PC-Compounds ::= {
  {
    id {
      id cid 56642948
    },
    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
      },
      element {
        s,
        o,
        n,
        n,
        n,
        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,
        1,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        17,
        18,
        11,
        4,
        16,
        28,
        17,
        17,
        32,
        33,
        7,
        8,
        10,
        9,
        12,
        11,
        16,
        13,
        21,
        14,
        22,
        13,
        15,
        23,
        24,
        15,
        25,
        26,
        27,
        19,
        29,
        30,
        20,
        31,
        34,
        35
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop -1,
        lbottom 3,
        right 17,
        rtop 5,
        rbottom 1,
        parity opposite,
        type planar
      },
      planar {
        left 8,
        ltop 6,
        lbottom 11,
        right 16,
        rtop 27,
        rbottom 3,
        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
        },
        conformers {
          {
            x {
              { -3849, 10, -3 },
              { -7554, 10, -4 },
              { -1284, 10, -3 },
              { -21098, 10, -4 },
              { -4436, 10, -3 },
              { 242, 10, -2 },
              { 32679, 10, -4 },
              { 9666, 10, -4 },
              { 27263, 10, -4 },
              { 2996, 10, -3 },
              { 4318, 10, -4 },
              { 465, 10, -2 },
              { 14238, 10, -4 },
              { 4373, 10, -3 },
              { 51992, 10, -4 },
              { 494, 10, -4 },
              { -33686, 10, -4 },
              { -41657, 10, -4 },
              { -45931, 10, -4 },
              { -39425, 10, -4 },
              { 34202, 10, -4 },
              { 23968, 10, -4 },
              { 53114, 10, -4 },
              { 10539, 10, -4 },
              { 47978, 10, -4 },
              { 62691, 10, -4 },
              { 3311, 10, -4 },
              { -16747, 10, -4 },
              { -3265, 10, -3 },
              { -49628, 10, -4 },
              { -55031, 10, -4 },
              { -43123, 10, -4 },
              { -53786, 10, -4 },
              { -43108, 10, -4 },
              { -30374, 10, -4 }
            },
            y {
              { -2697, 10, -4 },
              { 13836, 10, -4 },
              { -10616, 10, -4 },
              { -21232, 10, -4 },
              { -27627, 10, -4 },
              { -36, 10, -2 },
              { 7521, 10, -4 },
              { -1797, 10, -4 },
              { 20517, 10, -4 },
              { -1581, 10, -3 },
              { 11598, 10, -4 },
              { 6293, 10, -4 },
              { 22499, 10, -4 },
              { -16936, 10, -4 },
              { -5902, 10, -4 },
              { -11529, 10, -4 },
              { -19044, 10, -4 },
              { 5207, 10, -4 },
              { 19386, 10, -4 },
              { 29934, 10, -4 },
              { 28779, 10, -4 },
              { -24739, 10, -4 },
              { 14826, 10, -4 },
              { 32243, 10, -4 },
              { -26467, 10, -4 },
              { -6783, 10, -4 },
              { -21567, 10, -4 },
              { -1734, 10, -4 },
              { 4596, 10, -4 },
              { -235, 10, -4 },
              { 2118, 10, -3 },
              { -37321, 10, -4 },
              { -24512, 10, -4 },
              { 3999, 10, -3 },
              { 28751, 10, -4 }
            },
            z {
              { 7829, 10, -4 },
              { 7846, 10, -4 },
              { 2225, 10, -4 },
              { 58, 10, -3 },
              { 1991, 10, -4 },
              { -824, 10, -4 },
              { 936, 10, -4 },
              { 155, 10, -3 },
              { 5005, 10, -4 },
              { -4734, 10, -4 },
              { 5711, 10, -4 },
              { -1197, 10, -4 },
              { 7227, 10, -4 },
              { -6834, 10, -4 },
              { -5069, 10, -4 },
              { 239, 10, -4 },
              { 2796, 10, -4 },
              { -8104, 10, -4 },
              { -6065, 10, -4 },
              { -11107, 10, -4 },
              { 6229, 10, -4 },
              { -6254, 10, -4 },
              { 139, 10, -4 },
              { 10229, 10, -4 },
              { -9855, 10, -4 },
              { -6703, 10, -4 },
              { -2733, 10, -4 },
              { 5119, 10, -4 },
              { -14303, 10, -4 },
              { -13273, 10, -4 },
              { -386, 10, -4 },
              { -72, 10, -3 },
              { 4066, 10, -4 },
              { -9397, 10, -4 },
              { -16962, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03604D8400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 580017, 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 { 35541, 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 {
                  "1100329 8 16970551015161610355",
                  "12403259 226 18197214969895566843",
                  "13134695 92 17275099544113532312",
                  "13402501 40 18337952290779351565",
                  "13944108 23 17038088530374562709",
                  "14251751 93 18334572447790456403",
                  "14251752 14 18186804630695454550",
                  "14251757 17 18412261701425237721",
                  "14573314 32 18408321094416125039",
                  "15196674 1 18341898536199114146",
                  "17349148 13 15698280027372974757",
                  "17844677 252 18261118507865040846",
                  "200 152 17274823536529585480",
                  "20645477 70 17988655141783851918",
                  "21267235 1 18199483214675441258",
                  "21279426 13 18338518508764833862",
                  "221357 26 18341325678368038175",
                  "221490 88 18340771536859959856",
                  "22393880 68 18408035204471587731",
                  "23402539 116 16487258733678955361",
                  "23559900 14 18342737378241551378",
                  "350125 39 18411426141798338515",
                  "4214541 1 18411984680414236315",
                  "5104073 3 18342461481973886346",
                  "5281201 14 18340209699197404239",
                  "5283173 99 18336544928284619820",
                  "9709674 26 18265899248894982979"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39463, 10, -2 },
                  { 1139, 10, -2 },
                  { 304, 10, -2 },
                  { 9, 10, -1 },
                  { 155, 10, -2 },
                  { 32, 10, -2 },
                  { 5, 10, -2 },
                  { -5, 10, -1 },
                  { 266, 10, -2 },
                  { 311, 10, -2 },
                  { 17, 10, -2 },
                  { 37, 10, -2 },
                  { 29, 10, -2 },
                  { 196, 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 { 818593, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2246, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              7,
              52,
              38,
              49,
              43,
              36,
              46,
              28,
              3,
              12,
              26,
              51,
              40,
              34,
              15,
              21,
              29,
              23,
              19,
              39,
              16,
              47,
              33,
              20,
              27,
              6,
              41,
              32,
              22,
              44,
              42,
              37,
              13,
              31,
              11,
              18,
              25,
              17,
              14,
              35,
              24,
              45,
              5,
              30,
              10,
              8,
              50,
              4,
              9,
              48,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.37",
          "10 -0.15",
          "11 0.54",
          "12 -0.15",
          "13 -0.14",
          "14 -0.15",
          "15 -0.15",
          "16 -0.05",
          "17 0.64",
          "18 0.37",
          "19 -0.29",
          "2 -0.57",
          "20 -0.3",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.4",
          "3 -0.46",
          "31 0.15",
          "32 0.4",
          "33 0.4",
          "34 0.15",
          "35 0.15",
          "4 -0.49",
          "5 -0.85",
          "6 0.03",
          "7 0.03",
          "8 -0.01",
          "9 -0.18"
        }
      },
      {
        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 {
          "7",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 donor",
          "1 5 donor",
          "3 4 5 17 cation",
          "6 6 7 10 12 14 15 rings",
          "6 6 7 8 9 11 13 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 24
    }
  }
}