PC-Compounds ::= {
  {
    id {
      id cid 3722003
    },
    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
      },
      element {
        s,
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        34,
        35
      },
      aid2 {
        5,
        6,
        9,
        27,
        27,
        32,
        16,
        19,
        10,
        11,
        14,
        12,
        13,
        17,
        15,
        45,
        12,
        36,
        37,
        13,
        38,
        39,
        40,
        41,
        42,
        43,
        15,
        16,
        19,
        18,
        22,
        44,
        20,
        21,
        20,
        23,
        24,
        46,
        26,
        47,
        25,
        48,
        25,
        49,
        50,
        29,
        30,
        28,
        31,
        51,
        33,
        52,
        34,
        53,
        32,
        54,
        55,
        35,
        56,
        35,
        57,
        58
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 17,
        ltop 8,
        lbottom 44,
        right 22,
        rtop 26,
        rbottom 47,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 18507, 10, -4 },
              { -2255, 10, -4 },
              { 22736, 10, -4 },
              { 4471, 10, -3 },
              { 20761, 10, -4 },
              { 27057, 10, -4 },
              { 5714, 10, -4 },
              { -21594, 10, -4 },
              { 17015, 10, -4 },
              { -3184, 10, -4 },
              { -626, 10, -4 },
              { -15254, 10, -4 },
              { -12696, 10, -4 },
              { 19133, 10, -4 },
              { 25194, 10, -4 },
              { 27719, 10, -4 },
              { -35011, 10, -4 },
              { 42407, 10, -4 },
              { 398, 10, -2 },
              { 48242, 10, -4 },
              { 50552, 10, -4 },
              { -43987, 10, -4 },
              { 62172, 10, -4 },
              { 64437, 10, -4 },
              { 70235, 10, -4 },
              { -58436, 10, -4 },
              { 2343, 10, -4 },
              { -6838, 10, -4 },
              { -6731, 10, -3 },
              { -62896, 10, -4 },
              { -18303, 10, -4 },
              { -1713, 10, -3 },
              { -80996, 10, -4 },
              { -76583, 10, -4 },
              { -85633, 10, -4 },
              { -6534, 10, -4 },
              { 1952, 10, -4 },
              { 6365, 10, -4 },
              { -3809, 10, -4 },
              { -12271, 10, -4 },
              { -21789, 10, -4 },
              { -17814, 10, -4 },
              { -9394, 10, -4 },
              { -3809, 10, -3 },
              { 7432, 10, -4 },
              { 46292, 10, -4 },
              { -41098, 10, -4 },
              { 66918, 10, -4 },
              { 70729, 10, -4 },
              { 81043, 10, -4 },
              { -5662, 10, -4 },
              { -6385, 10, -3 },
              { -56109, 10, -4 },
              { -26975, 10, -4 },
              { -243, 10, -2 },
              { -88045, 10, -4 },
              { -80197, 10, -4 },
              { -96289, 10, -4 }
            },
            y {
              { -2693, 10, -3 },
              { -41899, 10, -4 },
              { 31724, 10, -4 },
              { -15167, 10, -4 },
              { -22919, 10, -4 },
              { -36615, 10, -4 },
              { 11689, 10, -4 },
              { 9545, 10, -4 },
              { -13188, 10, -4 },
              { 5116, 10, -4 },
              { 21999, 10, -4 },
              { -765, 10, -4 },
              { 16117, 10, -4 },
              { 9265, 10, -4 },
              { -2224, 10, -4 },
              { 20935, 10, -4 },
              { 11975, 10, -4 },
              { 19279, 10, -4 },
              { -4378, 10, -4 },
              { 709, 10, -3 },
              { 30112, 10, -4 },
              { 6528, 10, -4 },
              { 5697, 10, -4 },
              { 28704, 10, -4 },
              { 16519, 10, -4 },
              { 9371, 10, -4 },
              { -3468, 10, -3 },
              { -35846, 10, -4 },
              { -563, 10, -4 },
              { 21925, 10, -4 },
              { -43, 10, -1 },
              { -46878, 10, -4 },
              { 2129, 10, -4 },
              { 24616, 10, -4 },
              { 14717, 10, -4 },
              { 12554, 10, -4 },
              { -274, 10, -3 },
              { 26054, 10, -4 },
              { 30303, 10, -4 },
              { -8984, 10, -4 },
              { -518, 10, -3 },
              { 24123, 10, -4 },
              { 8734, 10, -4 },
              { 19138, 10, -4 },
              { -1058, 10, -3 },
              { 39727, 10, -4 },
              { -774, 10, -4 },
              { -3709, 10, -4 },
              { 37122, 10, -4 },
              { 15444, 10, -4 },
              { -31863, 10, -4 },
              { -10424, 10, -4 },
              { 29907, 10, -4 },
              { -45181, 10, -4 },
              { -52392, 10, -4 },
              { -5577, 10, -4 },
              { 34429, 10, -4 },
              { 16815, 10, -4 }
            },
            z {
              { -1876, 10, -4 },
              { 12252, 10, -4 },
              { -5638, 10, -4 },
              { 7711, 10, -4 },
              { -15628, 10, -4 },
              { 4713, 10, -4 },
              { 827, 10, -4 },
              { 6773, 10, -4 },
              { 8047, 10, -4 },
              { -8767, 10, -4 },
              { 9068, 10, -4 },
              { -1467, 10, -4 },
              { 16367, 10, -4 },
              { 1196, 10, -4 },
              { 4473, 10, -4 },
              { -2569, 10, -4 },
              { 6399, 10, -4 },
              { -2565, 10, -4 },
              { 4628, 10, -4 },
              { 896, 10, -4 },
              { -6096, 10, -4 },
              { -1928, 10, -4 },
              { 841, 10, -4 },
              { -6148, 10, -4 },
              { -2686, 10, -4 },
              { -1941, 10, -4 },
              { -2411, 10, -4 },
              { -12291, 10, -4 },
              { -5774, 10, -4 },
              { 1879, 10, -4 },
              { -7778, 10, -4 },
              { 5388, 10, -4 },
              { -579, 10, -3 },
              { 1864, 10, -4 },
              { -197, 10, -3 },
              { -16108, 10, -4 },
              { -14402, 10, -4 },
              { 16483, 10, -4 },
              { 2644, 10, -4 },
              { 5109, 10, -4 },
              { -902, 10, -3 },
              { 21839, 10, -4 },
              { 23781, 10, -4 },
              { 13945, 10, -4 },
              { 10623, 10, -4 },
              { -884, 10, -3 },
              { -941, 10, -3 },
              { 3503, 10, -4 },
              { -8891, 10, -4 },
              { -2732, 10, -4 },
              { -22282, 10, -4 },
              { -8759, 10, -4 },
              { 4748, 10, -4 },
              { -13875, 10, -4 },
              { 11305, 10, -4 },
              { -8773, 10, -4 },
              { 4798, 10, -4 },
              { -1991, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0038CB1300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1037581, 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 { 60943, 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 {
                  "10411042 1 17760365497014947898",
                  "1100329 8 18410006625069048450",
                  "11135609 187 18412262822781428609",
                  "11719270 70 18411978044399529385",
                  "11991303 11 18263645220061563887",
                  "12522641 33 18408040702720589087",
                  "13150687 139 18411146827089847190",
                  "1361 2 18409730617189488683",
                  "13692114 37 18129931369198631074",
                  "14117953 113 18410858733568676380",
                  "14190465 44 18197484333059910440",
                  "15131766 46 15721387472066337172",
                  "15183329 4 18411981347963343609",
                  "15264996 74 18129658746091612142",
                  "15400415 2 18410291402822647657",
                  "15439362 3 18411140208397511884",
                  "15444296 8 17412462811740739615",
                  "15483637 11 18266177434412437715",
                  "15484559 13 18339931423966217142",
                  "15927050 60 18341046415131446559",
                  "15968369 153 17553463075254805223",
                  "16728300 4 17101126929218809050",
                  "16993438 75 18117846714518776779",
                  "17138139 8 17844787348293403431",
                  "18365409 1 18339644567880956823",
                  "20028762 73 18129097810325034382",
                  "21360443 126 18409731802347560166",
                  "21583282 1 17822588174179053966",
                  "23576562 1 17972051494282410644",
                  "255183 451 17983581793333595630",
                  "27425 322 17458349701265023744",
                  "335352 9 18409173208630446820",
                  "3633792 109 18341055120829506913",
                  "38695281 34 18409452474828026161",
                  "4058900 60 18339368474424323689",
                  "4073 2 17895198848077314609",
                  "4098825 35 18334853867176172589",
                  "5265222 85 18339360889759979145",
                  "59520647 119 18337389452970086695",
                  "6057620 51 18342454830087922009",
                  "99344 41 18410572864877455253"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 68956, 10, -2 },
                  { 1926, 10, -2 },
                  { 578, 10, -2 },
                  { 104, 10, -2 },
                  { 2822, 10, -2 },
                  { 843, 10, -2 },
                  { 6, 10, -2 },
                  { -2127, 10, -2 },
                  { -29, 10, -1 },
                  { -1, 10, 0 },
                  { -8, 10, -2 },
                  { 3, 10, -2 },
                  { 37, 10, -2 },
                  { -128, 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 { 1488392, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3773, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              11,
              10,
              21,
              16,
              19,
              14,
              15,
              18,
              9,
              5,
              12,
              2,
              7,
              13,
              17,
              6,
              20,
              22,
              3,
              4,
              8
            }
          }
        }
      }
    },
    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 1.5",
          "10 0.37",
          "11 0.37",
          "12 0.37",
          "13 0.37",
          "14 0.11",
          "15 0.21",
          "16 0.47",
          "17 -0.05",
          "18 0.09",
          "19 0.47",
          "2 -0.08",
          "20 0.09",
          "21 -0.15",
          "22 -0.18",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.03",
          "27 -0.02",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.11",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "4 -0.57",
          "44 0.15",
          "45 0.42",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.65",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.65",
          "7 -0.84",
          "8 -0.84",
          "9 -0.75"
        }
      },
      {
        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 { 72, 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 {
          "12",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 8 cation",
          "1 9 donor",
          "5 2 27 28 31 32 rings",
          "6 14 15 16 18 19 20 rings",
          "6 18 20 21 23 24 25 rings",
          "6 26 29 30 33 34 35 rings",
          "6 7 8 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 3
    }
  }
}