PC-Compounds ::= {
  {
    id {
      id cid 49783426
    },
    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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        cl,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        24,
        25,
        25,
        25,
        15,
        17,
        13,
        14,
        15,
        10,
        17,
        35,
        17,
        19,
        41,
        11,
        12,
        26,
        13,
        27,
        28,
        14,
        29,
        30,
        31,
        32,
        33,
        34,
        16,
        18,
        36,
        37,
        38,
        39,
        40,
        20,
        21,
        22,
        42,
        23,
        43,
        24,
        25,
        24,
        44
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { -6626, 10, -3 },
              { -4765, 10, -3 },
              { -60542, 10, -4 },
              { -64072, 10, -4 },
              { 68683, 10, -4 },
              { 403, 10, -4 },
              { 48029, 10, -4 },
              { 13704, 10, -4 },
              { -8759, 10, -4 },
              { 26165, 10, -4 },
              { 32951, 10, -4 },
              { 3557, 10, -3 },
              { 39113, 10, -4 },
              { 41769, 10, -4 },
              { 61384, 10, -4 },
              { 66988, 10, -4 },
              { 1515, 10, -4 },
              { 81352, 10, -4 },
              { -22492, 10, -4 },
              { -31389, 10, -4 },
              { -27138, 10, -4 },
              { -4493, 10, -3 },
              { -40678, 10, -4 },
              { -49574, 10, -4 },
              { -54142, 10, -4 },
              { 23752, 10, -4 },
              { 40935, 10, -4 },
              { 25862, 10, -4 },
              { 30282, 10, -4 },
              { 43665, 10, -4 },
              { 31307, 10, -4 },
              { 44281, 10, -4 },
              { 4906, 10, -3 },
              { 34147, 10, -4 },
              { 13882, 10, -4 },
              { 61094, 10, -4 },
              { 66482, 10, -4 },
              { 87633, 10, -4 },
              { 85435, 10, -4 },
              { 82256, 10, -4 },
              { -613, 10, -3 },
              { -27646, 10, -4 },
              { -20877, 10, -4 },
              { -44152, 10, -4 }
            },
            y {
              { -1088, 10, -3 },
              { 27367, 10, -4 },
              { 19344, 10, -4 },
              { 14091, 10, -4 },
              { 1205, 10, -3 },
              { -23822, 10, -4 },
              { 4721, 10, -4 },
              { -615, 10, -3 },
              { -2551, 10, -4 },
              { -13455, 10, -4 },
              { -1325, 10, -3 },
              { -808, 10, -3 },
              { 372, 10, -4 },
              { 5368, 10, -4 },
              { 8426, 10, -4 },
              { 7833, 10, -4 },
              { -12005, 10, -4 },
              { 12467, 10, -4 },
              { -4448, 10, -4 },
              { 6231, 10, -4 },
              { -16996, 10, -4 },
              { 4363, 10, -4 },
              { -18864, 10, -4 },
              { -8183, 10, -4 },
              { 16052, 10, -4 },
              { -23873, 10, -4 },
              { -20785, 10, -4 },
              { -16024, 10, -4 },
              { -7132, 10, -4 },
              { -15343, 10, -4 },
              { 8, 10, -1 },
              { -227, 10, -4 },
              { 8308, 10, -4 },
              { 13235, 10, -4 },
              { 3841, 10, -4 },
              { 14327, 10, -4 },
              { -247, 10, -3 },
              { 6117, 10, -4 },
              { 12096, 10, -4 },
              { 22782, 10, -4 },
              { 6857, 10, -4 },
              { 15962, 10, -4 },
              { -25733, 10, -4 },
              { -28701, 10, -4 }
            },
            z {
              { -8074, 10, -4 },
              { 4725, 10, -4 },
              { -10838, 10, -4 },
              { 9907, 10, -4 },
              { 8495, 10, -4 },
              { -53, 10, -4 },
              { 777, 10, -4 },
              { 6664, 10, -4 },
              { 3776, 10, -4 },
              { 6925, 10, -4 },
              { -6821, 10, -4 },
              { 17785, 10, -4 },
              { -10038, 10, -4 },
              { 13991, 10, -4 },
              { -769, 10, -4 },
              { -14756, 10, -4 },
              { 3123, 10, -4 },
              { -14753, 10, -4 },
              { 973, 10, -4 },
              { 2144, 10, -4 },
              { -2972, 10, -4 },
              { -635, 10, -4 },
              { -575, 10, -3 },
              { -4581, 10, -4 },
              { 755, 10, -4 },
              { 9377, 10, -4 },
              { -6882, 10, -4 },
              { -1471, 10, -3 },
              { 27342, 10, -4 },
              { 19282, 10, -4 },
              { -11073, 10, -4 },
              { -1963, 10, -3 },
              { 21609, 10, -4 },
              { 13624, 10, -4 },
              { 8453, 10, -4 },
              { -2131, 10, -3 },
              { -18424, 10, -4 },
              { -841, 10, -3 },
              { -24905, 10, -4 },
              { -11175, 10, -4 },
              { 6602, 10, -4 },
              { 5229, 10, -4 },
              { -4099, 10, -4 },
              { -8811, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F7A28200000001"
              },
              {
                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 { 463148, 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 { 35573, 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 {
                  "10 15 18259707779324127745",
                  "10554248 39 18192973959804897055",
                  "10595046 47 18410006611888643451",
                  "10670039 82 18413671300928134080",
                  "11315181 36 17894631491856673091",
                  "12236239 1 18187079551124933522",
                  "12390115 104 18131355181385983843",
                  "12596602 18 17022620845322529721",
                  "13668630 136 13758068593406460133",
                  "13690498 29 17773869977878581911",
                  "14251751 18 7925914781364871326",
                  "14251764 18 18040996262872955701",
                  "14528608 73 18343295964112664963",
                  "14556957 393 15697734695660570536",
                  "15183329 4 17561092380317727642",
                  "15188451 53 8286196132809421947",
                  "1577012 14 18335135384268359402",
                  "15961568 22 18334859402813712460",
                  "18222031 100 12895067405865339258",
                  "19427546 20 18410005568775956839",
                  "2026 5 14116699561862952692",
                  "20526848 3 18113341929537798188",
                  "20567600 247 12895080591836593628",
                  "21623969 137 14345792743130542224",
                  "21637258 2 11887676156894380690",
                  "22061861 79 15985103007039721925",
                  "221357 26 16702306763138076018",
                  "22224240 67 14707204466165311338",
                  "23081809 10 18335690633424839371",
                  "23559900 14 17704068516679527042",
                  "300161 21 18334290955222666587",
                  "3472631 163 18335704979184852470",
                  "34797466 226 17560520710905345157",
                  "397830 11 11963682170165179982",
                  "4073 2 18113904874664178218",
                  "4098825 35 18341616971708858374",
                  "4325135 7 18412260670722991479",
                  "445580 37 18342461447482174217",
                  "5104073 3 13912865489880744164",
                  "543368 44 18334858308050140957",
                  "5718773 13 8430017751761222817",
                  "5758199 1 17748827445272330138",
                  "5937810 71 17846227652116702824",
                  "59682541 52 17274831221144028286"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 46786, 10, -2 },
                  { 2217, 10, -2 },
                  { 21, 10, -1 },
                  { 126, 10, -2 },
                  { 1287, 10, -2 },
                  { 39, 10, -2 },
                  { 7, 10, -2 },
                  { 1192, 10, -2 },
                  { -607, 10, -2 },
                  { -284, 10, -2 },
                  { -4, 10, -2 },
                  { 189, 10, -2 },
                  { 11, 10, -2 },
                  { -152, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 966237, 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 { 2689, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              77,
              25,
              45,
              65,
              86,
              73,
              39,
              28,
              59,
              93,
              95,
              26,
              41,
              33,
              44,
              89,
              81,
              58,
              13,
              43,
              88,
              12,
              37,
              75,
              7,
              69,
              64,
              55,
              63,
              79,
              52,
              68,
              24,
              92,
              14,
              6,
              91,
              87,
              82,
              76,
              57,
              67,
              30,
              47,
              70,
              53,
              17,
              35,
              31,
              66,
              71,
              22,
              15,
              49,
              32,
              3,
              94,
              96,
              9,
              11,
              36,
              48,
              40,
              29,
              21,
              50,
              97,
              60,
              16,
              51,
              72,
              74,
              56,
              8,
              90,
              5,
              20,
              46,
              84,
              85,
              4,
              19,
              80,
              78,
              34,
              23,
              42,
              54,
              18,
              83,
              2,
              10,
              38,
              61,
              27,
              62
            }
          }
        }
      }
    },
    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 {
          "27",
          "1 -0.18",
          "10 0.3",
          "13 0.3",
          "14 0.3",
          "15 0.57",
          "16 0.06",
          "17 0.69",
          "19 0.12",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 -0.14",
          "23 -0.15",
          "24 0.18",
          "25 1.16",
          "3 -0.34",
          "35 0.37",
          "4 -0.34",
          "41 0.37",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.66",
          "8 -0.73",
          "9 -0.55"
        }
      },
      {
        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 { 82, 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 {
          "7",
          "1 18 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 donor",
          "1 9 donor",
          "6 19 20 21 22 23 24 rings",
          "6 7 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}