PC-Compounds ::= {
  {
    id {
      id cid 62443
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16
      },
      aid2 {
        5,
        7,
        6,
        8,
        9,
        11,
        10,
        12,
        7,
        9,
        17,
        8,
        10,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        13,
        15,
        14,
        16,
        14,
        27,
        28,
        16,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 7,
        bottom 9,
        below 17,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 8,
        bottom 10,
        below 18,
        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
        },
        conformers {
          {
            x {
              { 59684, 10, -4 },
              { -59684, 10, -4 },
              { 27268, 10, -4 },
              { -27266, 10, -4 },
              { 47826, 10, -4 },
              { -47825, 10, -4 },
              { 5712, 10, -3 },
              { -57119, 10, -4 },
              { 35291, 10, -4 },
              { -35291, 10, -4 },
              { 13799, 10, -4 },
              { -13801, 10, -4 },
              { 5143, 10, -4 },
              { -8658, 10, -4 },
              { 8656, 10, -4 },
              { -5144, 10, -4 },
              { 4711, 10, -3 },
              { -47109, 10, -4 },
              { 54366, 10, -4 },
              { 63299, 10, -4 },
              { -54364, 10, -4 },
              { -63295, 10, -4 },
              { 30152, 10, -4 },
              { 37809, 10, -4 },
              { -30152, 10, -4 },
              { -3781, 10, -3 },
              { 9099, 10, -4 },
              { -15038, 10, -4 },
              { 15037, 10, -4 },
              { -91, 10, -2 }
            },
            y {
              { -5843, 10, -4 },
              { 5843, 10, -4 },
              { 4007, 10, -4 },
              { -4007, 10, -4 },
              { 584, 10, -4 },
              { -583, 10, -4 },
              { 737, 10, -3 },
              { -7371, 10, -4 },
              { -5933, 10, -4 },
              { 5935, 10, -4 },
              { 2028, 10, -4 },
              { -2028, 10, -4 },
              { 12965, 10, -4 },
              { 10937, 10, -4 },
              { -10937, 10, -4 },
              { -12966, 10, -4 },
              { 405, 10, -3 },
              { -4047, 10, -4 },
              { 8357, 10, -4 },
              { 15396, 10, -4 },
              { -8359, 10, -4 },
              { -15396, 10, -4 },
              { -10546, 10, -4 },
              { -13687, 10, -4 },
              { 10549, 10, -4 },
              { 13688, 10, -4 },
              { 23085, 10, -4 },
              { 19719, 10, -4 },
              { -19719, 10, -4 },
              { -23087, 10, -4 }
            },
            z {
              { 3855, 10, -4 },
              { 3854, 10, -4 },
              { -3488, 10, -4 },
              { -3488, 10, -4 },
              { 8304, 10, -4 },
              { 8304, 10, -4 },
              { -1076, 10, -4 },
              { -1074, 10, -4 },
              { 2864, 10, -4 },
              { 2863, 10, -4 },
              { -3486, 10, -4 },
              { -3487, 10, -4 },
              { -3487, 10, -4 },
              { -3486, 10, -4 },
              { -3486, 10, -4 },
              { -3487, 10, -4 },
              { 18504, 10, -4 },
              { 18504, 10, -4 },
              { -11494, 10, -4 },
              { 2743, 10, -4 },
              { -11494, 10, -4 },
              { 2745, 10, -4 },
              { 11391, 10, -4 },
              { -447, 10, -3 },
              { 1139, 10, -3 },
              { -4473, 10, -4 },
              { -3545, 10, -4 },
              { -3758, 10, -4 },
              { -3757, 10, -4 },
              { -3545, 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 "0000F3EB00000003"
              },
              {
                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 { 532576, 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 { 25374, 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 {
                  "10354089 29 16773797000327595752",
                  "106641 1 18338517542164759026",
                  "11287383 113 15213305248418717380",
                  "11401426 45 18344145895375278895",
                  "11796584 16 16008750208319404795",
                  "12236239 1 18410573993741385784",
                  "12714333 28 13039185905244545802",
                  "13288520 33 14201398279111773943",
                  "13533116 47 17458900454007197162",
                  "13760787 5 18114459058414346060",
                  "13862211 1 18407757049478352943",
                  "1420 363 17458346329625895562",
                  "14251718 22 11169911684320467267",
                  "14251752 14 10447661162062638123",
                  "14251764 46 17275103929338080694",
                  "14350574 20 7997963570872797211",
                  "15048467 5 17132114640989687138",
                  "17834076 25 15339119039316421384",
                  "187816 3 8935000377796060388",
                  "200 152 12829205572602474735",
                  "20281389 69 17775565329880962152",
                  "20645477 56 16630525133322581133",
                  "20645477 70 11675143849454323992",
                  "20735858 18 18343865524184324123",
                  "21267235 1 18334295324085329218",
                  "21637258 2 15647046101164780939",
                  "22224240 67 18272364291271942731",
                  "23402539 116 17489581281854710165",
                  "23402655 69 9295020033543301163",
                  "23559900 14 7925614593405861734",
                  "25147074 1 18194401323296752351",
                  "26918003 58 17603589633980439513",
                  "2916195 48 17060334128366823859",
                  "29717793 49 8214148477979905928",
                  "42630746 31 18131636651725128206",
                  "42788 4 18411136939405134000",
                  "4340502 62 15338841975440072548",
                  "4463277 17 18334012795902757748",
                  "465052 167 17748832920854765114",
                  "474229 33 18411700984828650815",
                  "59755656 520 14189570827831321124"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 3058, 10, -1 },
                  { 1427, 10, -2 },
                  { 115, 10, -2 },
                  { 77, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -6, 10, -2 },
                  { 0, 10, 0 },
                  { -351, 10, -2 },
                  { 0, 10, 0 },
                  { 12, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -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 { 635148, 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 { 1758, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              18,
              23,
              1,
              2,
              53,
              27,
              40,
              49,
              17,
              7,
              19,
              52,
              54,
              4,
              21,
              13,
              5,
              48,
              25,
              6,
              33,
              31,
              46,
              11,
              15,
              50,
              28,
              12,
              30,
              20,
              38,
              42,
              41,
              14,
              47,
              16,
              37,
              24,
              10,
              55,
              29,
              8,
              32,
              51,
              9,
              34,
              44,
              43,
              22,
              45,
              35,
              26,
              39,
              36
            }
          }
        }
      }
    },
    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 {
          "26",
          "1 -0.3",
          "10 0.38",
          "11 0.08",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.1",
          "18 0.1",
          "19 0.1",
          "2 -0.3",
          "20 0.1",
          "21 0.1",
          "22 0.1",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "4 -0.36",
          "5 -0.05",
          "6 -0.05",
          "7 -0.05",
          "8 -0.05",
          "9 0.38"
        }
      },
      {
        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 { 72, 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 11 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}