PC-Compounds ::= {
  {
    id {
      id cid 53383148
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        11,
        14,
        23,
        32,
        27,
        33,
        8,
        10,
        14,
        11,
        12,
        39,
        16,
        17,
        9,
        11,
        34,
        19,
        20,
        16,
        21,
        13,
        37,
        38,
        15,
        35,
        36,
        17,
        18,
        40,
        41,
        22,
        23,
        29,
        42,
        43,
        24,
        44,
        25,
        45,
        26,
        46,
        28,
        47,
        30,
        27,
        48,
        27,
        49,
        28,
        50,
        51,
        52,
        53,
        54,
        31,
        55,
        32,
        56,
        57,
        58,
        59,
        60
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 11,
        below 34,
        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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { -6623, 10, -4 },
              { 8902, 10, -4 },
              { 29245, 10, -4 },
              { -27503, 10, -4 },
              { 9615, 10, -4 },
              { -21974, 10, -4 },
              { 37547, 10, -4 },
              { -4824, 10, -4 },
              { -10871, 10, -4 },
              { 17789, 10, -4 },
              { -10928, 10, -4 },
              { -29853, 10, -4 },
              { -41287, 10, -4 },
              { 15154, 10, -4 },
              { -50687, 10, -4 },
              { 31577, 10, -4 },
              { 30248, 10, -4 },
              { -61939, 10, -4 },
              { -6316, 10, -4 },
              { -21015, 10, -4 },
              { 12528, 10, -4 },
              { 39892, 10, -4 },
              { 37005, 10, -4 },
              { -11902, 10, -4 },
              { -26603, 10, -4 },
              { 209, 10, -2 },
              { -22046, 10, -4 },
              { 34589, 10, -4 },
              { -71499, 10, -4 },
              { 50298, 10, -4 },
              { 50736, 10, -4 },
              { 37677, 10, -4 },
              { -37835, 10, -4 },
              { -7183, 10, -4 },
              { -46872, 10, -4 },
              { -3725, 10, -3 },
              { -33701, 10, -4 },
              { -23367, 10, -4 },
              { -24846, 10, -4 },
              { -45201, 10, -4 },
              { -54965, 10, -4 },
              { -67538, 10, -4 },
              { -57712, 10, -4 },
              { 1523, 10, -4 },
              { -24915, 10, -4 },
              { 1934, 10, -4 },
              { 50625, 10, -4 },
              { -8324, 10, -4 },
              { -34437, 10, -4 },
              { 16703, 10, -4 },
              { 41123, 10, -4 },
              { -66273, 10, -4 },
              { -76142, 10, -4 },
              { -79465, 10, -4 },
              { 58677, 10, -4 },
              { 59474, 10, -4 },
              { 3297, 10, -3 },
              { -4661, 10, -3 },
              { -34148, 10, -4 },
              { -41016, 10, -4 }
            },
            y {
              { -13295, 10, -4 },
              { 12964, 10, -4 },
              { 26441, 10, -4 },
              { 41642, 10, -4 },
              { -8242, 10, -4 },
              { -23214, 10, -4 },
              { -6757, 10, -4 },
              { -9037, 10, -4 },
              { 449, 10, -3 },
              { -19362, 10, -4 },
              { -15369, 10, -4 },
              { -29992, 10, -4 },
              { -21242, 10, -4 },
              { 3266, 10, -4 },
              { -17324, 10, -4 },
              { -18363, 10, -4 },
              { 3504, 10, -4 },
              { -8237, 10, -4 },
              { 11946, 10, -4 },
              { 952, 10, -3 },
              { -31263, 10, -4 },
              { -29221, 10, -4 },
              { 1576, 10, -3 },
              { 24432, 10, -4 },
              { 22006, 10, -4 },
              { -42006, 10, -4 },
              { 29462, 10, -4 },
              { -40996, 10, -4 },
              { -4589, 10, -4 },
              { 18658, 10, -4 },
              { 31974, 10, -4 },
              { 36264, 10, -4 },
              { 46178, 10, -4 },
              { -15039, 10, -4 },
              { -26685, 10, -4 },
              { -12199, 10, -4 },
              { -39192, 10, -4 },
              { -32769, 10, -4 },
              { -24255, 10, -4 },
              { -12103, 10, -4 },
              { -26376, 10, -4 },
              { -13242, 10, -4 },
              { 94, 10, -3 },
              { 8126, 10, -4 },
              { 4233, 10, -4 },
              { -32793, 10, -4 },
              { -28514, 10, -4 },
              { 30187, 10, -4 },
              { 25318, 10, -4 },
              { -51178, 10, -4 },
              { -49339, 10, -4 },
              { 73, 10, -3 },
              { -13538, 10, -4 },
              { 191, 10, -3 },
              { 12053, 10, -4 },
              { 37726, 10, -4 },
              { 45528, 10, -4 },
              { 39635, 10, -4 },
              { 47546, 10, -4 },
              { 56019, 10, -4 }
            },
            z {
              { 18485, 10, -4 },
              { 6286, 10, -4 },
              { 11451, 10, -4 },
              { -16362, 10, -4 },
              { -3386, 10, -4 },
              { 4151, 10, -4 },
              { 369, 10, -4 },
              { -5289, 10, -4 },
              { -8245, 10, -4 },
              { -6799, 10, -4 },
              { 7158, 10, -4 },
              { 14192, 10, -4 },
              { 19187, 10, -4 },
              { 2162, 10, -4 },
              { 7785, 10, -4 },
              { -4644, 10, -4 },
              { 3374, 10, -4 },
              { 12726, 10, -4 },
              { -19118, 10, -4 },
              { -99, 10, -4 },
              { -12083, 10, -4 },
              { -7749, 10, -4 },
              { 8225, 10, -4 },
              { -21845, 10, -4 },
              { -2824, 10, -4 },
              { -15143, 10, -4 },
              { -13696, 10, -4 },
              { -12966, 10, -4 },
              { 148, 10, -3 },
              { 10246, 10, -4 },
              { 15023, 10, -4 },
              { 15577, 10, -4 },
              { -7628, 10, -4 },
              { -14137, 10, -4 },
              { 26892, 10, -4 },
              { 23899, 10, -4 },
              { 9671, 10, -4 },
              { 22569, 10, -4 },
              { -5536, 10, -4 },
              { -136, 10, -4 },
              { 3304, 10, -4 },
              { 20711, 10, -4 },
              { 1698, 10, -3 },
              { -25606, 10, -4 },
              { 8522, 10, -4 },
              { -13813, 10, -4 },
              { -6124, 10, -4 },
              { -30338, 10, -4 },
              { 3908, 10, -4 },
              { -19174, 10, -4 },
              { -15327, 10, -4 },
              { -6536, 10, -4 },
              { -2785, 10, -4 },
              { 5236, 10, -4 },
              { 852, 10, -3 },
              { 17723, 10, -4 },
              { 18526, 10, -4 },
              { -8036, 10, -4 },
              { 2595, 10, -4 },
              { -11222, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032E8FEC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 901056, 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 { 55872, 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 {
                  "10006869 2 18115285836020346819",
                  "10165383 225 18128262388152380424",
                  "10653451 467 18117823603526486533",
                  "10906281 52 17824836769266692363",
                  "1100329 8 17034721830096622723",
                  "11227688 84 17554340115813493734",
                  "11297750 10 18263652770503761294",
                  "11578080 2 18191043230787934076",
                  "12293681 4 17620481207838282518",
                  "12422481 6 18116993501615512577",
                  "12788726 201 17749965465023364417",
                  "13149001 5 18121500146543455486",
                  "13383665 225 18115329811600089060",
                  "13757389 114 17403754727114542900",
                  "14028597 1 14303312467347308642",
                  "140371 6 18188781668408031301",
                  "14790565 3 17767124580867140680",
                  "15324884 4 17905639887725744546",
                  "15351339 4 16821925617472014944",
                  "15420108 30 17329153979413272276",
                  "15775530 1 18337666430239923014",
                  "15840311 113 18199770093770076267",
                  "1979834 28 18193573374083038315",
                  "20600515 1 17314792021355935987",
                  "21639891 77 17976549308071893938",
                  "21703447 108 18336261254306279195",
                  "22121540 332 18340217352966471476",
                  "22182313 1 18260545628279839567",
                  "229495 10 18130783469029404327",
                  "23536364 44 16754647592486499804",
                  "23559900 14 18262537968824092535",
                  "25019877 29 16910890917802884478",
                  "25223398 141 17606978195968723325",
                  "255183 313 17839454828372381154",
                  "3380486 145 18192987347639808671",
                  "3493558 16 18201174208088325329",
                  "350125 39 18340775939792164934",
                  "5171179 24 18340210670134774339",
                  "552612 73 18338809935259981332",
                  "621550 34 18340207491742657914",
                  "7399639 24 18339359781368136474",
                  "9777508 108 18189053084613753365",
                  "9981440 41 17983257617754831968"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6407, 10, -1 },
                  { 1155, 10, -2 },
                  { 632, 10, -2 },
                  { 186, 10, -2 },
                  { 1046, 10, -2 },
                  { 17, 10, -1 },
                  { 13, 10, -2 },
                  { 117, 10, -2 },
                  { -518, 10, -2 },
                  { -251, 10, -2 },
                  { 179, 10, -2 },
                  { 39, 10, -2 },
                  { 46, 10, -2 },
                  { 673, 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 { 1385956, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3487, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              67,
              46,
              118,
              65,
              11,
              27,
              30,
              72,
              98,
              34,
              74,
              44,
              16,
              55,
              91,
              38,
              39,
              106,
              81,
              42,
              112,
              113,
              9,
              94,
              96,
              120,
              121,
              29,
              82,
              84,
              58,
              100,
              63,
              110,
              95,
              20,
              85,
              122,
              19,
              83,
              36,
              57,
              35,
              77,
              6,
              24,
              23,
              90,
              56,
              15,
              2,
              68,
              69,
              45,
              48,
              124,
              10,
              53,
              60,
              73,
              89,
              62,
              125,
              50,
              76,
              14,
              59,
              70,
              103,
              64,
              3,
              12,
              49,
              78,
              101,
              41,
              93,
              18,
              33,
              51,
              79,
              22,
              43,
              7,
              114,
              75,
              13,
              25,
              32,
              87,
              117,
              104,
              8,
              52,
              111,
              92,
              28,
              109,
              107,
              31,
              99,
              105,
              97,
              5,
              54,
              116,
              88,
              102,
              4,
              86,
              115,
              119,
              66,
              61,
              21,
              37,
              108,
              80,
              40,
              123,
              26,
              17,
              71,
              47
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.57",
          "10 0.12",
          "11 0.57",
          "12 0.3",
          "14 0.63",
          "16 0.18",
          "17 0.53",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.05",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "28 -0.15",
          "3 -0.28",
          "30 -0.15",
          "31 -0.15",
          "32 -0.01",
          "33 0.28",
          "39 0.37",
          "4 -0.36",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.48",
          "50 0.15",
          "51 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.73",
          "7 -0.63",
          "8 0.5",
          "9 -0.14"
        }
      },
      {
        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 { 1, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 29 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "5 3 23 30 31 32 rings",
          "6 10 16 21 22 26 28 rings",
          "6 5 7 10 14 16 17 rings",
          "6 9 19 20 24 25 27 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 2
    }
  }
}