PC-Compounds ::= {
  {
    id {
      id cid 9718585
    },
    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
      },
      element {
        s,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        10,
        23,
        5,
        9,
        10,
        7,
        10,
        26,
        15,
        14,
        23,
        37,
        8,
        9,
        11,
        12,
        25,
        18,
        27,
        19,
        28,
        15,
        16,
        17,
        20,
        21,
        29,
        20,
        30,
        21,
        31,
        22,
        34,
        22,
        35,
        32,
        33,
        36,
        24,
        38,
        39,
        40
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop -1,
        lbottom 3,
        right 15,
        rtop 13,
        rbottom 29,
        parity same,
        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
        },
        conformers {
          {
            x {
              { 19861, 10, -4 },
              { -66358, 10, -4 },
              { 14336, 10, -4 },
              { 35852, 10, -4 },
              { 1081, 10, -4 },
              { -61561, 10, -4 },
              { 34506, 10, -4 },
              { 45868, 10, -4 },
              { 21455, 10, -4 },
              { 23082, 10, -4 },
              { 44044, 10, -4 },
              { 58499, 10, -4 },
              { -20055, 10, -4 },
              { -47659, 10, -4 },
              { -5372, 10, -4 },
              { -26397, 10, -4 },
              { -27224, 10, -4 },
              { 54851, 10, -4 },
              { 69307, 10, -4 },
              { -40295, 10, -4 },
              { -41123, 10, -4 },
              { 67482, 10, -4 },
              { -69809, 10, -4 },
              { -84371, 10, -4 },
              { 17087, 10, -4 },
              { 44603, 10, -4 },
              { 34332, 10, -4 },
              { 60194, 10, -4 },
              { -673, 10, -4 },
              { -2077, 10, -3 },
              { -22387, 10, -4 },
              { -44642, 10, -4 },
              { -46736, 10, -4 },
              { 53437, 10, -4 },
              { 7914, 10, -3 },
              { 75897, 10, -4 },
              { -66199, 10, -4 },
              { -86025, 10, -4 },
              { -90526, 10, -4 },
              { -87311, 10, -4 }
            },
            y {
              { -39476, 10, -4 },
              { 21985, 10, -4 },
              { -12946, 10, -4 },
              { -17358, 10, -4 },
              { -14045, 10, -4 },
              { -45, 10, -4 },
              { -3891, 10, -4 },
              { 5367, 10, -4 },
              { -1317, 10, -4 },
              { -23485, 10, -4 },
              { 18827, 10, -4 },
              { 711, 10, -4 },
              { -2412, 10, -4 },
              { -835, 10, -4 },
              { -3259, 10, -4 },
              { 9421, 10, -4 },
              { -13473, 10, -4 },
              { 27634, 10, -4 },
              { 9515, 10, -4 },
              { 10214, 10, -4 },
              { -12679, 10, -4 },
              { 22977, 10, -4 },
              { 1089, 10, -3 },
              { 7682, 10, -4 },
              { 8101, 10, -4 },
              { -2199, 10, -3 },
              { 22713, 10, -4 },
              { -9703, 10, -4 },
              { 5867, 10, -4 },
              { 18095, 10, -4 },
              { -22813, 10, -4 },
              { 19708, 10, -4 },
              { -21367, 10, -4 },
              { 38113, 10, -4 },
              { 5898, 10, -4 },
              { 29833, 10, -4 },
              { -8525, 10, -4 },
              { 5239, 10, -4 },
              { 16322, 10, -4 },
              { -81, 10, -3 }
            },
            z {
              { 5691, 10, -4 },
              { 4439, 10, -4 },
              { -501, 10, -4 },
              { 312, 10, -3 },
              { -1961, 10, -4 },
              { -2452, 10, -4 },
              { 18, 10, -3 },
              { -334, 10, -4 },
              { -1999, 10, -4 },
              { 2776, 10, -4 },
              { 2833, 10, -4 },
              { -3983, 10, -4 },
              { 157, 10, -4 },
              { -1576, 10, -4 },
              { 1086, 10, -4 },
              { 3569, 10, -4 },
              { -4104, 10, -4 },
              { 235, 10, -3 },
              { -4465, 10, -4 },
              { 2697, 10, -4 },
              { -4977, 10, -4 },
              { -1298, 10, -4 },
              { 505, 10, -4 },
              { -1754, 10, -4 },
              { -4926, 10, -4 },
              { 5244, 10, -4 },
              { 579, 10, -3 },
              { -6599, 10, -4 },
              { 5168, 10, -4 },
              { 6908, 10, -4 },
              { -6808, 10, -4 },
              { 5498, 10, -4 },
              { -8322, 10, -4 },
              { 4833, 10, -4 },
              { -7328, 10, -4 },
              { -1675, 10, -4 },
              { -5646, 10, -4 },
              { -12284, 10, -4 },
              { 903, 10, -4 },
              { 4478, 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 "00944B3900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 932344, 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 { 40597, 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 18040716970203894169",
                  "10165383 225 18260551139424110628",
                  "10411042 1 17833267524831664970",
                  "10554248 39 18056748833511142039",
                  "10595046 47 18341047437565082747",
                  "10670039 82 16056608616376215481",
                  "10835480 77 18334574634134505719",
                  "12107183 9 17548136628222049419",
                  "12236239 1 18343018904161926743",
                  "12788726 201 17417816084995482523",
                  "13248334 5 18265895766468485098",
                  "13533116 47 18190180092543297107",
                  "13631057 29 18197494237196725639",
                  "13668630 136 10879994653348250085",
                  "13685833 64 9223234048377767500",
                  "13955234 65 18188204282954198594",
                  "14142895 15 18410571825758737239",
                  "14394314 77 18269845233694651033",
                  "14461889 52 17894640279101441595",
                  "14528608 73 18341611555543821854",
                  "14565420 104 18260826012519428034",
                  "14931854 50 17916879010096689376",
                  "14933364 13 18412265047025569021",
                  "15183329 4 17917716802832185136",
                  "15276724 80 18338232640670036869",
                  "15419008 145 18188759536790312488",
                  "15475509 35 15936957528434403050",
                  "15690457 1 10881403153761317217",
                  "16993438 75 18044944707792378410",
                  "17980427 23 17024033842323794910",
                  "18335252 114 18272649043794042516",
                  "18335252 98 18335425682200166267",
                  "19427546 62 18408042931239670098",
                  "20157964 124 18409449154712785178",
                  "20281389 69 18259982656429536445",
                  "20642791 178 17970357128876594420",
                  "21033648 29 18266450087684227416",
                  "21049683 118 18191002695039647442",
                  "21150785 3 17775282777537327437",
                  "21298829 104 18410578379346951269",
                  "21585482 111 18263082128591454445",
                  "22224240 67 17967249818969768379",
                  "23522609 53 17774737368146194481",
                  "23559900 14 18272362122819795809",
                  "23845131 108 18260268577162265746",
                  "255183 451 17770788914443445454",
                  "335352 9 18410859872452324126",
                  "3472631 163 18272937141314593492",
                  "34797466 226 18060144215052851485",
                  "4073 2 18260833713422598731",
                  "4325135 7 18343865515288440997",
                  "4340502 62 16805319998775334682",
                  "445580 126 18411972573265406696",
                  "5385378 56 18187361013580791186",
                  "5758199 1 18335421287424859006",
                  "59682541 35 17967821565823158345",
                  "59682541 52 16558757810813419660",
                  "59755656 520 18261949765243647062",
                  "6328613 192 18343585127613845473",
                  "6438161 24 11815901128612588108",
                  "6697151 62 17249173962000975519"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47196, 10, -2 },
                  { 2199, 10, -2 },
                  { 311, 10, -2 },
                  { 69, 10, -2 },
                  { 2028, 10, -2 },
                  { 21, 10, -1 },
                  { 0, 10, 0 },
                  { -1773, 10, -2 },
                  { -129, 10, -2 },
                  { -402, 10, -2 },
                  { 63, 10, -2 },
                  { -4, 10, -2 },
                  { 5, 10, -2 },
                  { -7, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1011056, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 262, 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,
              8,
              7,
              4,
              6,
              2,
              5,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.38",
          "10 0.5",
          "11 -0.15",
          "12 -0.15",
          "13 0.09",
          "14 0.12",
          "15 0.3",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.57",
          "24 0.06",
          "25 0.15",
          "26 0.37",
          "27 0.15",
          "28 0.15",
          "29 0.06",
          "3 -0.11",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "4 -0.54",
          "5 -0.51",
          "6 -0.55",
          "7 0.08",
          "8 0.03",
          "9 -0.04"
        }
      },
      {
        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 { 5, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 donor",
          "5 3 4 7 9 10 rings",
          "6 13 14 16 17 20 21 rings",
          "6 8 11 12 18 19 22 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 8
    }
  }
}