PC-Compounds ::= {
  {
    id {
      id cid 53454776
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        13,
        19,
        17,
        19,
        23,
        23,
        8,
        9,
        11,
        17,
        19,
        22,
        10,
        12,
        15,
        16,
        13,
        24,
        14,
        25,
        14,
        26,
        17,
        27,
        18,
        28,
        20,
        29,
        21,
        23,
        21,
        30,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 8,
        lbottom 24,
        right 13,
        rtop 1,
        rbottom 17,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -26235, 10, -4 },
              { -22017, 10, -4 },
              { -48091, 10, -4 },
              { 10142, 10, -4 },
              { 28005, 10, -4 },
              { 13518, 10, -4 },
              { -36665, 10, -4 },
              { 369, 10, -4 },
              { 21154, 10, -4 },
              { -7241, 10, -4 },
              { 184, 10, -2 },
              { -3198, 10, -4 },
              { -18369, 10, -4 },
              { 8209, 10, -4 },
              { 17274, 10, -4 },
              { 32652, 10, -4 },
              { -25581, 10, -4 },
              { 2489, 10, -3 },
              { -38947, 10, -4 },
              { 40266, 10, -4 },
              { 36388, 10, -4 },
              { -45719, 10, -4 },
              { 20797, 10, -4 },
              { -296, 10, -3 },
              { 28626, 10, -4 },
              { -12919, 10, -4 },
              { 8926, 10, -4 },
              { 8416, 10, -4 },
              { 35805, 10, -4 },
              { 4921, 10, -3 },
              { 4252, 10, -3 },
              { -54429, 10, -4 },
              { -40882, 10, -4 },
              { -49084, 10, -4 }
            },
            y {
              { -8869, 10, -4 },
              { 10278, 10, -4 },
              { 467, 10, -3 },
              { 28795, 10, -4 },
              { 38892, 10, -4 },
              { -19504, 10, -4 },
              { 9598, 10, -4 },
              { -21415, 10, -4 },
              { -7991, 10, -4 },
              { -10694, 10, -4 },
              { -30792, 10, -4 },
              { -34111, 10, -4 },
              { -496, 10, -3 },
              { -40043, 10, -4 },
              { 4157, 10, -4 },
              { -8666, 10, -4 },
              { 5806, 10, -4 },
              { 15632, 10, -4 },
              { 3028, 10, -4 },
              { 2809, 10, -4 },
              { 14956, 10, -4 },
              { 19977, 10, -4 },
              { 28447, 10, -4 },
              { -7187, 10, -4 },
              { -31408, 10, -4 },
              { -38683, 10, -4 },
              { -49973, 10, -4 },
              { 4567, 10, -4 },
              { -18032, 10, -4 },
              { 2284, 10, -4 },
              { 23721, 10, -4 },
              { 15121, 10, -4 },
              { 26345, 10, -4 },
              { 26009, 10, -4 }
            },
            z {
              { -10453, 10, -4 },
              { 22339, 10, -4 },
              { -15878, 10, -4 },
              { -15526, 10, -4 },
              { -6102, 10, -4 },
              { -1123, 10, -4 },
              { 4029, 10, -4 },
              { 2234, 10, -4 },
              { 11, 10, -2 },
              { 8917, 10, -4 },
              { -7173, 10, -4 },
              { -1741, 10, -4 },
              { 4314, 10, -4 },
              { -7694, 10, -4 },
              { -4551, 10, -4 },
              { 897, 10, -3 },
              { 11524, 10, -4 },
              { -2332, 10, -4 },
              { -7935, 10, -4 },
              { 11191, 10, -4 },
              { 5538, 10, -4 },
              { 8649, 10, -4 },
              { -83, 10, -2 },
              { 1829, 10, -3 },
              { -10672, 10, -4 },
              { -484, 10, -4 },
              { -11903, 10, -4 },
              { -10846, 10, -4 },
              { 13505, 10, -4 },
              { 17332, 10, -4 },
              { 7447, 10, -4 },
              { 13152, 10, -4 },
              { 16101, 10, -4 },
              { 168, 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 "032FA7B800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 648227, 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 { 40658, 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 {
                  "10871710 139 16891185538564740020",
                  "11370993 70 18340476867632699161",
                  "11640471 11 18342455992836557766",
                  "11725454 13 17168963644177682095",
                  "12403259 327 17022905639918219321",
                  "12403260 363 18266447879274510287",
                  "12633257 1 17821998822629179280",
                  "12788726 201 17766556133371853327",
                  "13134695 92 18041834009482545650",
                  "13583140 156 17603860130815481483",
                  "13899415 180 17832419796063743527",
                  "13965767 371 18267000822528593520",
                  "15210252 30 17608963917978793268",
                  "15420108 30 18271227336546860034",
                  "1601671 61 18334299764822946612",
                  "192875 21 18410846659756399584",
                  "19930381 70 18408323307015762029",
                  "20567600 299 18339353063844801749",
                  "20642791 105 18051391148834316058",
                  "20715895 44 18336812114411552085",
                  "20739085 24 18337392622132964714",
                  "21860390 5 18268430144130793215",
                  "22149856 69 18130242510400796427",
                  "22749437 52 18340768242493287432",
                  "22907989 373 17762901369558152103",
                  "23419403 2 15072798493954412155",
                  "23558518 356 18337670939951023658",
                  "3060560 45 18412543185182170454",
                  "3493558 16 16811778744810100871",
                  "350125 39 18121514693524041722",
                  "352729 6 18270403930875392874",
                  "474 4 18411135810108537547",
                  "5048184 11 18120661485211911076",
                  "513202 73 17540225685606616690",
                  "57527585 21 15334921301669917808",
                  "6328613 192 18337953515298795888",
                  "7164475 11 17763741392648257670",
                  "84936 182 18060412482804978826",
                  "9981440 41 18271234010583238330"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44374, 10, -2 },
                  { 778, 10, -2 },
                  { 449, 10, -2 },
                  { 138, 10, -2 },
                  { 624, 10, -2 },
                  { 135, 10, -2 },
                  { 16, 10, -2 },
                  { -545, 10, -2 },
                  { 51, 10, -2 },
                  { -334, 10, -2 },
                  { -167, 10, -2 },
                  { 73, 10, -2 },
                  { -56, 10, -2 },
                  { -97, 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 { 961664, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2456, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              4,
              13,
              14,
              12,
              10,
              19,
              9,
              8,
              11,
              20,
              6,
              3,
              1,
              15,
              5,
              16,
              17,
              7,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.24",
          "10 -0.11",
          "11 -0.3",
          "12 -0.15",
          "13 0.12",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.62",
          "18 -0.18",
          "19 0.77",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.3",
          "23 0.98",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "4 -0.9",
          "5 -0.9",
          "6 0.33",
          "7 -0.42",
          "8 -0.2",
          "9 -0.02"
        }
      },
      {
        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 { 34, 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 {
          "8",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "3 4 5 23 anion",
          "5 1 7 13 17 19 rings",
          "5 6 8 11 12 14 rings",
          "6 9 15 16 18 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}