PC-Compounds ::= {
  {
    id {
      id cid 70548121
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17
      },
      aid2 {
        8,
        9,
        11,
        12,
        33,
        16,
        34,
        16,
        7,
        8,
        11,
        9,
        13,
        16,
        10,
        18,
        14,
        15,
        11,
        12,
        19,
        17,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 9,
        bottom 13,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 6,
        bottom 10,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 11,
        bottom 12,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 3,
        top 10,
        bottom 17,
        below 20,
        parity any,
        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,
          30,
          31,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { 3211, 10, -4 },
              { 11531, 10, -4 },
              { 34374, 10, -4 },
              { -34837, 10, -4 },
              { -21924, 10, -4 },
              { -195, 10, -4 },
              { -11881, 10, -4 },
              { 7627, 10, -4 },
              { -14114, 10, -4 },
              { 20186, 10, -4 },
              { 10428, 10, -4 },
              { 29571, 10, -4 },
              { -986, 10, -3 },
              { -22167, 10, -4 },
              { -20358, 10, -4 },
              { -23117, 10, -4 },
              { 41524, 10, -4 },
              { 5779, 10, -4 },
              { 25707, 10, -4 },
              { 24546, 10, -4 },
              { -1045, 10, -4 },
              { -18532, 10, -4 },
              { -846, 10, -3 },
              { -32753, 10, -4 },
              { -18498, 10, -4 },
              { -21826, 10, -4 },
              { -14278, 10, -4 },
              { -30305, 10, -4 },
              { -216, 10, -2 },
              { 47235, 10, -4 },
              { 48383, 10, -4 },
              { 38407, 10, -4 },
              { 26772, 10, -4 },
              { -42296, 10, -4 }
            },
            y {
              { -20041, 10, -4 },
              { 23941, 10, -4 },
              { -15803, 10, -4 },
              { 7009, 10, -4 },
              { 19071, 10, -4 },
              { 5405, 10, -4 },
              { 1818, 10, -4 },
              { -5072, 10, -4 },
              { -13496, 10, -4 },
              { 263, 10, -3 },
              { 13373, 10, -4 },
              { -3047, 10, -4 },
              { 5483, 10, -4 },
              { -16581, 10, -4 },
              { -21189, 10, -4 },
              { 10331, 10, -4 },
              { 6169, 10, -4 },
              { -5532, 10, -4 },
              { 62, 10, -2 },
              { -4471, 10, -4 },
              { 534, 10, -4 },
              { 2825, 10, -4 },
              { 16284, 10, -4 },
              { -14053, 10, -4 },
              { -11065, 10, -4 },
              { -27266, 10, -4 },
              { -20691, 10, -4 },
              { -17289, 10, -4 },
              { -31814, 10, -4 },
              { 7427, 10, -4 },
              { 185, 10, -3 },
              { 16059, 10, -4 },
              { -21848, 10, -4 },
              { 1245, 10, -3 }
            },
            z {
              { -189, 10, -3 },
              { 404, 10, -3 },
              { -882, 10, -4 },
              { 4035, 10, -4 },
              { -10365, 10, -4 },
              { -4721, 10, -4 },
              { 3368, 10, -4 },
              { -11302, 10, -4 },
              { 839, 10, -4 },
              { -7065, 10, -4 },
              { -1744, 10, -4 },
              { 3326, 10, -4 },
              { 18177, 10, -4 },
              { -11937, 10, -4 },
              { 1253, 10, -3 },
              { -1908, 10, -4 },
              { 5498, 10, -4 },
              { -22079, 10, -4 },
              { -15882, 10, -4 },
              { 12967, 10, -4 },
              { 224, 10, -2 },
              { 24319, 10, -4 },
              { 19454, 10, -4 },
              { -10696, 10, -4 },
              { -20663, 10, -4 },
              { -14401, 10, -4 },
              { 21629, 10, -4 },
              { 14941, 10, -4 },
              { 10099, 10, -4 },
              { -377, 10, -3 },
              { 12865, 10, -4 },
              { 8984, 10, -4 },
              { -1238, 10, -4 },
              { 723, 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 "04347A9900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 567761, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 49379, 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 {
                  "10863032 1 18201992227290111874",
                  "11132069 177 18341604898355029962",
                  "12251169 10 18411423946378947224",
                  "12382932 28 18410854352628090282",
                  "12423570 1 13442486336552955359",
                  "12491281 212 15984829181478880424",
                  "12592029 89 18116716214390086907",
                  "13024252 1 15647051581838488335",
                  "13140716 1 18339086002746220513",
                  "13172582 1 18340780255580117652",
                  "13214271 11 18340475755990588884",
                  "13380535 76 18409449155066336519",
                  "13464514 151 17324631194436198253",
                  "13581323 91 18259989275132109165",
                  "14713566 1 18059570252755978931",
                  "15422964 175 17539140849174870875",
                  "15775835 57 18409454691057316580",
                  "16945 1 18041854921335223727",
                  "200 152 17702938261596874319",
                  "21501502 16 18267585886757295157",
                  "21524375 3 18336264518950233765",
                  "22344851 262 18333450928344080367",
                  "22802520 49 18263923418146843859",
                  "2334 1 18123475135440606813",
                  "23402539 116 18334284380097033845",
                  "23419403 2 15048883291680060103",
                  "23559900 14 18340204082414233902",
                  "2748010 2 18270413710652842286",
                  "296302 2 18060418010517422576",
                  "69090 78 18411695465937879439"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 32524, 10, -2 },
                  { 517, 10, -2 },
                  { 228, 10, -2 },
                  { 122, 10, -2 },
                  { 367, 10, -2 },
                  { 14, 10, -2 },
                  { -24, 10, -2 },
                  { 1, 10, -2 },
                  { -58, 10, -2 },
                  { -72, 10, -2 },
                  { 3, 10, -2 },
                  { -54, 10, -2 },
                  { 9, 10, -2 },
                  { 3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 667422, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 1923, 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,
              3,
              6,
              2,
              4,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "15",
          "1 -0.45",
          "10 0.05",
          "11 0.58",
          "12 0.28",
          "16 0.66",
          "2 -0.57",
          "3 -0.68",
          "33 0.4",
          "34 0.5",
          "4 -0.65",
          "5 -0.57",
          "6 -0.59",
          "7 0.36",
          "8 0.44",
          "9 0.23"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 28, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 16 anion",
          "3 9 14 15 hydrophobe",
          "4 6 8 10 11 rings",
          "7 1 6 7 8 9 10 11 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 2
    }
  }
}