PC-Compounds ::= {
  {
    id {
      id cid 19187798
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        14,
        17,
        19,
        18,
        20,
        18,
        22,
        25,
        21,
        17,
        19,
        36,
        19,
        21,
        37,
        10,
        11,
        15,
        26,
        12,
        27,
        28,
        14,
        29,
        30,
        13,
        31,
        32,
        14,
        16,
        33,
        34,
        35,
        17,
        18,
        38,
        39,
        40,
        22,
        23,
        24,
        41,
        25,
        42,
        43
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 15,
        below 26,
        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
        },
        conformers {
          {
            x {
              { -17973, 10, -4 },
              { 10285, 10, -4 },
              { -1709, 10, -4 },
              { -19869, 10, -4 },
              { 53531, 10, -4 },
              { 26306, 10, -4 },
              { 398, 10, -3 },
              { 26989, 10, -4 },
              { -57969, 10, -4 },
              { -56906, 10, -4 },
              { -45992, 10, -4 },
              { -44021, 10, -4 },
              { -32036, 10, -4 },
              { -3312, 10, -3 },
              { -59404, 10, -4 },
              { -18375, 10, -4 },
              { -9697, 10, -4 },
              { -13779, 10, -4 },
              { 13429, 10, -4 },
              { 3924, 10, -4 },
              { 32901, 10, -4 },
              { 47576, 10, -4 },
              { 56153, 10, -4 },
              { 68955, 10, -4 },
              { 66821, 10, -4 },
              { -67103, 10, -4 },
              { -57213, 10, -4 },
              { -65601, 10, -4 },
              { -45512, 10, -4 },
              { -47524, 10, -4 },
              { -42766, 10, -4 },
              { -44967, 10, -4 },
              { -67931, 10, -4 },
              { -50474, 10, -4 },
              { -61148, 10, -4 },
              { 8177, 10, -4 },
              { 33495, 10, -4 },
              { 5765, 10, -4 },
              { -2758, 10, -4 },
              { 13453, 10, -4 },
              { 53845, 10, -4 },
              { 78537, 10, -4 },
              { 73351, 10, -4 }
            },
            y {
              { 19248, 10, -4 },
              { 28092, 10, -4 },
              { -20963, 10, -4 },
              { -29927, 10, -4 },
              { 10773, 10, -4 },
              { -9181, 10, -4 },
              { 4852, 10, -4 },
              { 10875, 10, -4 },
              { 9899, 10, -4 },
              { -3419, 10, -4 },
              { 19144, 10, -4 },
              { -11225, 10, -4 },
              { -2267, 10, -4 },
              { 11477, 10, -4 },
              { 7571, 10, -4 },
              { -6393, 10, -4 },
              { 4294, 10, -4 },
              { -20027, 10, -4 },
              { 14107, 10, -4 },
              { -34032, 10, -4 },
              { -152, 10, -4 },
              { 17, 10, -3 },
              { -862, 10, -3 },
              { -3042, 10, -4 },
              { 8748, 10, -4 },
              { 15023, 10, -4 },
              { -1173, 10, -4 },
              { -9763, 10, -4 },
              { 27379, 10, -4 },
              { 23611, 10, -4 },
              { -19056, 10, -4 },
              { -16213, 10, -4 },
              { 1029, 10, -4 },
              { 3002, 10, -4 },
              { 17061, 10, -4 },
              { -4098, 10, -4 },
              { 17697, 10, -4 },
              { -38525, 10, -4 },
              { -40325, 10, -4 },
              { -33023, 10, -4 },
              { -17888, 10, -4 },
              { -7107, 10, -4 },
              { 16425, 10, -4 }
            },
            z {
              { -441, 10, -4 },
              { 14588, 10, -4 },
              { 8634, 10, -4 },
              { -2309, 10, -4 },
              { 1936, 10, -4 },
              { -8018, 10, -4 },
              { 63, 10, -3 },
              { 3698, 10, -4 },
              { -3528, 10, -4 },
              { 4237, 10, -4 },
              { -358, 10, -4 },
              { 1178, 10, -4 },
              { 884, 10, -4 },
              { -54, 10, -4 },
              { -18605, 10, -4 },
              { 1217, 10, -4 },
              { 574, 10, -4 },
              { 2159, 10, -4 },
              { 5856, 10, -4 },
              { 10193, 10, -4 },
              { -2867, 10, -4 },
              { -3632, 10, -4 },
              { -9114, 10, -4 },
              { -6807, 10, -4 },
              { -52, 10, -4 },
              { -229, 10, -4 },
              { 14985, 10, -4 },
              { 214, 10, -3 },
              { -7581, 10, -4 },
              { 9553, 10, -4 },
              { 8745, 10, -4 },
              { -8542, 10, -4 },
              { -20703, 10, -4 },
              { -2298, 10, -3 },
              { -23789, 10, -4 },
              { -1759, 10, -4 },
              { 7537, 10, -4 },
              { 39, 10, -3 },
              { 16143, 10, -4 },
              { 15453, 10, -4 },
              { -14165, 10, -4 },
              { -9703, 10, -4 },
              { 3837, 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 "0124C85600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 60688, 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 { 4576, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10411042 1 17904486560622064347",
                  "107951 10 17313107453303870739",
                  "10835480 77 18270396213489243888",
                  "10906281 52 17987259814136052568",
                  "11315181 36 18411425024495269096",
                  "11646440 116 18201447981692476920",
                  "12011746 2 18411979156775037885",
                  "12236239 1 17022620879587048936",
                  "12516196 113 17703789215362982488",
                  "12788726 201 18201158728989033128",
                  "12838862 33 18336529573665760340",
                  "13257819 101 16661191560888959591",
                  "13402501 40 18342741818942297332",
                  "13544592 145 18342172310320906473",
                  "14251752 14 18260263027852645084",
                  "14790565 3 18337956671070844081",
                  "14931854 50 18341049614448896452",
                  "15099037 51 18412546517760033841",
                  "15183329 4 18410572860165496800",
                  "15849732 13 17749111097090734565",
                  "15927050 60 18407759244017776875",
                  "18608769 82 18336271249185475579",
                  "20567600 254 18260264131569894407",
                  "20642791 13 17988090971970489552",
                  "21267235 1 18410296952162623545",
                  "21279426 13 18410860936628754486",
                  "21360443 120 17967537844515865522",
                  "22122407 14 15285653053080858629",
                  "2215653 11 18202843258006513156",
                  "23402539 116 18411979174049820341",
                  "23559900 14 18200305649220011304",
                  "249057 3 18187651323595295836",
                  "3004659 81 18335423444421536182",
                  "3178227 256 18336561468731042201",
                  "335352 9 18413108377340472885",
                  "3383291 50 18340770424448067483",
                  "340366 18 17895482526219436204",
                  "350125 39 18409448064429544945",
                  "4015057 19 17916576673682996449",
                  "4073 2 18188776175656523730",
                  "437815 12 17989208148571842072",
                  "5265222 85 18189909776017559508",
                  "5283173 99 18411983529648220904",
                  "57527306 92 16226045587115067988",
                  "59755656 215 18412544284334868206",
                  "59755656 520 18408316688017524087",
                  "6138700 20 18340489980389601310",
                  "7226269 152 18342462534050969056",
                  "9709674 26 18053660557902534474"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48875, 10, -2 },
                  { 1606, 10, -2 },
                  { 285, 10, -2 },
                  { 104, 10, -2 },
                  { 1426, 10, -2 },
                  { 152, 10, -2 },
                  { 11, 10, -2 },
                  { -297, 10, -2 },
                  { 56, 10, -1 },
                  { -88, 10, -2 },
                  { -115, 10, -2 },
                  { -39, 10, -2 },
                  { -13, 10, -2 },
                  { 103, 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 { 1021571, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 279, 10, 0 }
              }
            }
          }
        },
        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,
              40,
              37,
              33,
              65,
              22,
              25,
              51,
              27,
              57,
              11,
              70,
              63,
              43,
              23,
              6,
              13,
              47,
              12,
              64,
              68,
              41,
              30,
              35,
              14,
              62,
              10,
              58,
              60,
              56,
              32,
              34,
              8,
              3,
              39,
              24,
              26,
              45,
              53,
              67,
              46,
              69,
              49,
              61,
              48,
              42,
              18,
              66,
              15,
              38,
              31,
              4,
              55,
              52,
              5,
              20,
              50,
              36,
              59,
              7,
              44,
              19,
              29,
              16,
              54,
              9,
              2,
              21,
              28,
              17
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.08",
          "11 0.18",
          "12 0.18",
          "13 -0.18",
          "14 -0.14",
          "16 -0.09",
          "17 0.1",
          "18 0.81",
          "19 0.5",
          "2 -0.38",
          "20 0.28",
          "21 0.71",
          "22 0.05",
          "23 -0.15",
          "24 -0.15",
          "25 -0.01",
          "3 -0.43",
          "36 0.37",
          "37 0.37",
          "4 -0.57",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.28",
          "6 -0.57",
          "7 -0.49",
          "8 -0.49"
        }
      },
      {
        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 { 78, 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 {
          "9",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "5 1 13 14 16 17 rings",
          "5 5 22 23 24 25 rings",
          "6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 11
    }
  }
}