PC-Compounds ::= {
  {
    id {
      id cid 70632725
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        9,
        15,
        15,
        22,
        42,
        22,
        6,
        7,
        23,
        24,
        8,
        25,
        26,
        9,
        27,
        28,
        10,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        12,
        14,
        18,
        16,
        19,
        14,
        15,
        17,
        36,
        17,
        37,
        38,
        20,
        39,
        21,
        40,
        21,
        22,
        41
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -22885, 10, -4 },
              { -11954, 10, -4 },
              { 72447, 10, -4 },
              { 63933, 10, -4 },
              { -60366, 10, -4 },
              { -71834, 10, -4 },
              { -46526, 10, -4 },
              { -85684, 10, -4 },
              { -35465, 10, -4 },
              { -96706, 10, -4 },
              { 24856, 10, -4 },
              { 2411, 10, -3 },
              { 556, 10, -4 },
              { 12985, 10, -4 },
              { -11897, 10, -4 },
              { 11515, 10, -4 },
              { -177, 10, -4 },
              { 37452, 10, -4 },
              { 35981, 10, -4 },
              { 49142, 10, -4 },
              { 48409, 10, -4 },
              { 62107, 10, -4 },
              { -61333, 10, -4 },
              { -61327, 10, -4 },
              { -70795, 10, -4 },
              { -70947, 10, -4 },
              { -45318, 10, -4 },
              { -45461, 10, -4 },
              { -86867, 10, -4 },
              { -86699, 10, -4 },
              { -36254, 10, -4 },
              { -36286, 10, -4 },
              { -96136, 10, -4 },
              { -95978, 10, -4 },
              { -106526, 10, -4 },
              { 13537, 10, -4 },
              { 1071, 10, -3 },
              { -9634, 10, -4 },
              { 38049, 10, -4 },
              { 35639, 10, -4 },
              { 57255, 10, -4 },
              { 81142, 10, -4 }
            },
            y {
              { 2446, 10, -4 },
              { 22706, 10, -4 },
              { -2426, 10, -4 },
              { 18649, 10, -4 },
              { 5056, 10, -4 },
              { -5088, 10, -4 },
              { -1414, 10, -4 },
              { 1382, 10, -4 },
              { 9054, 10, -4 },
              { -9052, 10, -4 },
              { 1243, 10, -4 },
              { -1289, 10, -3 },
              { 2408, 10, -4 },
              { 8747, 10, -4 },
              { 10494, 10, -4 },
              { -19101, 10, -4 },
              { -1149, 10, -3 },
              { 7455, 10, -4 },
              { -20394, 10, -4 },
              { -158, 10, -4 },
              { -14055, 10, -4 },
              { 643, 10, -3 },
              { 11753, 10, -4 },
              { 11302, 10, -4 },
              { -11923, 10, -4 },
              { -11194, 10, -4 },
              { -7977, 10, -4 },
              { -7876, 10, -4 },
              { 7033, 10, -4 },
              { 8499, 10, -4 },
              { 15388, 10, -4 },
              { 15336, 10, -4 },
              { -16182, 10, -4 },
              { -14628, 10, -4 },
              { -4231, 10, -4 },
              { 1962, 10, -3 },
              { -29953, 10, -4 },
              { -16835, 10, -4 },
              { 18326, 10, -4 },
              { -3127, 10, -3 },
              { -20362, 10, -4 },
              { 2116, 10, -4 }
            },
            z {
              { -39, 10, -4 },
              { 47, 10, -4 },
              { 43, 10, -4 },
              { 106, 10, -4 },
              { -243, 10, -4 },
              { 3, 10, -3 },
              { -86, 10, -4 },
              { -376, 10, -4 },
              { -34, 10, -4 },
              { 646, 10, -4 },
              { 9, 10, -4 },
              { -41, 10, -4 },
              { -8, 10, -4 },
              { 24, 10, -4 },
              { 5, 10, -4 },
              { -74, 10, -4 },
              { -57, 10, -4 },
              { 43, 10, -4 },
              { -58, 10, -4 },
              { 26, 10, -4 },
              { -24, 10, -4 },
              { 61, 10, -4 },
              { 8393, 10, -4 },
              { -9211, 10, -4 },
              { -849, 10, -3 },
              { 9103, 10, -4 },
              { -8794, 10, -4 },
              { 8715, 10, -4 },
              { -9692, 10, -4 },
              { 7897, 10, -4 },
              { -8949, 10, -4 },
              { 8914, 10, -4 },
              { -7641, 10, -4 },
              { 10038, 10, -4 },
              { 312, 10, -4 },
              { 62, 10, -4 },
              { -113, 10, -4 },
              { -84, 10, -4 },
              { 83, 10, -4 },
              { -97, 10, -4 },
              { -38, 10, -4 },
              { 69, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0435C51500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 506114, 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 { 4068, 10, -2 }
              },
              {
                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 18114459050853514112",
                  "10050765 1 18122344567220733445",
                  "10299344 5 18131632284112282623",
                  "10411042 1 17978509733874498690",
                  "106641 1 17846777425489403411",
                  "11315181 36 18272371963475912305",
                  "11578080 2 16772086259003784962",
                  "11638347 137 16950558861970053770",
                  "12236239 1 18060421279082421937",
                  "12516196 113 18342175557959617353",
                  "12838862 33 18337092532899978827",
                  "13685833 64 18409731751651652771",
                  "13885169 127 18335701608258413333",
                  "13899415 154 17418373592877439809",
                  "14123256 10 18411699889748880509",
                  "14170010 4 18334013908188589116",
                  "14251764 18 18060701685255769625",
                  "14251764 46 18410292518769949834",
                  "15196674 1 18338797785087391332",
                  "16120349 18 18409727404612506101",
                  "17492 89 18051974710388629118",
                  "18006028 8 18272932722384375017",
                  "18335252 98 18411419496840385775",
                  "20157964 124 18407761426234604826",
                  "20238998 120 18113898256673651749",
                  "20771845 171 17023194786814951950",
                  "21049683 271 18411982490113557281",
                  "21095086 128 17060623282523695566",
                  "21150785 3 17988925578710182507",
                  "21267235 1 18342460300710030159",
                  "21344244 181 17274835623058869494",
                  "21521721 280 18272371996400742851",
                  "22224240 67 18260547835850714603",
                  "22896161 15 18410855460798068301",
                  "232437 2 18410575089670488515",
                  "335352 9 18410580574960761486",
                  "34797466 226 17560805433384058924",
                  "4073 2 18114186375452552803",
                  "4325135 7 18411700984622708335",
                  "4340502 62 16950281797898648618",
                  "5104073 3 18191027807112040080",
                  "5486654 2 18411985771029902910",
                  "59682541 35 18410292549304278297",
                  "67123 10 18411136953329194535",
                  "8209 1 18335138696252465061"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42927, 10, -2 },
                  { 2408, 10, -2 },
                  { 175, 10, -2 },
                  { 6, 10, -1 },
                  { 4874, 10, -2 },
                  { 14, 10, -2 },
                  { 0, 10, 0 },
                  { 165, 10, -2 },
                  { 14, 10, -2 },
                  { -173, 10, -2 },
                  { 0, 10, 0 },
                  { 5, 10, -2 },
                  { 2, 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 { 902823, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2427, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              120,
              37,
              113,
              47,
              42,
              57,
              91,
              128,
              132,
              5,
              7,
              108,
              129,
              95,
              58,
              143,
              103,
              89,
              82,
              127,
              30,
              93,
              131,
              111,
              29,
              50,
              22,
              52,
              38,
              69,
              71,
              100,
              136,
              36,
              101,
              104,
              87,
              39,
              9,
              118,
              63,
              41,
              97,
              11,
              134,
              64,
              79,
              73,
              51,
              115,
              133,
              2,
              10,
              83,
              4,
              138,
              119,
              81,
              68,
              28,
              35,
              66,
              142,
              116,
              125,
              43,
              40,
              21,
              107,
              62,
              32,
              17,
              55,
              53,
              23,
              19,
              44,
              99,
              67,
              112,
              24,
              140,
              49,
              74,
              54,
              14,
              139,
              126,
              60,
              86,
              48,
              46,
              98,
              59,
              88,
              123,
              8,
              80,
              20,
              65,
              18,
              106,
              109,
              78,
              141,
              85,
              33,
              117,
              12,
              56,
              92,
              76,
              105,
              110,
              90,
              135,
              61,
              25,
              122,
              77,
              45,
              34,
              13,
              94,
              102,
              15,
              124,
              26,
              3,
              6,
              96,
              75,
              16,
              121,
              70,
              72,
              130,
              27,
              114,
              31,
              137,
              84
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.43",
          "13 0.09",
          "14 -0.15",
          "15 0.63",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.09",
          "21 -0.15",
          "22 0.63",
          "3 -0.65",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.5",
          "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 { 8, 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 10 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 22 anion",
          "4 5 6 7 8 hydrophobe",
          "6 11 12 13 14 16 17 rings",
          "6 11 12 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 1
    }
  }
}