PC-Compounds ::= {
  {
    id {
      id cid 71378740
    },
    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
      },
      element {
        cl,
        f,
        f,
        f,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        16,
        16,
        17,
        18,
        18,
        19
      },
      aid2 {
        17,
        13,
        13,
        13,
        12,
        18,
        14,
        15,
        9,
        10,
        14,
        15,
        11,
        20,
        21,
        12,
        22,
        23,
        13,
        24,
        25,
        16,
        17,
        26,
        19,
        19,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -50285, 10, -4 },
              { 37692, 10, -4 },
              { 44745, 10, -4 },
              { 25875, 10, -4 },
              { -16492, 10, -4 },
              { -1745, 10, -4 },
              { 1961, 10, -3 },
              { 5246, 10, -4 },
              { 1359, 10, -3 },
              { -7513, 10, -4 },
              { 26352, 10, -4 },
              { -17876, 10, -4 },
              { 33729, 10, -4 },
              { 1303, 10, -4 },
              { 13328, 10, -4 },
              { -28053, 10, -4 },
              { -37411, 10, -4 },
              { -25775, 10, -4 },
              { -36321, 10, -4 },
              { 16355, 10, -4 },
              { 738, 10, -3 },
              { -4476, 10, -4 },
              { -12499, 10, -4 },
              { 33087, 10, -4 },
              { 23872, 10, -4 },
              { -28761, 10, -4 },
              { -24476, 10, -4 },
              { -43431, 10, -4 }
            },
            y {
              { -1595, 10, -4 },
              { -15158, 10, -4 },
              { -1442, 10, -3 },
              { -24347, 10, -4 },
              { -10088, 10, -4 },
              { 16421, 10, -4 },
              { 33557, 10, -4 },
              { 12957, 10, -4 },
              { -95, 10, -4 },
              { 12435, 10, -4 },
              { -694, 10, -4 },
              { 1939, 10, -4 },
              { -1379, 10, -3 },
              { 14899, 10, -4 },
              { 24518, 10, -4 },
              { 5046, 10, -4 },
              { -4827, 10, -4 },
              { -19432, 10, -4 },
              { -17326, 10, -4 },
              { -1494, 10, -4 },
              { -8712, 10, -4 },
              { 10885, 10, -4 },
              { 22248, 10, -4 },
              { 7544, 10, -4 },
              { 343, 10, -4 },
              { 14889, 10, -4 },
              { -29007, 10, -4 },
              { -25268, 10, -4 }
            },
            z {
              { -14823, 10, -4 },
              { 9861, 10, -4 },
              { -10758, 10, -4 },
              { -5996, 10, -4 },
              { 13896, 10, -4 },
              { -23017, 10, -4 },
              { 10606, 10, -4 },
              { 2237, 10, -4 },
              { 3676, 10, -4 },
              { 11254, 10, -4 },
              { -4898, 10, -4 },
              { 7877, 10, -4 },
              { -2985, 10, -4 },
              { -11921, 10, -4 },
              { 6921, 10, -4 },
              { -998, 10, -4 },
              { -3884, 10, -4 },
              { 10845, 10, -4 },
              { 2108, 10, -4 },
              { 14216, 10, -4 },
              { 912, 10, -4 },
              { 21714, 10, -4 },
              { 11227, 10, -4 },
              { -2308, 10, -4 },
              { -15514, 10, -4 },
              { -5521, 10, -4 },
              { 1578, 10, -3 },
              { 97, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0441273400000001"
              },
              {
                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 { 350938, 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 { 25373, 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 18043245941447621795",
                  "12363563 72 18271253733157027990",
                  "12553582 1 18340785748938436530",
                  "12617007 42 17530964700537912493",
                  "13533116 47 18272090565191362859",
                  "13544592 145 18261381252953649261",
                  "14178342 30 14117255965868962443",
                  "14863182 85 17687477070805229946",
                  "15238133 3 15069438494511094093",
                  "15422964 175 18129095624592173950",
                  "15852999 172 17975406133747863345",
                  "17834072 14 18343015592799988347",
                  "18186145 218 18113609119526953297",
                  "18222031 100 17917429809228284606",
                  "18915476 22 18197754769532865756",
                  "19784866 34 12468644949330625252",
                  "20344682 10 12607403308561647245",
                  "20626108 58 16271064060786789887",
                  "20645477 70 18341043142286602411",
                  "20671657 53 18341338846157635873",
                  "20871999 31 18188213087172119301",
                  "21069387 34 18060418032387781015",
                  "21285901 2 17895751773445386775",
                  "21452121 71 18340784688187035120",
                  "22182313 1 17970063546998700627",
                  "23419403 2 18264463179482728764",
                  "23559900 14 18339635749827820696",
                  "2748010 2 18042125534545397347",
                  "5161694 15 18040992969002467167",
                  "7364860 26 18270122460214352440",
                  "81228 2 17768831770428020080",
                  "9709674 26 18191582163173498635"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 35612, 10, -2 },
                  { 787, 10, -2 },
                  { 281, 10, -2 },
                  { 151, 10, -2 },
                  { 249, 10, -2 },
                  { 69, 10, -2 },
                  { 47, 10, -2 },
                  { -491, 10, -2 },
                  { 222, 10, -2 },
                  { -271, 10, -2 },
                  { -45, 10, -2 },
                  { 39, 10, -2 },
                  { 4, 10, -1 },
                  { 13, 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 { 727359, 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 { 2071, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              6,
              8,
              88,
              54,
              32,
              70,
              31,
              100,
              60,
              66,
              58,
              84,
              98,
              43,
              63,
              99,
              16,
              30,
              79,
              55,
              50,
              4,
              90,
              39,
              15,
              21,
              11,
              22,
              61,
              97,
              89,
              80,
              76,
              45,
              62,
              33,
              91,
              36,
              37,
              44,
              96,
              77,
              46,
              72,
              3,
              24,
              57,
              28,
              52,
              29,
              65,
              56,
              83,
              20,
              59,
              26,
              95,
              75,
              85,
              92,
              93,
              69,
              13,
              38,
              82,
              42,
              81,
              17,
              94,
              86,
              19,
              68,
              18,
              87,
              7,
              27,
              10,
              12,
              5,
              14,
              23,
              67,
              73,
              78,
              2,
              47,
              49,
              34,
              25,
              41,
              9,
              48,
              64,
              71,
              53,
              51,
              40,
              35,
              74
            }
          }
        }
      }
    },
    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 {
          "20",
          "1 -0.18",
          "10 0.14",
          "12 0.17",
          "13 1.02",
          "14 0.36",
          "15 0.36",
          "16 -0.15",
          "17 0.18",
          "18 0.16",
          "19 -0.15",
          "2 -0.34",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.34",
          "4 -0.34",
          "5 -0.62",
          "6 -0.56",
          "7 -0.56",
          "8 0.4"
        }
      },
      {
        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 { 5, 10, 0 }
      },
      {
        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 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "4 8 9 10 11 hydrophobe",
          "6 5 12 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 2
    }
  }
}