PC-Compounds ::= {
  {
    id {
      id cid 56588219
    },
    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
      },
      element {
        br,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        33
      },
      aid2 {
        32,
        14,
        15,
        9,
        11,
        34,
        11,
        40,
        41,
        7,
        8,
        9,
        10,
        13,
        11,
        14,
        15,
        12,
        16,
        17,
        19,
        18,
        35,
        20,
        21,
        22,
        36,
        18,
        37,
        38,
        23,
        39,
        24,
        25,
        26,
        27,
        23,
        42,
        43,
        28,
        44,
        29,
        45,
        30,
        46,
        31,
        47,
        32,
        48,
        32,
        49,
        33,
        50,
        33,
        51,
        52
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { -61684, 10, -4 },
              { -18528, 10, -4 },
              { 25082, 10, -4 },
              { 19831, 10, -4 },
              { 9459, 10, -4 },
              { 3136, 10, -4 },
              { -3781, 10, -4 },
              { -1955, 10, -4 },
              { 16629, 10, -4 },
              { -5161, 10, -4 },
              { 8584, 10, -4 },
              { -12079, 10, -4 },
              { -9143, 10, -4 },
              { -15479, 10, -4 },
              { 26284, 10, -4 },
              { 173, 10, -4 },
              { -17411, 10, -4 },
              { -15946, 10, -4 },
              { -13459, 10, -4 },
              { -26716, 10, -4 },
              { 38399, 10, -4 },
              { -1294, 10, -4 },
              { -8096, 10, -4 },
              { -29656, 10, -4 },
              { -34203, 10, -4 },
              { 474, 10, -2 },
              { 40612, 10, -4 },
              { -4008, 10, -3 },
              { -44626, 10, -4 },
              { 58616, 10, -4 },
              { 51826, 10, -4 },
              { -47564, 10, -4 },
              { 60829, 10, -4 },
              { 29044, 10, -4 },
              { -8113, 10, -4 },
              { 5559, 10, -4 },
              { -22778, 10, -4 },
              { -20129, 10, -4 },
              { -18743, 10, -4 },
              { 137, 10, -3 },
              { 18211, 10, -4 },
              { 2874, 10, -4 },
              { -9238, 10, -4 },
              { -23932, 10, -4 },
              { -31999, 10, -4 },
              { 45925, 10, -4 },
              { 33789, 10, -4 },
              { -42235, 10, -4 },
              { -50355, 10, -4 },
              { 65625, 10, -4 },
              { 53528, 10, -4 },
              { 69554, 10, -4 }
            },
            y {
              { -15757, 10, -4 },
              { 35958, 10, -4 },
              { -1707, 10, -4 },
              { 24507, 10, -4 },
              { 43393, 10, -4 },
              { 10019, 10, -4 },
              { -2211, 10, -4 },
              { 2198, 10, -3 },
              { 11861, 10, -4 },
              { -12771, 10, -4 },
              { 30765, 10, -4 },
              { -24476, 10, -4 },
              { -3178, 10, -4 },
              { 24875, 10, -4 },
              { 2813, 10, -4 },
              { -1197, 10, -3 },
              { -25277, 10, -4 },
              { -14689, 10, -4 },
              { -35036, 10, -4 },
              { 14993, 10, -4 },
              { -1892, 10, -4 },
              { -22558, 10, -4 },
              { -34069, 10, -4 },
              { 6162, 10, -4 },
              { 14662, 10, -4 },
              { -10726, 10, -4 },
              { 2593, 10, -4 },
              { -3004, 10, -4 },
              { 5497, 10, -4 },
              { -15076, 10, -4 },
              { -1757, 10, -4 },
              { -3336, 10, -4 },
              { -10591, 10, -4 },
              { 28649, 10, -4 },
              { 4951, 10, -4 },
              { -3207, 10, -4 },
              { -34172, 10, -4 },
              { -15432, 10, -4 },
              { -44125, 10, -4 },
              { 48379, 10, -4 },
              { 48539, 10, -4 },
              { -21812, 10, -4 },
              { -42306, 10, -4 },
              { 6391, 10, -4 },
              { 21511, 10, -4 },
              { -14384, 10, -4 },
              { 9286, 10, -4 },
              { -9817, 10, -4 },
              { 5362, 10, -4 },
              { -21957, 10, -4 },
              { 169, 10, -3 },
              { -13987, 10, -4 }
            },
            z {
              { 1029, 10, -4 },
              { -9958, 10, -4 },
              { 23584, 10, -4 },
              { 2308, 10, -4 },
              { -7068, 10, -4 },
              { 4449, 10, -4 },
              { 7727, 10, -4 },
              { -1187, 10, -4 },
              { 6511, 10, -4 },
              { -1428, 10, -4 },
              { -2399, 10, -4 },
              { 2499, 10, -4 },
              { 2057, 10, -3 },
              { -5076, 10, -4 },
              { 11975, 10, -4 },
              { -14396, 10, -4 },
              { 15466, 10, -4 },
              { 24433, 10, -4 },
              { -6656, 10, -4 },
              { -3591, 10, -4 },
              { 4356, 10, -4 },
              { -23361, 10, -4 },
              { -19499, 10, -4 },
              { -1398, 10, -3 },
              { 8174, 10, -4 },
              { 10314, 10, -4 },
              { -8665, 10, -4 },
              { -12602, 10, -4 },
              { 9551, 10, -4 },
              { 3252, 10, -4 },
              { -15728, 10, -4 },
              { -837, 10, -4 },
              { -9769, 10, -4 },
              { 266, 10, -3 },
              { 27726, 10, -4 },
              { -17908, 10, -4 },
              { 18697, 10, -4 },
              { 34428, 10, -4 },
              { -3854, 10, -4 },
              { -10642, 10, -4 },
              { -7253, 10, -4 },
              { -33364, 10, -4 },
              { -26486, 10, -4 },
              { -23215, 10, -4 },
              { 1632, 10, -3 },
              { 20438, 10, -4 },
              { -13791, 10, -4 },
              { -20792, 10, -4 },
              { 18787, 10, -4 },
              { 7887, 10, -4 },
              { -25886, 10, -4 },
              { -15273, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035F77BB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1058121, 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 { 61003, 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 {
                  "10076449 9 18410304622478517294",
                  "11578080 2 17126756914391506417",
                  "12035758 1 18343032089722133475",
                  "12156800 1 16812415060966766153",
                  "12422481 6 17986110708341328027",
                  "12788726 201 18188202084035677856",
                  "13402501 40 18130792213783285998",
                  "14117953 113 18341041961824535965",
                  "14674994 50 17346026870568910966",
                  "14787075 74 17748825202914546531",
                  "15439362 3 16823892640350044836",
                  "15513586 35 15661341685051078482",
                  "16728300 4 17898555493525857146",
                  "17349148 13 17632306699822676650",
                  "19319366 153 17748823017050798602",
                  "20028762 73 18130784607713099319",
                  "20764821 26 18198913684662948039",
                  "21033648 29 17846486024479301602",
                  "3383291 50 18411414016658022610",
                  "340366 18 18341047539932271566",
                  "4144715 1 17179119017410077779",
                  "563151 248 16845573158413239159",
                  "563151 40 17553231829567044080",
                  "563151 74 16485544728696438384",
                  "57527358 35 15286796627357872127",
                  "59755656 215 18200027323076547645",
                  "70251023 43 17975698612304698802",
                  "77296 10 14332585361928486422"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66337, 10, -2 },
                  { 1058, 10, -2 },
                  { 404, 10, -2 },
                  { 195, 10, -2 },
                  { 738, 10, -2 },
                  { 169, 10, -2 },
                  { 32, 10, -2 },
                  { -405, 10, -2 },
                  { -63, 10, -2 },
                  { -127, 10, -2 },
                  { -161, 10, -2 },
                  { 4, 10, -2 },
                  { -107, 10, -2 },
                  { 2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1486621, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3604, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              64,
              50,
              42,
              15,
              72,
              68,
              33,
              51,
              67,
              8,
              34,
              71,
              65,
              25,
              41,
              31,
              55,
              59,
              6,
              12,
              52,
              66,
              26,
              13,
              56,
              5,
              63,
              30,
              23,
              37,
              40,
              35,
              53,
              28,
              24,
              27,
              38,
              60,
              44,
              54,
              11,
              7,
              14,
              69,
              70,
              29,
              2,
              57,
              43,
              61,
              62,
              4,
              49,
              36,
              3,
              32,
              22,
              47,
              58,
              21,
              48,
              46,
              45,
              16,
              39,
              18,
              17,
              19,
              20,
              10,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "50",
          "1 -0.11",
          "11 -0.07",
          "13 -0.15",
          "14 0.57",
          "15 0.57",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.09",
          "21 0.09",
          "22 -0.15",
          "23 -0.15",
          "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",
          "32 0.11",
          "33 -0.15",
          "34 0.27",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 0.03",
          "40 0.4",
          "41 0.4",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.88",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 -0.05",
          "7 0.05",
          "8 -0.09",
          "9 -0.24"
        }
      },
      {
        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 { 5, 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 {
          "12",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "5 4 6 8 9 11 rings",
          "6 10 12 16 19 22 23 rings",
          "6 20 24 25 28 29 32 rings",
          "6 21 26 27 30 31 33 rings",
          "6 7 10 12 13 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 12
    }
  }
}