PC-Compounds ::= {
  {
    id {
      id cid 17146663
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        2,
        3,
        8,
        17,
        24,
        27,
        23,
        10,
        10,
        14,
        15,
        22,
        23,
        44,
        27,
        12,
        13,
        16,
        28,
        14,
        29,
        30,
        15,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        18,
        19,
        20,
        40,
        21,
        41,
        22,
        42,
        22,
        43,
        24,
        25,
        26,
        45,
        27,
        46
      },
      order {
        double,
        double,
        single,
        single,
        single,
        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,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 38803, 10, -4 },
              { 42323, 10, -4 },
              { 41133, 10, -4 },
              { -44868, 10, -4 },
              { -22531, 10, -4 },
              { -7653, 10, -3 },
              { -57358, 10, -4 },
              { 45875, 10, -4 },
              { -18758, 10, -4 },
              { -64209, 10, -4 },
              { 51462, 10, -4 },
              { 52415, 10, -4 },
              { 53782, 10, -4 },
              { 42931, 10, -4 },
              { 44275, 10, -4 },
              { 61438, 10, -4 },
              { 21727, 10, -4 },
              { 15568, 10, -4 },
              { 14392, 10, -4 },
              { 2074, 10, -4 },
              { 899, 10, -4 },
              { -5262, 10, -4 },
              { -26705, 10, -4 },
              { -40835, 10, -4 },
              { -51357, 10, -4 },
              { -62576, 10, -4 },
              { -5811, 10, -3 },
              { 4136, 10, -3 },
              { 62704, 10, -4 },
              { 50042, 10, -4 },
              { 52383, 10, -4 },
              { 64146, 10, -4 },
              { 44351, 10, -4 },
              { 32627, 10, -4 },
              { 33966, 10, -4 },
              { 46703, 10, -4 },
              { 59598, 10, -4 },
              { 60563, 10, -4 },
              { 71748, 10, -4 },
              { 21093, 10, -4 },
              { 18989, 10, -4 },
              { -1899, 10, -4 },
              { -4694, 10, -4 },
              { -23413, 10, -4 },
              { -51034, 10, -4 },
              { -72642, 10, -4 }
            },
            y {
              { -17421, 10, -4 },
              { -2734, 10, -3 },
              { -19787, 10, -4 },
              { 2711, 10, -4 },
              { -9821, 10, -4 },
              { 13155, 10, -4 },
              { 11596, 10, -4 },
              { -2424, 10, -4 },
              { -4141, 10, -4 },
              { 10262, 10, -4 },
              { 25153, 10, -4 },
              { 13572, 10, -4 },
              { 19964, 10, -4 },
              { 2215, 10, -4 },
              { 8511, 10, -4 },
              { 36179, 10, -4 },
              { -13482, 10, -4 },
              { -15541, 10, -4 },
              { -831, 10, -3 },
              { -12428, 10, -4 },
              { -5198, 10, -4 },
              { -7256, 10, -4 },
              { -5485, 10, -4 },
              { -1664, 10, -4 },
              { -1638, 10, -4 },
              { 3055, 10, -4 },
              { 5563, 10, -4 },
              { 29423, 10, -4 },
              { 9755, 10, -4 },
              { 17137, 10, -4 },
              { 28091, 10, -4 },
              { 16494, 10, -4 },
              { -598, 10, -3 },
              { 5831, 10, -4 },
              { 12197, 10, -4 },
              { 4868, 10, -4 },
              { 40044, 10, -4 },
              { 44545, 10, -4 },
              { 32501, 10, -4 },
              { -19547, 10, -4 },
              { -6598, 10, -4 },
              { -14321, 10, -4 },
              { -1166, 10, -4 },
              { -471, 10, -4 },
              { -4619, 10, -4 },
              { 4415, 10, -4 }
            },
            z {
              { -6741, 10, -4 },
              { 3184, 10, -4 },
              { -20821, 10, -4 },
              { -1931, 10, -4 },
              { 2265, 10, -3 },
              { -12403, 10, -4 },
              { -23069, 10, -4 },
              { -2391, 10, -4 },
              { 367, 10, -4 },
              { -12508, 10, -4 },
              { 5188, 10, -4 },
              { 15208, 10, -4 },
              { -9063, 10, -4 },
              { 11481, 10, -4 },
              { -12414, 10, -4 },
              { 8654, 10, -4 },
              { -4632, 10, -4 },
              { 7713, 10, -4 },
              { -1531, 10, -3 },
              { 9378, 10, -4 },
              { -13644, 10, -4 },
              { -1299, 10, -4 },
              { 11933, 10, -4 },
              { 10286, 10, -4 },
              { 19144, 10, -4 },
              { 11904, 10, -4 },
              { -861, 10, -4 },
              { 5743, 10, -4 },
              { 15486, 10, -4 },
              { 253, 10, -2 },
              { -16288, 10, -4 },
              { -10097, 10, -4 },
              { 18598, 10, -4 },
              { 12235, 10, -4 },
              { -12433, 10, -4 },
              { -22445, 10, -4 },
              { 18734, 10, -4 },
              { 1642, 10, -4 },
              { 8267, 10, -4 },
              { 16166, 10, -4 },
              { -25002, 10, -4 },
              { 19242, 10, -4 },
              { -22049, 10, -4 },
              { -7911, 10, -4 },
              { 29528, 10, -4 },
              { 15598, 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 "0105A32700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 458954, 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 { 55933, 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 {
                  "10 15 17240770613661782677",
                  "10319926 262 16443354178342183385",
                  "10533779 1 17984971851094381640",
                  "10554248 39 17988924427237234023",
                  "10670039 82 15984281655306920528",
                  "11476731 99 18192695770742821293",
                  "11505856 67 17402338569497291790",
                  "12422481 6 14634856523105108907",
                  "12661589 4 12895353279136468460",
                  "12778500 126 17023172826314670176",
                  "13533116 47 18187933815830772978",
                  "13878862 14 18339913858109028668",
                  "14223995 32 16662033743825239853",
                  "14251764 30 10231749003344424993",
                  "14528608 73 16773801398004867746",
                  "14767858 380 16630526249945506217",
                  "14840074 17 17775569758092944781",
                  "15183329 4 15841836655184347633",
                  "16079462 125 18114181934587639367",
                  "18335252 114 18131635591385034036",
                  "1979834 28 15647044976569158744",
                  "20157964 124 18342739606907636702",
                  "20511986 3 17894905239944794467",
                  "20567600 234 18187651361310750985",
                  "21033648 29 17894351085989001201",
                  "21421861 104 13840265923037279994",
                  "21682296 61 9223240641395361569",
                  "21859007 373 17313656058535488845",
                  "23081809 10 16917072123023744387",
                  "23522609 53 16342885195089221779",
                  "23559900 14 17968114001171753878",
                  "23569943 247 10737548545567746993",
                  "249057 25 17060066891307374554",
                  "270888 7 18056479685254776352",
                  "2838139 119 18131639975744868192",
                  "328310 630 17918002646608216145",
                  "33382 64 8430320138542813624",
                  "3472631 163 17702951469339026284",
                  "34797466 226 18130798840854526159",
                  "3680242 22 12612746934846273184",
                  "397830 11 18263935482757906307",
                  "4072396 5 16080806706803509810",
                  "44249763 50 18114457950967138479",
                  "465052 167 8358265843409197000",
                  "504579 68 17060622183333860013",
                  "5104073 3 14924240347437152197",
                  "5470011 282 17988915666479467789",
                  "6898599 12 17844807177614148807"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50934, 10, -2 },
                  { 1944, 10, -2 },
                  { 259, 10, -2 },
                  { 195, 10, -2 },
                  { 2224, 10, -2 },
                  { 109, 10, -2 },
                  { 23, 10, -2 },
                  { 1415, 10, -2 },
                  { 238, 10, -2 },
                  { -676, 10, -2 },
                  { 5, 10, -2 },
                  { 182, 10, -2 },
                  { 5, 10, -2 },
                  { 225, 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 { 1070773, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2876, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              51,
              49,
              26,
              15,
              5,
              30,
              47,
              45,
              10,
              16,
              24,
              29,
              34,
              39,
              18,
              6,
              32,
              42,
              13,
              14,
              44,
              21,
              9,
              37,
              2,
              28,
              50,
              12,
              23,
              27,
              38,
              19,
              8,
              46,
              20,
              35,
              41,
              36,
              3,
              33,
              22,
              48,
              40,
              7,
              43,
              11,
              31,
              17,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 1.45",
          "10 0.96",
          "14 0.36",
          "15 0.36",
          "17 -0.01",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 0.12",
          "23 0.71",
          "24 0.05",
          "25 -0.15",
          "26 -0.15",
          "27 0.22",
          "3 -0.65",
          "4 -0.28",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "5 -0.57",
          "6 -0.52",
          "7 -0.52",
          "8 -0.85",
          "9 -0.55"
        }
      },
      {
        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 { 72, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 anion",
          "1 7 acceptor",
          "1 9 donor",
          "5 4 24 25 26 27 rings",
          "6 17 18 19 20 21 22 rings",
          "6 8 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 2
    }
  }
}