PC-Compounds ::= {
  {
    id {
      id cid 59273337
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16
      },
      aid2 {
        12,
        13,
        10,
        24,
        11,
        25,
        14,
        27,
        15,
        13,
        15,
        16,
        15,
        17,
        16,
        17,
        17,
        28,
        29,
        11,
        13,
        18,
        12,
        19,
        14,
        21,
        20,
        22,
        23,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 13,
        bottom 11,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 12,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 14,
        bottom 11,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 10,
        bottom 6,
        below 20,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 13521, 10, -4 },
              { 9142, 10, -4 },
              { 32166, 10, -4 },
              { 29286, 10, -4 },
              { -17002, 10, -4 },
              { -7781, 10, -4 },
              { -31315, 10, -4 },
              { -22553, 10, -4 },
              { -45785, 10, -4 },
              { 12788, 10, -4 },
              { 27343, 10, -4 },
              { 26904, 10, -4 },
              { 5823, 10, -4 },
              { 29842, 10, -4 },
              { -18644, 10, -4 },
              { -10659, 10, -4 },
              { -33075, 10, -4 },
              { 10309, 10, -4 },
              { 33856, 10, -4 },
              { 6233, 10, -4 },
              { 33633, 10, -4 },
              { 39822, 10, -4 },
              { 22431, 10, -4 },
              { 14315, 10, -4 },
              { 41402, 10, -4 },
              { -201, 10, -3 },
              { 31241, 10, -4 },
              { -47387, 10, -4 },
              { -53912, 10, -4 }
            },
            y {
              { -3896, 10, -4 },
              { 2316, 10, -4 },
              { 20071, 10, -4 },
              { -26831, 10, -4 },
              { 23355, 10, -4 },
              { 2716, 10, -4 },
              { 6386, 10, -4 },
              { -14999, 10, -4 },
              { -11074, 10, -4 },
              { 11015, 10, -4 },
              { 8794, 10, -4 },
              { -3217, 10, -4 },
              { 688, 10, -3 },
              { -16458, 10, -4 },
              { 11509, 10, -4 },
              { -1037, 10, -3 },
              { -6196, 10, -4 },
              { 21293, 10, -4 },
              { 7231, 10, -4 },
              { 15106, 10, -4 },
              { -1976, 10, -4 },
              { -16383, 10, -4 },
              { -18727, 10, -4 },
              { 4948, 10, -4 },
              { 18231, 10, -4 },
              { -17028, 10, -4 },
              { -35156, 10, -4 },
              { -20793, 10, -4 },
              { -5089, 10, -4 }
            },
            z {
              { 9686, 10, -4 },
              { -19334, 10, -4 },
              { 2162, 10, -4 },
              { 7077, 10, -4 },
              { 6921, 10, -4 },
              { 247, 10, -3 },
              { 2087, 10, -4 },
              { -2556, 10, -4 },
              { -287, 10, -3 },
              { -8679, 10, -4 },
              { -5111, 10, -4 },
              { 4348, 10, -4 },
              { 4197, 10, -4 },
              { -2561, 10, -4 },
              { 3993, 10, -4 },
              { -814, 10, -4 },
              { -1018, 10, -4 },
              { -11509, 10, -4 },
              { -13765, 10, -4 },
              { 11444, 10, -4 },
              { 12913, 10, -4 },
              { -7051, 10, -4 },
              { -1028, 10, -3 },
              { -27135, 10, -4 },
              { 459, 10, -3 },
              { -2067, 10, -4 },
              { 2448, 10, -4 },
              { -5281, 10, -4 },
              { -1876, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0388707900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 502366, 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 { 60951, 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 {
                  "10922523 26 17967809436049362015",
                  "11769659 78 18338231566099459402",
                  "12932764 1 18339942440641856864",
                  "13571099 22 18333728022623025519",
                  "13581323 91 18272368663527167717",
                  "14144814 61 18410858771690456385",
                  "15375462 6 18413108389676754820",
                  "15442244 35 18266459806661928864",
                  "15536298 74 18412262831165277186",
                  "16945 1 18263376947824960952",
                  "17804303 29 18199470965449493682",
                  "18186145 218 17458059357333749579",
                  "19422 9 18411140208102158275",
                  "20559304 39 18411980277982924760",
                  "20645477 70 18411980269251020239",
                  "21501502 16 18342745078479687568",
                  "22445834 79 18336548218287441546",
                  "2255824 54 18186807976353697610",
                  "23402539 116 18130783495089274237",
                  "23463225 33 18411700941657464171",
                  "23559900 14 18343012264543264288",
                  "23598291 2 18264501606491361020",
                  "3312278 4 18265055923539515819",
                  "34934 24 18128250288780828581",
                  "474 4 17825111664660175508",
                  "6992083 37 18049170964316834888",
                  "7364860 26 18412825802693651360",
                  "74978 22 18338798892745920032",
                  "8030462 33 18262533562155478460",
                  "9709674 26 18411986861973097770"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 30058, 10, -2 },
                  { 647, 10, -2 },
                  { 215, 10, -2 },
                  { 97, 10, -2 },
                  { 35, 10, -1 },
                  { 3, 10, -1 },
                  { -31, 10, -2 },
                  { 189, 10, -2 },
                  { 0, 10, 0 },
                  { -106, 10, -2 },
                  { 36, 10, -2 },
                  { -38, 10, -2 },
                  { -8, 10, -2 },
                  { -72, 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 { 63541, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1679, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              10,
              11,
              14,
              5,
              15,
              9,
              13,
              4,
              7,
              3,
              12,
              6,
              8,
              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 {
          "23",
          "1 -0.56",
          "10 0.28",
          "11 0.28",
          "12 0.28",
          "13 0.58",
          "14 0.28",
          "15 0.84",
          "16 0.45",
          "17 0.71",
          "2 -0.68",
          "24 0.4",
          "25 0.4",
          "26 0.06",
          "27 0.4",
          "28 0.4",
          "29 0.4",
          "3 -0.68",
          "4 -0.68",
          "5 -0.57",
          "6 -0.42",
          "7 -0.66",
          "8 -0.66",
          "9 -0.85"
        }
      },
      {
        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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 donor",
          "1 9 donor",
          "5 1 10 11 12 13 rings",
          "6 6 7 8 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 4,
      atom-chiral-def 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}