PC-Compounds ::= {
  {
    id {
      id cid 49792474
    },
    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
      },
      element {
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26
      },
      aid2 {
        6,
        14,
        12,
        9,
        12,
        34,
        21,
        26,
        6,
        8,
        11,
        7,
        12,
        13,
        14,
        15,
        10,
        27,
        28,
        16,
        29,
        30,
        17,
        31,
        17,
        32,
        33,
        18,
        21,
        19,
        20,
        35,
        24,
        36,
        22,
        37,
        23,
        38,
        39,
        25,
        40,
        25,
        41,
        26,
        42,
        43,
        44
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          44
        },
        conformers {
          {
            x {
              { -1809, 10, -4 },
              { -26251, 10, -4 },
              { -25087, 10, -4 },
              { 49153, 10, -4 },
              { 16813, 10, -4 },
              { 2917, 10, -4 },
              { -4875, 10, -4 },
              { 2065, 10, -3 },
              { -39328, 10, -4 },
              { -45671, 10, -4 },
              { 23538, 10, -4 },
              { -19351, 10, -4 },
              { 2019, 10, -4 },
              { 9003, 10, -4 },
              { 33622, 10, -4 },
              { -3972, 10, -3 },
              { 1597, 10, -3 },
              { 43112, 10, -4 },
              { -45177, 10, -4 },
              { -28755, 10, -4 },
              { 37106, 10, -4 },
              { -39669, 10, -4 },
              { -23246, 10, -4 },
              { 55618, 10, -4 },
              { -28704, 10, -4 },
              { 58118, 10, -4 },
              { -4408, 10, -3 },
              { -40762, 10, -4 },
              { -44585, 10, -4 },
              { -56473, 10, -4 },
              { 34373, 10, -4 },
              { -3431, 10, -4 },
              { 6762, 10, -4 },
              { -19043, 10, -4 },
              { 21051, 10, -4 },
              { 40928, 10, -4 },
              { -53706, 10, -4 },
              { -24441, 10, -4 },
              { 30195, 10, -4 },
              { -43914, 10, -4 },
              { -14711, 10, -4 },
              { 63168, 10, -4 },
              { -24413, 10, -4 },
              { 67717, 10, -4 }
            },
            y {
              { 6, 10, -3 },
              { -32228, 10, -4 },
              { -13545, 10, -4 },
              { 22842, 10, -4 },
              { -1251, 10, -3 },
              { -12604, 10, -4 },
              { -24116, 10, -4 },
              { 1083, 10, -4 },
              { -11955, 10, -4 },
              { -2964, 10, -4 },
              { -24729, 10, -4 },
              { -23708, 10, -4 },
              { -36152, 10, -4 },
              { 8272, 10, -4 },
              { 7163, 10, -4 },
              { 10901, 10, -4 },
              { -3648, 10, -3 },
              { 3657, 10, -4 },
              { 20997, 10, -4 },
              { 13617, 10, -4 },
              { 16723, 10, -4 },
              { 33811, 10, -4 },
              { 26429, 10, -4 },
              { 9732, 10, -4 },
              { 36526, 10, -4 },
              { 19176, 10, -4 },
              { -21821, 10, -4 },
              { -7735, 10, -4 },
              { -753, 10, -3 },
              { -2273, 10, -4 },
              { -25174, 10, -4 },
              { -45532, 10, -4 },
              { 18759, 10, -4 },
              { -6955, 10, -4 },
              { -45993, 10, -4 },
              { -3761, 10, -4 },
              { 18997, 10, -4 },
              { 5865, 10, -4 },
              { 199, 10, -2 },
              { 41671, 10, -4 },
              { 28545, 10, -4 },
              { 7162, 10, -4 },
              { 46501, 10, -4 },
              { 24206, 10, -4 }
            },
            z {
              { 1819, 10, -4 },
              { -6127, 10, -4 },
              { 7558, 10, -4 },
              { -887, 10, -3 },
              { -54, 10, -3 },
              { 9, 10, -3 },
              { -922, 10, -4 },
              { 905, 10, -4 },
              { 9441, 10, -4 },
              { -1144, 10, -4 },
              { -2307, 10, -4 },
              { -206, 10, -4 },
              { -2675, 10, -4 },
              { 2299, 10, -4 },
              { 1001, 10, -4 },
              { -142, 10, -3 },
              { -3358, 10, -4 },
              { 1054, 10, -3 },
              { 6508, 10, -4 },
              { -9602, 10, -4 },
              { -8403, 10, -4 },
              { 6253, 10, -4 },
              { -9856, 10, -4 },
              { 10386, 10, -4 },
              { -1929, 10, -4 },
              { 561, 10, -4 },
              { 9233, 10, -4 },
              { 19449, 10, -4 },
              { -11069, 10, -4 },
              { 653, 10, -4 },
              { -2869, 10, -4 },
              { -3504, 10, -4 },
              { 3666, 10, -4 },
              { 12373, 10, -4 },
              { -4719, 10, -4 },
              { 18183, 10, -4 },
              { 12938, 10, -4 },
              { -15878, 10, -4 },
              { -1616, 10, -3 },
              { 1243, 10, -3 },
              { -16231, 10, -4 },
              { 17726, 10, -4 },
              { -2126, 10, -4 },
              { 7, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F7C5DA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 629387, 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 { 407, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10165383 225 18201167624050601057",
                  "10411042 1 17618222149197992827",
                  "10670039 82 18334871536333395348",
                  "11135609 187 18264756689754797133",
                  "11513181 2 18200877271160608367",
                  "12107183 9 18263066748798208290",
                  "12390115 104 18341062873197762968",
                  "12422481 6 17968085375219559124",
                  "12596602 18 16951120802078808673",
                  "12788726 201 17975427020405880348",
                  "12978246 48 18335420196508921216",
                  "13140716 1 17904203976757028283",
                  "13757389 114 17979932823552154798",
                  "13773456 30 17827617181114049517",
                  "14068700 675 17699003217641788471",
                  "14251764 38 18335981948123801529",
                  "14251764 75 18056489340035582217",
                  "14466204 15 18412257359477396736",
                  "14508225 48 17478881045057713663",
                  "14713325 29 18336266854943282331",
                  "14790565 3 18410296951788291472",
                  "15021287 119 17312813884601379300",
                  "16087824 20 18341329003512339975",
                  "17818456 19 18190744335329042268",
                  "18785283 64 18119810214314483454",
                  "19611394 137 17681846442444575547",
                  "20101258 96 17470179514182489178",
                  "21033648 29 18201144547038969168",
                  "21033650 10 18118989085766798942",
                  "21756936 100 18271516572529208340",
                  "21796203 349 16901068524606135650",
                  "23559900 14 18053378799727423346",
                  "3117164 225 18116700834307710274",
                  "350125 39 18337957797064314950",
                  "469060 322 18193578846345841843",
                  "5047190 48 18408324376066876012",
                  "5104073 3 18262806146956108091",
                  "6287921 2 18118134575700010045",
                  "6371009 1 18338220674099638460",
                  "6700243 42 17335381540685853142",
                  "7808743 9 18411416241181238152",
                  "9862522 239 18339633529429864078",
                  "9981440 41 18408041810231724195"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51337, 10, -2 },
                  { 113, 10, -1 },
                  { 498, 10, -2 },
                  { 93, 10, -2 },
                  { 632, 10, -2 },
                  { 175, 10, -2 },
                  { -3, 10, -2 },
                  { -1065, 10, -2 },
                  { -165, 10, -2 },
                  { -205, 10, -2 },
                  { 73, 10, -2 },
                  { 9, 10, -2 },
                  { -28, 10, -2 },
                  { 3, 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 { 1138511, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2744, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              72,
              70,
              23,
              14,
              76,
              60,
              69,
              45,
              22,
              83,
              39,
              65,
              6,
              17,
              30,
              53,
              38,
              67,
              85,
              77,
              57,
              42,
              36,
              55,
              73,
              10,
              21,
              62,
              84,
              43,
              58,
              87,
              4,
              81,
              2,
              8,
              31,
              25,
              64,
              86,
              50,
              15,
              29,
              46,
              56,
              33,
              66,
              19,
              61,
              88,
              37,
              35,
              52,
              75,
              51,
              68,
              54,
              11,
              49,
              13,
              71,
              26,
              27,
              59,
              34,
              3,
              82,
              32,
              48,
              24,
              47,
              28,
              74,
              18,
              44,
              79,
              12,
              41,
              80,
              63,
              40,
              7,
              5,
              9,
              78,
              20,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.28",
          "10 0.14",
          "11 -0.15",
          "12 0.54",
          "13 -0.15",
          "14 -0.01",
          "15 0.05",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.16",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.16",
          "3 -0.73",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "6 0.14",
          "7 0.09",
          "8 -0.05",
          "9 0.3"
        }
      },
      {
        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 { 6, 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 3 donor",
          "1 4 acceptor",
          "5 1 5 6 8 14 rings",
          "6 16 19 20 22 23 25 rings",
          "6 4 15 18 21 24 26 rings",
          "6 5 6 7 11 13 17 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 2
    }
  }
}