PC-Compounds ::= {
  {
    id {
      id cid 2857552
    },
    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
      },
      element {
        s,
        f,
        f,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29
      },
      aid2 {
        4,
        5,
        18,
        29,
        29,
        29,
        7,
        8,
        12,
        10,
        9,
        11,
        30,
        10,
        31,
        32,
        13,
        14,
        15,
        16,
        17,
        21,
        22,
        23,
        33,
        24,
        34,
        19,
        35,
        20,
        36,
        19,
        20,
        37,
        38,
        26,
        39,
        27,
        40,
        25,
        41,
        25,
        42,
        43,
        28,
        44,
        28,
        45,
        46,
        47
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 6,
        top 9,
        bottom 11,
        below 30,
        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,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 51711, 10, -4 },
              { 71938, 10, -4 },
              { 56638, 10, -4 },
              { 53116, 10, -4 },
              { 57584, 10, -4 },
              { -6295, 10, -4 },
              { -15542, 10, -4 },
              { -1266, 10, -3 },
              { -26796, 10, -4 },
              { -27008, 10, -4 },
              { -13031, 10, -4 },
              { 7064, 10, -4 },
              { -39337, 10, -4 },
              { -13841, 10, -4 },
              { -12571, 10, -4 },
              { 16266, 10, -4 },
              { 12272, 10, -4 },
              { 3468, 10, -3 },
              { 29872, 10, -4 },
              { 25879, 10, -4 },
              { -51162, 10, -4 },
              { -3934, 10, -3 },
              { -14189, 10, -4 },
              { -1292, 10, -3 },
              { -13729, 10, -4 },
              { -62987, 10, -4 },
              { -51167, 10, -4 },
              { -6299, 10, -3 },
              { 58544, 10, -4 },
              { -7857, 10, -4 },
              { -27766, 10, -4 },
              { -34638, 10, -4 },
              { -14223, 10, -4 },
              { -12099, 10, -4 },
              { 13075, 10, -4 },
              { 5721, 10, -4 },
              { 36567, 10, -4 },
              { 29414, 10, -4 },
              { -51602, 10, -4 },
              { -3027, 10, -3 },
              { -14826, 10, -4 },
              { -126, 10, -2 },
              { -14012, 10, -4 },
              { -72192, 10, -4 },
              { -51174, 10, -4 },
              { -72197, 10, -4 },
              { 53809, 10, -4 }
            },
            y {
              { -13443, 10, -4 },
              { -5142, 10, -4 },
              { 9872, 10, -4 },
              { -27347, 10, -4 },
              { -8919, 10, -4 },
              { -359, 10, -4 },
              { -916, 10, -3 },
              { 10215, 10, -4 },
              { 4841, 10, -4 },
              { -6375, 10, -4 },
              { 23077, 10, -4 },
              { -3366, 10, -4 },
              { -13511, 10, -4 },
              { 35177, 10, -4 },
              { 22917, 10, -4 },
              { 3806, 10, -4 },
              { -13792, 10, -4 },
              { -9601, 10, -4 },
              { 733, 10, -4 },
              { -16865, 10, -4 },
              { -9953, 10, -4 },
              { -23914, 10, -4 },
              { 47177, 10, -4 },
              { 34919, 10, -4 },
              { 47049, 10, -4 },
              { -16799, 10, -4 },
              { -3076, 10, -3 },
              { -27201, 10, -4 },
              { -3276, 10, -4 },
              { 11569, 10, -4 },
              { 601, 10, -4 },
              { 12256, 10, -4 },
              { 35399, 10, -4 },
              { 13753, 10, -4 },
              { 12023, 10, -4 },
              { -19619, 10, -4 },
              { 6572, 10, -4 },
              { -24895, 10, -4 },
              { -1987, 10, -4 },
              { -26886, 10, -4 },
              { 56622, 10, -4 },
              { 34825, 10, -4 },
              { 56392, 10, -4 },
              { -14046, 10, -4 },
              { -38862, 10, -4 },
              { -32534, 10, -4 },
              { -574, 10, -3 }
            },
            z {
              { -2975, 10, -4 },
              { 10984, 10, -4 },
              { 7124, 10, -4 },
              { 1105, 10, -4 },
              { -1551, 10, -3 },
              { -3056, 10, -4 },
              { 1975, 10, -4 },
              { -11016, 10, -4 },
              { -13327, 10, -4 },
              { -336, 10, -3 },
              { -3404, 10, -4 },
              { -3032, 10, -4 },
              { -436, 10, -4 },
              { -10262, 10, -4 },
              { 10519, 10, -4 },
              { -11054, 10, -4 },
              { 501, 10, -3 },
              { -2995, 10, -4 },
              { -11038, 10, -4 },
              { 5029, 10, -4 },
              { -6927, 10, -4 },
              { 8855, 10, -4 },
              { -3161, 10, -4 },
              { 17618, 10, -4 },
              { 10778, 10, -4 },
              { -4125, 10, -4 },
              { 11656, 10, -4 },
              { 5165, 10, -4 },
              { 9859, 10, -4 },
              { -20775, 10, -4 },
              { -23383, 10, -4 },
              { -11582, 10, -4 },
              { -21119, 10, -4 },
              { 16311, 10, -4 },
              { -17402, 10, -4 },
              { 11455, 10, -4 },
              { -17292, 10, -4 },
              { 11434, 10, -4 },
              { -14285, 10, -4 },
              { 14054, 10, -4 },
              { -8485, 10, -4 },
              { 28475, 10, -4 },
              { 16308, 10, -4 },
              { -919, 10, -3 },
              { 18889, 10, -4 },
              { 7343, 10, -4 },
              { 19392, 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 "002B9A5000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 825327, 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 { 35541, 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 {
                  "102385 1 17908146477931725343",
                  "11411753 29 17846229804870302326",
                  "11456790 92 18337408114918915275",
                  "12166972 35 17603585274430463484",
                  "12342043 65 17272881760815527838",
                  "12516196 113 18411983602520162111",
                  "12760667 363 18408605859939684135",
                  "12788726 201 18263073336903500171",
                  "13073987 5 18341043001201820474",
                  "13383668 362 17766275762850948051",
                  "13631057 29 18335138670182227782",
                  "13955234 65 17763193836121044625",
                  "14068700 675 18187365454107054740",
                  "14068700 686 18342741771914292478",
                  "14347332 77 18337671906365780798",
                  "14394314 77 18411135866265366027",
                  "14713325 29 18198909097811701551",
                  "14955137 171 18268716176701092903",
                  "15131766 46 16055166173438170608",
                  "15338160 23 17846505785698229145",
                  "15878777 1 16110004036811978669",
                  "15927050 60 17331405783701156308",
                  "16087824 20 18265332804115218445",
                  "17844677 252 18271243816763142406",
                  "17980427 23 17632029619531134777",
                  "17980427 26 17551510381274171605",
                  "1813 80 18059029379340459503",
                  "20238998 120 18341330072120238105",
                  "21049683 271 18117847818140248533",
                  "21120745 212 18339941332683070221",
                  "21304303 172 18201165373836208913",
                  "21796203 349 17976575954333783323",
                  "22956985 138 17686899827390720459",
                  "23559900 14 17899131892039454287",
                  "23845131 108 17692541018216816961",
                  "249057 25 17894922785402942502",
                  "2747138 104 18411983585609097578",
                  "283562 15 18335700494822666771",
                  "3004659 81 17676487284582371575",
                  "3418910 222 18409172134730925852",
                  "3886686 26 17470136203885303194",
                  "4144715 1 18054791681381366810",
                  "437815 12 18411416246283489239",
                  "4408954 87 17270068021067557353",
                  "4409770 3 18190458260896239493",
                  "469060 322 18337122184642320377",
                  "497634 4 18115029593617817414",
                  "5104073 3 18196645208477812586",
                  "5219985 9 18410857694128477223",
                  "6004065 56 18267864076601443615",
                  "633830 44 12822996648348442470",
                  "7226269 152 18267580213939076933",
                  "7399639 24 17988647367703227038",
                  "77188 2 18339083795565865229",
                  "9962374 69 18054508282523902815"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56441, 10, -2 },
                  { 147, 10, -1 },
                  { 515, 10, -2 },
                  { 133, 10, -2 },
                  { 1272, 10, -2 },
                  { 797, 10, -2 },
                  { 8, 10, -2 },
                  { -172, 10, -1 },
                  { 192, 10, -2 },
                  { -574, 10, -2 },
                  { 173, 10, -2 },
                  { 13, 10, -2 },
                  { 56, 10, -2 },
                  { 71, 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 { 1226022, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 311, 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,
              12,
              13,
              10,
              11,
              5,
              7,
              2,
              4,
              9,
              8,
              3,
              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 {
          "43",
          "1 1.2",
          "10 0.3",
          "11 -0.14",
          "12 0.1",
          "13 0.09",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.01",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.79",
          "3 -0.34",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.65",
          "6 -0.43",
          "7 -0.49",
          "8 0.51",
          "9 0.06"
        }
      },
      {
        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 { 56, 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 {
          "7",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 acceptor",
          "5 6 7 8 9 10 rings",
          "6 11 14 15 23 24 25 rings",
          "6 12 16 17 18 19 20 rings",
          "6 13 21 22 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 1
    }
  }
}