PC-Compounds ::= {
  {
    id {
      id cid 6144441
    },
    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
      },
      element {
        s,
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        31
      },
      aid2 {
        20,
        22,
        29,
        55,
        29,
        6,
        7,
        8,
        20,
        23,
        9,
        32,
        33,
        10,
        11,
        15,
        34,
        35,
        18,
        19,
        13,
        36,
        14,
        37,
        13,
        14,
        17,
        38,
        39,
        40,
        41,
        42,
        17,
        20,
        21,
        43,
        24,
        44,
        25,
        45,
        29,
        46,
        47,
        23,
        27,
        28,
        26,
        48,
        26,
        49,
        50,
        30,
        51,
        31,
        52,
        31,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 16,
        ltop 20,
        lbottom 21,
        right 17,
        rtop 43,
        rbottom 12,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -48598, 10, -4 },
              { -15867, 10, -4 },
              { -19805, 10, -4 },
              { 41966, 10, -4 },
              { -40462, 10, -4 },
              { 50717, 10, -4 },
              { 28342, 10, -4 },
              { 47367, 10, -4 },
              { 5674, 10, -3 },
              { 21554, 10, -4 },
              { 21654, 10, -4 },
              { 1545, 10, -4 },
              { 8079, 10, -4 },
              { 8178, 10, -4 },
              { 40329, 10, -4 },
              { -23313, 10, -4 },
              { -12658, 10, -4 },
              { 688, 10, -2 },
              { 5017, 10, -3 },
              { -3654, 10, -3 },
              { -19995, 10, -4 },
              { -60346, 10, -4 },
              { -54094, 10, -4 },
              { 74388, 10, -4 },
              { 55758, 10, -4 },
              { 67867, 10, -4 },
              { -74102, 10, -4 },
              { -61912, 10, -4 },
              { -18543, 10, -4 },
              { -81608, 10, -4 },
              { -75613, 10, -4 },
              { 58844, 10, -4 },
              { 46115, 10, -4 },
              { 46725, 10, -4 },
              { 58062, 10, -4 },
              { 2642, 10, -3 },
              { 26313, 10, -4 },
              { 2908, 10, -4 },
              { 3083, 10, -4 },
              { 40821, 10, -4 },
              { 29796, 10, -4 },
              { 45172, 10, -4 },
              { -14302, 10, -4 },
              { 73983, 10, -4 },
              { 40767, 10, -4 },
              { -27958, 10, -4 },
              { -10804, 10, -4 },
              { 83817, 10, -4 },
              { 50688, 10, -4 },
              { 72219, 10, -4 },
              { -7885, 10, -3 },
              { -5733, 10, -3 },
              { -92273, 10, -4 },
              { -81611, 10, -4 },
              { -14996, 10, -4 }
            },
            y {
              { 996, 10, -3 },
              { 39233, 10, -4 },
              { 20348, 10, -4 },
              { 10718, 10, -4 },
              { -11994, 10, -4 },
              { 7791, 10, -4 },
              { 7103, 10, -4 },
              { 17534, 10, -4 },
              { -5907, 10, -4 },
              { 3982, 10, -4 },
              { 6644, 10, -4 },
              { -9, 10, -4 },
              { 406, 10, -4 },
              { 307, 10, -3 },
              { 3082, 10, -3 },
              { 4761, 10, -4 },
              { -3779, 10, -4 },
              { -7406, 10, -4 },
              { -16896, 10, -4 },
              { -177, 10, -4 },
              { 197, 10, -2 },
              { -235, 10, -3 },
              { -13389, 10, -4 },
              { -20113, 10, -4 },
              { -29604, 10, -4 },
              { -31212, 10, -4 },
              { -2245, 10, -4 },
              { -24711, 10, -4 },
              { 25973, 10, -4 },
              { -13577, 10, -4 },
              { -24675, 10, -4 },
              { 15185, 10, -4 },
              { 8828, 10, -4 },
              { 11337, 10, -4 },
              { 19559, 10, -4 },
              { 4026, 10, -4 },
              { 9295, 10, -4 },
              { -2044, 10, -4 },
              { 277, 10, -3 },
              { 36944, 10, -4 },
              { 29707, 10, -4 },
              { 36414, 10, -4 },
              { -14495, 10, -4 },
              { 1155, 10, -4 },
              { -1579, 10, -3 },
              { 24893, 10, -4 },
              { 2149, 10, -3 },
              { -21366, 10, -4 },
              { -38245, 10, -4 },
              { -41106, 10, -4 },
              { 6385, 10, -4 },
              { -33436, 10, -4 },
              { -13702, 10, -4 },
              { -334, 10, -2 },
              { 43637, 10, -4 }
            },
            z {
              { -4553, 10, -4 },
              { -8549, 10, -4 },
              { -20595, 10, -4 },
              { 3753, 10, -4 },
              { 6269, 10, -4 },
              { -7424, 10, -4 },
              { 3296, 10, -4 },
              { 1535, 10, -3 },
              { -5959, 10, -4 },
              { 15077, 10, -4 },
              { -8936, 10, -4 },
              { 2395, 10, -4 },
              { 14623, 10, -4 },
              { -9389, 10, -4 },
              { 17346, 10, -4 },
              { 27, 10, -2 },
              { 1918, 10, -4 },
              { 767, 10, -4 },
              { -11341, 10, -4 },
              { 2112, 10, -4 },
              { 3859, 10, -4 },
              { -1767, 10, -4 },
              { 4111, 10, -4 },
              { 2129, 10, -4 },
              { -9976, 10, -4 },
              { -3241, 10, -4 },
              { -4579, 10, -4 },
              { 7275, 10, -4 },
              { -9824, 10, -4 },
              { -1349, 10, -4 },
              { 4503, 10, -4 },
              { -7788, 10, -4 },
              { -17294, 10, -4 },
              { 24362, 10, -4 },
              { 13998, 10, -4 },
              { 24779, 10, -4 },
              { -18358, 10, -4 },
              { 23863, 10, -4 },
              { -18983, 10, -4 },
              { 8274, 10, -4 },
              { 20065, 10, -4 },
              { 2542, 10, -3 },
              { 907, 10, -4 },
              { 4989, 10, -4 },
              { -16659, 10, -4 },
              { 9325, 10, -4 },
              { 953, 10, -3 },
              { 7371, 10, -4 },
              { -14168, 10, -4 },
              { -2181, 10, -4 },
              { -9146, 10, -4 },
              { 11848, 10, -4 },
              { -3443, 10, -4 },
              { 6946, 10, -4 },
              { -17271, 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 "005DC1B900000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 967334, 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 { 458, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10906281 52 12252184022166644815",
                  "11331351 85 18412545448988852541",
                  "11828532 37 18114473369219489594",
                  "11991303 11 14562826481240168562",
                  "12120059 9 18267283483091045419",
                  "12166972 35 17530966920941468205",
                  "12342043 65 18341610387339435364",
                  "12516196 113 18261669381130256401",
                  "12616971 3 16415471649972900124",
                  "13008946 282 16845278497723257376",
                  "13533116 47 18343866632512538418",
                  "13540713 5 16589693553180590536",
                  "13617811 41 17676489453688165934",
                  "13673619 4 18272934916289548817",
                  "13782708 43 18343304747136194990",
                  "13811026 1 18411412917177250673",
                  "14068700 675 17894912927535483869",
                  "14294032 229 16951962848278216957",
                  "14347332 77 18334858264683749574",
                  "14556957 393 15430325680804245143",
                  "14931854 50 17313096467589591723",
                  "15131766 46 17199933768133007008",
                  "15183329 4 17749111071553350914",
                  "15352257 5 18342178886063912759",
                  "18335252 114 13190342366581757814",
                  "18335252 98 18339644542063491384",
                  "18603816 31 17704064136895145231",
                  "2026 5 18339924788654195126",
                  "21033650 10 17241047588066811157",
                  "21130935 74 18271529801265889443",
                  "21267235 1 18187087282682848449",
                  "23559900 14 18335421287361672528",
                  "23569943 247 18045500820542707170",
                  "23576562 1 14924811036442184439",
                  "3004659 81 17458344182348034413",
                  "34797466 226 18041279962806593852",
                  "4169191 19 11241970365333742055",
                  "439807 62 18412267216042355078",
                  "46194498 28 18408885140520260196",
                  "49967989 163 17095815420646973091",
                  "504579 68 16515402962790536443",
                  "5718773 13 18410857637893300542",
                  "58083652 198 17203323429922204689",
                  "59755656 215 18113899342534914267",
                  "6081469 158 18410291402938289821",
                  "9831232 110 18410014291279639142",
                  "9962374 69 18201990067190853718"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62011, 10, -2 },
                  { 2348, 10, -2 },
                  { 342, 10, -2 },
                  { 132, 10, -2 },
                  { 1131, 10, -2 },
                  { 55, 10, -2 },
                  { -4, 10, -2 },
                  { -2052, 10, -2 },
                  { -3, 10, -2 },
                  { -232, 10, -2 },
                  { 21, 10, -2 },
                  { -82, 10, -2 },
                  { 67, 10, -2 },
                  { 332, 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 { 1337896, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3421, 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 {
              4,
              41,
              42,
              15,
              38,
              63,
              49,
              59,
              11,
              64,
              23,
              60,
              39,
              32,
              26,
              43,
              62,
              54,
              40,
              16,
              19,
              50,
              36,
              20,
              13,
              57,
              51,
              61,
              56,
              53,
              46,
              34,
              47,
              31,
              25,
              24,
              37,
              52,
              22,
              45,
              17,
              8,
              27,
              30,
              66,
              10,
              14,
              21,
              65,
              35,
              18,
              2,
              48,
              7,
              28,
              29,
              58,
              33,
              5,
              12,
              55,
              3,
              1,
              44,
              9,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "45",
          "1 -0.08",
          "10 -0.15",
          "11 -0.15",
          "12 0.03",
          "13 -0.15",
          "14 -0.15",
          "16 -0.09",
          "17 -0.18",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 0.33",
          "21 0.2",
          "22 0.04",
          "23 0.23",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.66",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.84",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.5",
          "6 0.51",
          "7 0.1",
          "8 0.37",
          "9 -0.14"
        }
      },
      {
        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 { 8, 10, 0 }
      },
      {
        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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 acceptor",
          "3 2 3 29 anion",
          "5 1 5 20 22 23 rings",
          "6 22 23 27 28 30 31 rings",
          "6 7 10 11 12 13 14 rings",
          "6 9 18 19 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}