PC-Compounds ::= {
  {
    id {
      id cid 5547949
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        2,
        4,
        5,
        13,
        6,
        10,
        9,
        8,
        9,
        11,
        10,
        14,
        12,
        15,
        22,
        23,
        24,
        15,
        21,
        16,
        17,
        25,
        26,
        27,
        28,
        18,
        29,
        19,
        30,
        20,
        31,
        20,
        32,
        33
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop -1,
        lbottom 2,
        right 9,
        rtop 12,
        rbottom 7,
        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
        },
        conformers {
          {
            x {
              { 17007, 10, -4 },
              { 2681, 10, -4 },
              { -54356, 10, -4 },
              { 18552, 10, -4 },
              { 18325, 10, -4 },
              { -7986, 10, -4 },
              { -18949, 10, -4 },
              { -30526, 10, -4 },
              { -19017, 10, -4 },
              { -43647, 10, -4 },
              { -5248, 10, -4 },
              { -32132, 10, -4 },
              { 29031, 10, -4 },
              { -31697, 10, -4 },
              { -43539, 10, -4 },
              { 33698, 10, -4 },
              { 33604, 10, -4 },
              { 43197, 10, -4 },
              { 43104, 10, -4 },
              { 47899, 10, -4 },
              { -32182, 10, -4 },
              { 369, 10, -4 },
              { 15, 10, -3 },
              { -6377, 10, -4 },
              { -40302, 10, -4 },
              { -2307, 10, -3 },
              { -32961, 10, -4 },
              { -53096, 10, -4 },
              { 30104, 10, -4 },
              { 29934, 10, -4 },
              { 46915, 10, -4 },
              { 46749, 10, -4 },
              { 55286, 10, -4 }
            },
            y {
              { -15285, 10, -4 },
              { -7432, 10, -4 },
              { 11132, 10, -4 },
              { -22081, 10, -4 },
              { -22367, 10, -4 },
              { -16446, 10, -4 },
              { 539, 10, -3 },
              { 12287, 10, -4 },
              { -9614, 10, -4 },
              { 5123, 10, -4 },
              { 11633, 10, -4 },
              { -16439, 10, -4 },
              { -2364, 10, -4 },
              { 27288, 10, -4 },
              { -9592, 10, -4 },
              { 248, 10, -3 },
              { 2726, 10, -4 },
              { 12695, 10, -4 },
              { 1294, 10, -3 },
              { 17924, 10, -4 },
              { -27285, 10, -4 },
              { 10961, 10, -4 },
              { 9951, 10, -4 },
              { 22533, 10, -4 },
              { 30442, 10, -4 },
              { 32136, 10, -4 },
              { 31252, 10, -4 },
              { -14716, 10, -4 },
              { -139, 10, -3 },
              { -938, 10, -4 },
              { 16594, 10, -4 },
              { 17032, 10, -4 },
              { 25886, 10, -4 }
            },
            z {
              { -135, 10, -4 },
              { -1, 10, -4 },
              { 39, 10, -4 },
              { -12851, 10, -4 },
              { 12459, 10, -4 },
              { -51, 10, -4 },
              { 159, 10, -4 },
              { -29, 10, -4 },
              { 59, 10, -4 },
              { -11, 10, -4 },
              { 651, 10, -4 },
              { 4, 10, -3 },
              { -5, 10, -3 },
              { -441, 10, -4 },
              { 12, 10, -4 },
              { 12062, 10, -4 },
              { -12097, 10, -4 },
              { 12129, 10, -4 },
              { -12028, 10, -4 },
              { 85, 10, -4 },
              { 37, 10, -4 },
              { -877, 10, -3 },
              { 10083, 10, -4 },
              { 1394, 10, -4 },
              { -6447, 10, -4 },
              { -5075, 10, -4 },
              { 9683, 10, -4 },
              { 0, 10, 0 },
              { 21547, 10, -4 },
              { -21635, 10, -4 },
              { 2156, 10, -3 },
              { -21405, 10, -4 },
              { 137, 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 "0054A7AD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 695565, 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 { 30467, 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 {
                  "10498660 4 18342741827463933032",
                  "10646746 165 18413107260443065452",
                  "10670039 82 18334305266576196908",
                  "11595378 159 17676478424222971881",
                  "12173636 292 18339637841982886751",
                  "12236239 1 17822288037574910696",
                  "12390115 104 18058463015057570465",
                  "12403814 3 17530676624307191837",
                  "12596602 18 17023183880784880584",
                  "12633257 1 16153422896257034040",
                  "12788726 201 17029392973925337186",
                  "13140716 1 17976543041729744835",
                  "13224815 77 18411418410150213386",
                  "13583140 156 15503227837094803464",
                  "13675066 3 11891333179158746207",
                  "14341114 328 17676763270970101520",
                  "14528608 73 18202560704871549125",
                  "15196674 1 18410855468734037578",
                  "15536298 74 18340209600376363190",
                  "18186145 218 18118123572009257703",
                  "20645477 70 16917076520975037564",
                  "20715895 44 17829030032075532533",
                  "23227448 37 18128532858763235853",
                  "23557571 272 18269007521101238807",
                  "23559900 14 18055632811201528111",
                  "245318 6 17026297801258649468",
                  "341906 21 18335137609277832988",
                  "34797466 226 17274826908374513301",
                  "34934 24 18411414021115811967",
                  "350125 39 18336827486094184022",
                  "38570 142 16734695159178889452",
                  "4340502 62 16805326578881334643",
                  "474 4 17821734957034115204",
                  "5104073 3 18335988558737892643",
                  "59755656 215 18341900654472825982",
                  "633830 44 18334011731241634862",
                  "67856867 119 18335693906374593634",
                  "7097593 13 17538269649408209211",
                  "7808743 9 18124311868749190216",
                  "960060 61 12967130536221229984",
                  "9709674 26 18411423899266552535",
                  "9981440 41 18260547865694297578"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38698, 10, -2 },
                  { 1104, 10, -2 },
                  { 247, 10, -2 },
                  { 103, 10, -2 },
                  { 129, 10, -2 },
                  { 2, 10, -2 },
                  { -1, 10, -2 },
                  { -525, 10, -2 },
                  { 0, 10, 0 },
                  { 49, 10, -2 },
                  { -2, 10, -2 },
                  { -141, 10, -2 },
                  { 7, 10, -2 },
                  { 2, 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 { 814148, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2186, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              3,
              2,
              9,
              5,
              4,
              8,
              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 {
          "27",
          "1 1.49",
          "10 0.54",
          "11 0.14",
          "12 -0.14",
          "13 -0.01",
          "14 0.14",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.12",
          "20 -0.15",
          "21 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.65",
          "5 -0.65",
          "6 -0.51",
          "7 -0.12",
          "8 -0.12",
          "9 0.42"
        }
      },
      {
        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 { 3, 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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "6 13 16 17 18 19 20 rings",
          "6 7 8 9 10 12 15 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 3
    }
  }
}