PC-Compounds ::= {
  {
    id {
      id cid 50884597
    },
    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
      },
      element {
        i,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        20,
        9,
        4,
        9,
        10,
        8,
        6,
        11,
        24,
        7,
        8,
        9,
        13,
        14,
        15,
        12,
        16,
        17,
        18,
        25,
        26,
        27,
        21,
        28,
        22,
        29,
        19,
        30,
        20,
        31,
        32,
        33,
        34,
        20,
        35,
        23,
        36,
        23,
        37,
        38
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop -1,
        lbottom 5,
        right 7,
        rtop 9,
        rbottom 8,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { -69531, 10, -4 },
              { 18149, 10, -4 },
              { 24237, 10, -4 },
              { 17519, 10, -4 },
              { -18177, 10, -4 },
              { -7819, 10, -4 },
              { 3147, 10, -4 },
              { 5152, 10, -4 },
              { 16212, 10, -4 },
              { 37687, 10, -4 },
              { -29757, 10, -4 },
              { -42179, 10, -4 },
              { -5748, 10, -4 },
              { 43738, 10, -4 },
              { 45176, 10, -4 },
              { -28736, 10, -4 },
              { -53579, 10, -4 },
              { -43555, 10, -4 },
              { -40137, 10, -4 },
              { -52559, 10, -4 },
              { 57277, 10, -4 },
              { 58716, 10, -4 },
              { 64766, 10, -4 },
              { -19364, 10, -4 },
              { -1472, 10, -4 },
              { -13521, 10, -4 },
              { -9602, 10, -4 },
              { 38802, 10, -4 },
              { 40764, 10, -4 },
              { -19182, 10, -4 },
              { -63249, 10, -4 },
              { -40321, 10, -4 },
              { -37642, 10, -4 },
              { -53944, 10, -4 },
              { -39117, 10, -4 },
              { 62007, 10, -4 },
              { 64551, 10, -4 },
              { 75308, 10, -4 }
            },
            y {
              { -20761, 10, -4 },
              { -10238, 10, -4 },
              { 2399, 10, -4 },
              { 10997, 10, -4 },
              { 8928, 10, -4 },
              { 1976, 10, -4 },
              { 3509, 10, -4 },
              { 1185, 10, -3 },
              { -2734, 10, -4 },
              { -693, 10, -4 },
              { 2402, 10, -4 },
              { 8728, 10, -4 },
              { 19694, 10, -4 },
              { -9324, 10, -4 },
              { 4831, 10, -4 },
              { -1056, 10, -3 },
              { 2089, 10, -4 },
              { 22606, 10, -4 },
              { -172, 10, -2 },
              { -10874, 10, -4 },
              { -12433, 10, -4 },
              { 1721, 10, -4 },
              { -6913, 10, -4 },
              { 18328, 10, -4 },
              { 25074, 10, -4 },
              { 13277, 10, -4 },
              { 27416, 10, -4 },
              { -14078, 10, -4 },
              { 11588, 10, -4 },
              { -15706, 10, -4 },
              { 7053, 10, -4 },
              { 23032, 10, -4 },
              { 2964, 10, -3 },
              { 26071, 10, -4 },
              { -27289, 10, -4 },
              { -19154, 10, -4 },
              { 6019, 10, -4 },
              { -9335, 10, -4 }
            },
            z {
              { -12539, 10, -4 },
              { 18886, 10, -4 },
              { -483, 10, -4 },
              { -9303, 10, -4 },
              { 7797, 10, -4 },
              { 12962, 10, -4 },
              { 6504, 10, -4 },
              { -5484, 10, -4 },
              { 9613, 10, -4 },
              { -1738, 10, -4 },
              { 3289, 10, -4 },
              { 3807, 10, -4 },
              { -11704, 10, -4 },
              { 7397, 10, -4 },
              { -1213, 10, -3 },
              { -1762, 10, -4 },
              { -725, 10, -4 },
              { 9173, 10, -4 },
              { -6291, 10, -4 },
              { -5774, 10, -4 },
              { 6141, 10, -4 },
              { -13386, 10, -4 },
              { -4253, 10, -4 },
              { 11422, 10, -4 },
              { -20257, 10, -4 },
              { -15872, 10, -4 },
              { -5019, 10, -4 },
              { 15737, 10, -4 },
              { -19407, 10, -4 },
              { -2374, 10, -4 },
              { -307, 10, -4 },
              { 19627, 10, -4 },
              { 3216, 10, -4 },
              { 8872, 10, -4 },
              { -10208, 10, -4 },
              { 13245, 10, -4 },
              { -21475, 10, -4 },
              { -5232, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "03086FF500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1000004, 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 { 40598, 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 {
                  "10 15 11887679498173526863",
                  "10595046 47 18411421709043948752",
                  "106641 1 13973957740148596663",
                  "10693767 8 18114451302031347010",
                  "11315181 36 18131354111474948857",
                  "11545043 162 17489866033954686899",
                  "11796584 16 17775007855747293726",
                  "12166972 35 18341612667930204761",
                  "12236239 1 18335141981353885361",
                  "12516196 113 17489869349395171616",
                  "12838862 33 17167862011537454572",
                  "13288520 33 18202283611199330049",
                  "13583140 156 16702013137002708065",
                  "13673619 4 17703790366714502155",
                  "13685833 64 17203610419225491815",
                  "13760787 5 17530690896341188680",
                  "13782708 43 17275099557219928183",
                  "13911987 19 16515686645427825731",
                  "14294032 229 18270118982457400753",
                  "14341114 176 14189578550261113786",
                  "14528608 73 18259989284123015832",
                  "14848160 23 16917069949406107222",
                  "15183329 4 18113335310413134574",
                  "15238133 3 8502370053343220842",
                  "15475509 35 17418087681901781430",
                  "17844677 252 17989208156966416480",
                  "18222031 100 18334286595667343952",
                  "18335252 98 17275107254418332006",
                  "18681886 176 18342733056876619864",
                  "18769570 83 10953455232475681566",
                  "19489759 90 17847063251210216001",
                  "200 152 17968097499638032960",
                  "20567600 75 16988848245920830820",
                  "20612939 158 17603872242475446020",
                  "21033648 29 15194710212985129651",
                  "21054139 6 18410290315494522730",
                  "21150785 3 18336829783558503966",
                  "21236236 1 17676769755975677444",
                  "21267235 1 18339926013230622235",
                  "21521239 73 18113897178177332698",
                  "21637258 2 18130781282922556455",
                  "21641784 216 16443637774816428750",
                  "220451 1 18341902848462349986",
                  "221357 26 17313095367370946413",
                  "22224240 67 12823297909943957277",
                  "2297311 6 17988645212061835801",
                  "23081809 10 18260553299075384912",
                  "23198884 109 18040155128299371935",
                  "23402539 116 18187650184579512436",
                  "23522609 53 18118714082932276900",
                  "23559900 14 18059285569655294769",
                  "23569914 152 16161540353759997023",
                  "24771293 8 18261114110731984468",
                  "25147074 1 17387401355514388808",
                  "29717793 49 18261399914913682502",
                  "3004659 81 18413106194821658223",
                  "34797466 226 17632020844443749120",
                  "397830 11 17202748414920176482",
                  "465052 167 16343989117632410204",
                  "559249 180 18413106148336744719",
                  "5718773 13 17273968220443918399",
                  "59755656 215 17989486325409334863",
                  "7495541 125 17275101764764429672"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45947, 10, -2 },
                  { 1765, 10, -2 },
                  { 191, 10, -2 },
                  { 134, 10, -2 },
                  { 143, 10, -2 },
                  { 17, 10, -2 },
                  { 2, 10, -2 },
                  { -989, 10, -2 },
                  { -414, 10, -2 },
                  { -344, 10, -2 },
                  { -22, 10, -2 },
                  { 98, 10, -2 },
                  { 4, 10, -2 },
                  { -187, 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 { 977494, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2608, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              2,
              12,
              11,
              9,
              8,
              3,
              10,
              4,
              5,
              6,
              7
            }
          }
        }
      }
    },
    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 -0.08",
          "10 0.12",
          "11 0.1",
          "12 -0.14",
          "13 0.06",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.14",
          "19 -0.15",
          "2 -0.57",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.4",
          "28 0.15",
          "29 0.15",
          "3 -0.11",
          "30 0.15",
          "31 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.51",
          "5 -0.46",
          "6 -0.49",
          "7 0.45",
          "8 0.39",
          "9 0.63"
        }
      },
      {
        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 { 32, 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 1 hydrophobe",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "5 3 4 7 8 9 rings",
          "6 10 14 15 21 22 23 rings",
          "6 11 12 16 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}