PC-Compounds ::= {
  {
    id {
      id cid 68684665
    },
    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,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        8,
        12,
        10,
        17,
        7,
        11,
        27,
        10,
        13,
        29,
        17,
        42,
        43,
        8,
        10,
        25,
        9,
        26,
        15,
        16,
        14,
        17,
        28,
        13,
        18,
        19,
        30,
        31,
        32,
        20,
        33,
        21,
        34,
        22,
        35,
        23,
        36,
        24,
        37,
        24,
        38,
        23,
        39,
        40,
        41
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 10,
        bottom 8,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 9,
        bottom 7,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 14,
        bottom 17,
        below 28,
        parity clockwise,
        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 {
              { -12806, 10, -4 },
              { 4192, 10, -4 },
              { 33688, 10, -4 },
              { 12586, 10, -4 },
              { -17511, 10, -4 },
              { 19886, 10, -4 },
              { 197, 10, -4 },
              { 1534, 10, -4 },
              { 14456, 10, -4 },
              { -3945, 10, -4 },
              { 9658, 10, -4 },
              { -26498, 10, -4 },
              { -27821, 10, -4 },
              { 4744, 10, -4 },
              { 15055, 10, -4 },
              { 25681, 10, -4 },
              { 22372, 10, -4 },
              { -37408, 10, -4 },
              { -40188, 10, -4 },
              { 26879, 10, -4 },
              { 37506, 10, -4 },
              { -49463, 10, -4 },
              { -50899, 10, -4 },
              { 38105, 10, -4 },
              { -768, 10, -3 },
              { 1512, 10, -4 },
              { 17382, 10, -4 },
              { 2066, 10, -4 },
              { -20483, 10, -4 },
              { 11976, 10, -4 },
              { 3484, 10, -4 },
              { -489, 10, -3 },
              { 669, 10, -3 },
              { 25361, 10, -4 },
              { -36771, 10, -4 },
              { -41485, 10, -4 },
              { 27379, 10, -4 },
              { 46242, 10, -4 },
              { -57809, 10, -4 },
              { -60342, 10, -4 },
              { 47318, 10, -4 },
              { 10497, 10, -4 },
              { 27514, 10, -4 }
            },
            y {
              { 21334, 10, -4 },
              { -6584, 10, -4 },
              { -29444, 10, -4 },
              { -11614, 10, -4 },
              { -3846, 10, -4 },
              { -45426, 10, -4 },
              { -3879, 10, -4 },
              { 10342, 10, -4 },
              { 17534, 10, -4 },
              { -4568, 10, -4 },
              { -25821, 10, -4 },
              { 9836, 10, -4 },
              { -49, 10, -4 },
              { -29548, 10, -4 },
              { 25292, 10, -4 },
              { 16356, 10, -4 },
              { -3347, 10, -3 },
              { 12543, 10, -4 },
              { -6452, 10, -4 },
              { 31874, 10, -4 },
              { 22936, 10, -4 },
              { 5676, 10, -4 },
              { -3716, 10, -4 },
              { 30696, 10, -4 },
              { -8729, 10, -4 },
              { 9403, 10, -4 },
              { -8869, 10, -4 },
              { -28669, 10, -4 },
              { -7366, 10, -4 },
              { -26668, 10, -4 },
              { -4041, 10, -3 },
              { -25029, 10, -4 },
              { 26165, 10, -4 },
              { 10439, 10, -4 },
              { 20271, 10, -4 },
              { -13905, 10, -4 },
              { 37842, 10, -4 },
              { 22033, 10, -4 },
              { 7891, 10, -4 },
              { -8916, 10, -4 },
              { 35806, 10, -4 },
              { -48695, 10, -4 },
              { -51489, 10, -4 }
            },
            z {
              { -4105, 10, -4 },
              { 21912, 10, -4 },
              { -3284, 10, -4 },
              { -3351, 10, -4 },
              { 15458, 10, -4 },
              { 5726, 10, -4 },
              { -1812, 10, -4 },
              { -7519, 10, -4 },
              { -3819, 10, -4 },
              { 12867, 10, -4 },
              { -4021, 10, -4 },
              { -3332, 10, -4 },
              { 6585, 10, -4 },
              { -17952, 10, -4 },
              { 7757, 10, -4 },
              { -12014, 10, -4 },
              { -69, 10, -3 },
              { -11759, 10, -4 },
              { 8343, 10, -4 },
              { 1114, 10, -3 },
              { -8633, 10, -4 },
              { -10293, 10, -4 },
              { -148, 10, -4 },
              { 2944, 10, -4 },
              { -7679, 10, -4 },
              { -18471, 10, -4 },
              { -11913, 10, -4 },
              { 3375, 10, -4 },
              { 24527, 10, -4 },
              { -25678, 10, -4 },
              { -18754, 10, -4 },
              { -2047, 10, -3 },
              { 14625, 10, -4 },
              { -21122, 10, -4 },
              { -19396, 10, -4 },
              { 16163, 10, -4 },
              { 20201, 10, -4 },
              { -15022, 10, -4 },
              { -16879, 10, -4 },
              { 1165, 10, -4 },
              { 5586, 10, -4 },
              { 7765, 10, -4 },
              { 8556, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04180B7900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 870476, 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 { 45679, 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 {
                  "10074138 170 17476327957751655232",
                  "10764073 3 17171485876337965456",
                  "107951 10 17314238928848006536",
                  "1100329 8 18413107286450726998",
                  "121448 382 17768796903830302309",
                  "12160290 23 17262185999093695414",
                  "12236239 1 15266520537256452180",
                  "12293681 25 17678481825109521987",
                  "12553582 1 17836669430248686919",
                  "12592029 89 18341051903597711088",
                  "12730499 353 18339370759631508281",
                  "12788726 201 17184481910351924422",
                  "12839892 36 18192422189730007043",
                  "12969540 114 18196646509093618053",
                  "13004483 165 17618495480953243831",
                  "13149001 5 17612012799182386725",
                  "133893 2 18192173545351464144",
                  "13540713 4 18040999506396372253",
                  "13681431 1 18125728889490571206",
                  "13955234 65 18412263930724378091",
                  "14863182 85 18116728485195865621",
                  "14955137 171 18339629054674990994",
                  "15502722 9 18411140233966836069",
                  "15927050 60 18197214957258974798",
                  "17980427 23 17844249518996943875",
                  "1813 80 17772757056655811519",
                  "18915476 22 18409457998509247507",
                  "19591789 44 18267307719153172910",
                  "20028762 73 17693948788210805751",
                  "20197701 30 18127974315504223886",
                  "20600515 1 17179928892736154328",
                  "20691752 17 14692564412611747013",
                  "21033648 29 18125997406504601193",
                  "21120745 212 17550120164837303742",
                  "21304303 282 17407078494682515820",
                  "22182313 1 17822584862885842505",
                  "22956985 138 18260264118811956930",
                  "23419403 2 17753931295921609592",
                  "23557571 272 17476356102551019750",
                  "23559900 14 18265884766576074747",
                  "23598288 3 17175193726037018564",
                  "3298306 158 18337114557254733660",
                  "3729539 64 18270422533037570316",
                  "495365 180 18340200894794438160",
                  "5265222 85 18046357585541465244",
                  "532947 4 18411985754461794598",
                  "59755656 215 18335423469527039965",
                  "633830 44 17773899642769295393",
                  "6669772 16 18270123538820654812",
                  "7364860 26 18411417280616090541",
                  "81228 2 17114958690626322826"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47108, 10, -2 },
                  { 782, 10, -2 },
                  { 481, 10, -2 },
                  { 145, 10, -2 },
                  { 728, 10, -2 },
                  { 557, 10, -2 },
                  { 24, 10, -2 },
                  { -441, 10, -2 },
                  { -96, 10, -2 },
                  { -695, 10, -2 },
                  { -22, 10, -2 },
                  { 13, 10, -2 },
                  { 14, 10, -2 },
                  { 79, 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 { 995175, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2627, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              16,
              6,
              11,
              20,
              5,
              8,
              19,
              21,
              3,
              14,
              17,
              12,
              15,
              2,
              9,
              22,
              10,
              7,
              13,
              18,
              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 {
          "36",
          "1 -0.33",
          "10 0.57",
          "11 0.33",
          "12 0.1",
          "13 0.12",
          "15 -0.15",
          "16 -0.15",
          "17 0.57",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "27 0.36",
          "29 0.37",
          "3 -0.57",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.9",
          "40 0.15",
          "41 0.15",
          "42 0.37",
          "43 0.37",
          "5 -0.55",
          "6 -0.8",
          "7 0.33",
          "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 { 48, 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 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "6 12 13 18 19 22 23 rings",
          "6 9 15 16 20 21 24 rings",
          "7 1 5 7 8 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}