PC-Compounds ::= {
  {
    id {
      id cid 52283329
    },
    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,
        n,
        n,
        n,
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        21,
        22,
        22,
        23,
        23,
        23,
        24
      },
      aid2 {
        13,
        21,
        24,
        20,
        9,
        10,
        26,
        8,
        13,
        27,
        9,
        11,
        14,
        20,
        37,
        9,
        12,
        25,
        11,
        15,
        16,
        28,
        29,
        30,
        14,
        31,
        32,
        17,
        33,
        18,
        34,
        18,
        35,
        36,
        20,
        21,
        22,
        23,
        24,
        38,
        39,
        40,
        41,
        42
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 12,
        below 25,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -11167, 10, -4 },
              { -72955, 10, -4 },
              { -36756, 10, -4 },
              { 38017, 10, -4 },
              { 6676, 10, -4 },
              { 36895, 10, -4 },
              { -27619, 10, -4 },
              { 16446, 10, -4 },
              { 30352, 10, -4 },
              { 50324, 10, -4 },
              { 49373, 10, -4 },
              { 13878, 10, -4 },
              { -6308, 10, -4 },
              { -14262, 10, -4 },
              { 61856, 10, -4 },
              { 6049, 10, -3 },
              { 72824, 10, -4 },
              { 72176, 10, -4 },
              { -51177, 10, -4 },
              { -37965, 10, -4 },
              { -62647, 10, -4 },
              { -54664, 10, -4 },
              { -65771, 10, -4 },
              { -68015, 10, -4 },
              { 1407, 10, -3 },
              { 35165, 10, -4 },
              { 9535, 10, -4 },
              { 2077, 10, -3 },
              { 3646, 10, -4 },
              { 15355, 10, -4 },
              { -14422, 10, -4 },
              { -9686, 10, -4 },
              { 62336, 10, -4 },
              { 60086, 10, -4 },
              { 82026, 10, -4 },
              { 80866, 10, -4 },
              { -29337, 10, -4 },
              { -48403, 10, -4 },
              { -63816, 10, -4 },
              { -76294, 10, -4 },
              { -59689, 10, -4 },
              { -75082, 10, -4 }
            },
            y {
              { -2645, 10, -4 },
              { -4716, 10, -4 },
              { 14929, 10, -4 },
              { -6592, 10, -4 },
              { 3085, 10, -4 },
              { 9845, 10, -4 },
              { -6249, 10, -4 },
              { 5525, 10, -4 },
              { 3223, 10, -4 },
              { -6284, 10, -4 },
              { 4057, 10, -4 },
              { 19654, 10, -4 },
              { -799, 10, -4 },
              { -203, 10, -3 },
              { -13931, 10, -4 },
              { 709, 10, -3 },
              { -10775, 10, -4 },
              { -456, 10, -4 },
              { -3266, 10, -4 },
              { 2707, 10, -4 },
              { 3773, 10, -4 },
              { -16958, 10, -4 },
              { 18125, 10, -4 },
              { -17311, 10, -4 },
              { -1496, 10, -4 },
              { -12964, 10, -4 },
              { 474, 10, -3 },
              { 21839, 10, -4 },
              { 20663, 10, -4 },
              { 27294, 10, -4 },
              { 7619, 10, -4 },
              { -959, 10, -3 },
              { -21934, 10, -4 },
              { 15089, 10, -4 },
              { -16469, 10, -4 },
              { 176, 10, -3 },
              { -1624, 10, -3 },
              { -25622, 10, -4 },
              { 2305, 10, -3 },
              { 19794, 10, -4 },
              { 2297, 10, -3 },
              { -25297, 10, -4 }
            },
            z {
              { 1255, 10, -3 },
              { 2802, 10, -4 },
              { -5856, 10, -4 },
              { 10706, 10, -4 },
              { -1166, 10, -4 },
              { -4213, 10, -4 },
              { -8378, 10, -4 },
              { 9398, 10, -4 },
              { 5064, 10, -4 },
              { 4668, 10, -4 },
              { -4603, 10, -4 },
              { 15033, 10, -4 },
              { 1419, 10, -4 },
              { -11403, 10, -4 },
              { 6467, 10, -4 },
              { -12643, 10, -4 },
              { -162, 10, -3 },
              { -11012, 10, -4 },
              { -2572, 10, -4 },
              { -5804, 10, -4 },
              { 283, 10, -4 },
              { -1755, 10, -4 },
              { 1093, 10, -4 },
              { 1541, 10, -4 },
              { 17506, 10, -4 },
              { 18027, 10, -4 },
              { -10778, 10, -4 },
              { 23264, 10, -4 },
              { 18806, 10, -4 },
              { 7312, 10, -4 },
              { -16571, 10, -4 },
              { -17854, 10, -4 },
              { 13764, 10, -4 },
              { -19968, 10, -4 },
              { -569, 10, -4 },
              { -17153, 10, -4 },
              { -7956, 10, -4 },
              { -3327, 10, -4 },
              { -8483, 10, -4 },
              { 3614, 10, -4 },
              { 8793, 10, -4 },
              { 3262, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "031DC7C100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 32152, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50854, 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 {
                  "10299344 5 18259985972128425575",
                  "10319688 140 16226874550584798194",
                  "10968037 39 13695587754895440643",
                  "11315181 36 17967253109906078165",
                  "11524674 6 17275103959841339263",
                  "11646440 116 16774081782160268002",
                  "12166972 35 18333734640825510477",
                  "12236239 1 18260548922187329133",
                  "12616971 3 16845564361618622205",
                  "12730499 353 15791730776872845544",
                  "13668630 136 18201725046165106894",
                  "13685833 64 17775004596394201362",
                  "13914758 101 13326582842918907975",
                  "14123256 10 14345793846488763734",
                  "14251752 14 18343301448537988568",
                  "14251764 18 18334858320333714686",
                  "14251764 46 17489588960908088623",
                  "14344974 204 17415836049507750863",
                  "14347424 109 12175622863699835286",
                  "14856354 85 18335704970880131231",
                  "14933364 13 18260267447263346525",
                  "15021287 119 17203601623528283837",
                  "15183329 4 18341896272714445417",
                  "15301273 46 9583526434411024824",
                  "15348495 7 15840976896989068079",
                  "15352257 5 18334575750151588067",
                  "15419008 47 16845287216111456304",
                  "20511986 3 11095884830945899693",
                  "20554085 129 12107783055979347820",
                  "21095086 128 18259703411084320675",
                  "21150785 3 17313105267333911890",
                  "21267235 1 18060703888083453568",
                  "21315759 40 18113338596083831644",
                  "21521721 280 16732989730069648296",
                  "21792961 116 18129941170334749052",
                  "220451 1 18040992938811108763",
                  "221357 26 17240480308738811660",
                  "22224240 67 8574710187557020208",
                  "22956985 138 17484819121630063918",
                  "23035841 295 18259983777916939715",
                  "23081809 10 15213286496444037205",
                  "23198884 109 17822012003609575217",
                  "23516275 137 18190759547771760011",
                  "23522609 53 18116456802455387933",
                  "23536379 177 18335419062600112161",
                  "23559900 14 17822855419707825657",
                  "246663 6 18410295826348766755",
                  "300161 21 9727637215212144085",
                  "3004659 81 18272089414066410732",
                  "34797466 226 17240486910019136358",
                  "4073 2 17531535372616074874",
                  "4098825 35 18187645765205786596",
                  "4107672 100 18114740431082806397",
                  "4325135 7 16877661274975986095",
                  "445580 167 17604149327947808670",
                  "5104073 3 16414340355265360987",
                  "5207 217 13190341266114847716",
                  "53794403 172 14129924598900186638",
                  "5486654 2 13190341266109696553",
                  "5758199 1 14418132894482512665",
                  "59755656 215 17275108297114099366"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45638, 10, -2 },
                  { 2408, 10, -2 },
                  { 155, 10, -2 },
                  { 112, 10, -2 },
                  { 431, 10, -2 },
                  { 18, 10, -2 },
                  { -4, 10, -2 },
                  { -588, 10, -2 },
                  { 298, 10, -2 },
                  { 15, 10, -1 },
                  { -28, 10, -2 },
                  { -112, 10, -2 },
                  { 17, 10, -2 },
                  { -26, 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 { 984791, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2525, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              90,
              83,
              42,
              69,
              55,
              35,
              47,
              91,
              94,
              51,
              73,
              58,
              60,
              79,
              46,
              52,
              67,
              68,
              15,
              70,
              26,
              38,
              21,
              65,
              88,
              19,
              87,
              23,
              78,
              93,
              33,
              12,
              45,
              9,
              48,
              59,
              4,
              64,
              63,
              96,
              74,
              81,
              29,
              75,
              86,
              62,
              18,
              43,
              82,
              72,
              85,
              25,
              41,
              98,
              10,
              39,
              8,
              92,
              54,
              13,
              100,
              36,
              61,
              66,
              95,
              20,
              49,
              17,
              53,
              99,
              71,
              76,
              34,
              28,
              2,
              14,
              3,
              31,
              80,
              7,
              77,
              5,
              30,
              89,
              22,
              37,
              32,
              6,
              57,
              27,
              50,
              44,
              11,
              56,
              84,
              97,
              24,
              16,
              40
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.57",
          "10 -0.15",
          "11 0.23",
          "13 0.57",
          "14 0.36",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.09",
          "2 -0.28",
          "20 0.72",
          "21 -0.04",
          "22 -0.15",
          "23 0.18",
          "24 -0.01",
          "26 0.27",
          "27 0.37",
          "3 -0.57",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "38 0.15",
          "4 0.03",
          "42 0.15",
          "5 -0.73",
          "6 -0.57",
          "7 -0.73",
          "8 0.48",
          "9 0.01"
        }
      },
      {
        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 { 7, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 7 donor",
          "3 4 6 9 cation",
          "5 2 19 21 22 24 rings",
          "5 4 6 9 10 11 rings",
          "6 10 11 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}