PC-Compounds ::= {
  {
    id {
      id cid 1068324
    },
    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 {
        br,
        s,
        o,
        o,
        o,
        o,
        o,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24
      },
      aid2 {
        25,
        12,
        17,
        9,
        13,
        18,
        20,
        18,
        19,
        21,
        25,
        17,
        19,
        36,
        10,
        14,
        15,
        11,
        26,
        27,
        12,
        16,
        13,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        17,
        18,
        21,
        22,
        37,
        38,
        23,
        39,
        40,
        41,
        24,
        42,
        25,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 62068, 10, -4 },
              { -9611, 10, -4 },
              { -48676, 10, -4 },
              { 6517, 10, -4 },
              { -15114, 10, -4 },
              { 16756, 10, -4 },
              { 37905, 10, -4 },
              { 11709, 10, -4 },
              { -49391, 10, -4 },
              { -37067, 10, -4 },
              { -24524, 10, -4 },
              { -25036, 10, -4 },
              { -37603, 10, -4 },
              { -50793, 10, -4 },
              { -62093, 10, -4 },
              { -11101, 10, -4 },
              { -1975, 10, -4 },
              { -7129, 10, -4 },
              { 20135, 10, -4 },
              { 1116, 10, -3 },
              { 34693, 10, -4 },
              { 26294, 10, -4 },
              { 45045, 10, -4 },
              { 56353, 10, -4 },
              { 5148, 10, -3 },
              { -38106, 10, -4 },
              { -36524, 10, -4 },
              { -39475, 10, -4 },
              { -37203, 10, -4 },
              { -41792, 10, -4 },
              { -59022, 10, -4 },
              { -52726, 10, -4 },
              { -6179, 10, -3 },
              { -63415, 10, -4 },
              { -70974, 10, -4 },
              { 16135, 10, -4 },
              { 723, 10, -3 },
              { 7652, 10, -4 },
              { 30199, 10, -4 },
              { 30349, 10, -4 },
              { 29929, 10, -4 },
              { 44952, 10, -4 },
              { 66738, 10, -4 }
            },
            y {
              { -15324, 10, -4 },
              { 20462, 10, -4 },
              { 12776, 10, -4 },
              { -20975, 10, -4 },
              { -28559, 10, -4 },
              { 28112, 10, -4 },
              { 443, 10, -4 },
              { 5093, 10, -4 },
              { 131, 10, -4 },
              { -8552, 10, -4 },
              { -456, 10, -4 },
              { 13316, 10, -4 },
              { 21299, 10, -4 },
              { 2159, 10, -4 },
              { -677, 10, -3 },
              { -5218, 10, -4 },
              { 5118, 10, -4 },
              { -19072, 10, -4 },
              { 16326, 10, -4 },
              { -3452, 10, -3 },
              { 13352, 10, -4 },
              { -3454, 10, -3 },
              { 21752, 10, -4 },
              { 13253, 10, -4 },
              { 393, 10, -4 },
              { -1241, 10, -3 },
              { -17146, 10, -4 },
              { 25911, 10, -4 },
              { 29255, 10, -4 },
              { 6514, 10, -4 },
              { 9046, 10, -4 },
              { -7331, 10, -4 },
              { -7884, 10, -4 },
              { -1668, 10, -3 },
              { -74, 10, -3 },
              { -4056, 10, -4 },
              { -3957, 10, -3 },
              { -39706, 10, -4 },
              { -44752, 10, -4 },
              { -2933, 10, -3 },
              { -29223, 10, -4 },
              { 32555, 10, -4 },
              { 16227, 10, -4 }
            },
            z {
              { 1274, 10, -4 },
              { -1387, 10, -4 },
              { -5191, 10, -4 },
              { -612, 10, -4 },
              { -1064, 10, -4 },
              { -178, 10, -4 },
              { 328, 10, -4 },
              { -744, 10, -4 },
              { 1758, 10, -4 },
              { -1869, 10, -4 },
              { -1495, 10, -4 },
              { -1711, 10, -4 },
              { -1762, 10, -4 },
              { 16931, 10, -4 },
              { -3402, 10, -4 },
              { -1145, 10, -4 },
              { -1052, 10, -4 },
              { -949, 10, -4 },
              { -333, 10, -4 },
              { -399, 10, -4 },
              { 253, 10, -4 },
              { -42, 10, -4 },
              { 727, 10, -4 },
              { 1164, 10, -4 },
              { 899, 10, -4 },
              { -12097, 10, -4 },
              { 4899, 10, -4 },
              { 799, 10, -3 },
              { -9269, 10, -4 },
              { 21382, 10, -4 },
              { 1916, 10, -3 },
              { 22048, 10, -4 },
              { -14302, 10, -4 },
              { 1064, 10, -4 },
              { -118, 10, -3 },
              { -66, 10, -3 },
              { 8492, 10, -4 },
              { -9389, 10, -4 },
              { 113, 10, -4 },
              { -8778, 10, -4 },
              { 8812, 10, -4 },
              { 776, 10, -4 },
              { 1615, 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 "00104D2400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 548613, 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 { 50808, 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 {
                  "10050765 1 18266457599755860725",
                  "10411042 1 17762336907967088182",
                  "10939801 23 18335691747155634810",
                  "11578080 2 16662314089082840567",
                  "11963148 33 18262793103436868171",
                  "12236239 1 17917713517698849569",
                  "12592029 89 18410295796057032266",
                  "12838862 33 18338496622170584368",
                  "12925494 130 18123183498608853353",
                  "13140716 1 18051421952903765153",
                  "13402501 40 18410293584576058054",
                  "13533116 47 18202846548331205112",
                  "138480 1 17906451031043554726",
                  "13862211 1 18411135839956965749",
                  "14028597 1 17703522003539827683",
                  "14617045 38 18409737270463010716",
                  "14784336 7 17987789838943730889",
                  "14790565 3 18410859879808434024",
                  "14866123 147 18338513165615014578",
                  "15042514 8 18191871343416568155",
                  "15183329 4 18412546513802553244",
                  "15196674 1 18410572894709981316",
                  "15927050 60 18411699910934664671",
                  "1813 80 16950279616197856036",
                  "19591789 44 18267021837613784883",
                  "20028762 73 18201153346936237551",
                  "20721686 56 18264492789525668754",
                  "21033648 29 18338781399497935953",
                  "21197605 99 18341051912394186206",
                  "21236236 1 18269273641954948863",
                  "21267235 1 18410016520457011156",
                  "21279426 13 18339360743298503332",
                  "21478907 32 17691403431561413415",
                  "21682296 61 18339931402612725462",
                  "21781051 124 17969808408318817955",
                  "22182313 1 17968934180810462423",
                  "23402539 116 18271801367378501829",
                  "23559900 14 17978221669541801499",
                  "3004659 81 18333733499450171828",
                  "3178227 256 18338528537945941481",
                  "3298306 158 18411697660602831998",
                  "335352 9 18410855473815060302",
                  "3383291 50 18408600353797093866",
                  "338550 245 18335143111484178990",
                  "350125 39 18338234851780894388",
                  "3680242 22 18336826390956879138",
                  "38695281 34 18272368659317259503",
                  "4073 2 18115870879486024784",
                  "4093350 32 17131278943902826527",
                  "474229 33 18410012173912969997",
                  "5104073 3 18268427013569204392",
                  "5265222 85 18193007134886372916",
                  "532947 4 18340209574780892598",
                  "5385378 56 18340778056583333739",
                  "59755656 215 18408603638855640079",
                  "6138700 20 18338235956257785758",
                  "9996256 80 18342457075474505367"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48995, 10, -2 },
                  { 1389, 10, -2 },
                  { 356, 10, -2 },
                  { 75, 10, -2 },
                  { 25, 10, -1 },
                  { 238, 10, -2 },
                  { -2, 10, -1 },
                  { -144, 10, -2 },
                  { -126, 10, -2 },
                  { 282, 10, -2 },
                  { 17, 10, -2 },
                  { -67, 10, -2 },
                  { -3, 10, -2 },
                  { 4, 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 { 1026244, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2833, 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,
              46,
              7,
              51,
              12,
              47,
              33,
              14,
              38,
              59,
              62,
              19,
              23,
              15,
              44,
              55,
              29,
              30,
              37,
              32,
              42,
              49,
              53,
              36,
              61,
              27,
              10,
              24,
              9,
              39,
              54,
              25,
              52,
              8,
              18,
              41,
              35,
              16,
              56,
              43,
              4,
              11,
              17,
              50,
              48,
              60,
              2,
              6,
              40,
              58,
              28,
              34,
              26,
              20,
              57,
              21,
              22,
              5,
              31,
              13,
              3,
              45
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.06",
          "10 0.18",
          "11 -0.18",
          "12 -0.14",
          "13 0.46",
          "16 -0.09",
          "17 0.1",
          "18 0.81",
          "19 0.71",
          "2 -0.08",
          "20 0.28",
          "21 0.05",
          "23 -0.15",
          "24 -0.15",
          "25 0.2",
          "3 -0.56",
          "36 0.37",
          "4 -0.43",
          "42 0.15",
          "43 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.28",
          "8 -0.49",
          "9 0.28"
        }
      },
      {
        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 { 68, 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 {
          "10",
          "1 1 hydrophobe",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "3 9 14 15 hydrophobe",
          "5 2 11 12 16 17 rings",
          "5 7 21 23 24 25 rings",
          "6 3 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 4
    }
  }
}