379529 103 11460349850373966824",
                  "23557571 272 16128658560977220251",
                  "2838139 119 18060138743570555552",
                  "3459 110 18115606966245712907",
                  "392239 28 18263099837057347747",
                  "46194498 28 14188994739851976947",
                  "474 4 18409447011534751347",
                  "508706 21 17968377845223111045",
                  "6328613 192 18264212581785674596",
                  "8509985 295 18187070759622017842"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45341, 10, -2 },
                  { 1194, 10, -2 },
                  { 3, 10, 0 },
                  { 17, 10, -1 },
                  { 453, 10, -2 },
                  { 35, 10, -2 },
                  { -33, 10, -2 },
                  { 418, 10, -2 },
                  { 21, 10, -2 },
                  { -171, 10, -2 },
                  { -51, 10, -2 },
                  { 161, 10, -2 },
                  { 25, 10, -2 },
                  { -33, 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 { 890918, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2772, 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 {
              37,
              42,
              31,
              21,
              2,
              40,
              20,
              41,
              6,
              29,
              7,
              44,
              35,
              8,
              25,
              27,
              28,
              46,
              15,
              18,
              43,
              12,
              36,
              22,
              30,
              9,
              1,
              32,
              23,
              14,
              39,
              10,
              4,
              24,
              17,
              45,
              16,
              13,
              34,
              26,
              3,
              33,
              11,
              5,
              38,
              19
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.81",
          "10 0.27",
          "11 0.51",
          "12 0.51",
          "13 0.65",
          "2 -0.81",
          "22 0.2",
          "23 0.2",
          "3 -0.76",
          "36 0.15",
          "4 -0.76",
          "5 0.27",
          "6 0.27",
          "61 0.15",
          "62 0.15",
          "7 0.27",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 1, 10, 1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 1 cation",
          "1 2 cation",
          "3 10 20 21 hydrophobe",
          "3 3 4 13 cation",
          "3 7 14 15 hydrophobe",
          "3 8 16 17 hydrophobe",
          "3 9 18 19 hydrophobe",
          "5 3 4 13 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}