PC-Compounds ::= {
  {
    id {
      id cid 71546799
    },
    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,
        45,
        46,
        47,
        48,
        49,
        50
      },
      element {
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        24,
        13,
        16,
        17,
        20,
        16,
        22,
        15,
        42,
        18,
        43,
        19,
        44,
        20,
        45,
        21,
        46,
        23,
        47,
        25,
        14,
        25,
        37,
        14,
        15,
        27,
        20,
        28,
        17,
        29,
        18,
        30,
        23,
        31,
        19,
        32,
        21,
        33,
        34,
        22,
        35,
        24,
        36,
        38,
        39,
        40,
        41,
        26,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 2,
        top 15,
        bottom 14,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 12,
        top 20,
        bottom 13,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 5,
        top 17,
        bottom 13,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 2,
        top 18,
        bottom 4,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 15,
        bottom 23,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 6,
        top 16,
        bottom 19,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 7,
        top 21,
        bottom 18,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 3,
        top 8,
        bottom 14,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 9,
        top 22,
        bottom 19,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 4,
        top 21,
        bottom 24,
        below 36,
        parity clockwise,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 30309, 10, -4 },
              { 1949, 10, -4 },
              { -34894, 10, -4 },
              { 20284, 10, -4 },
              { -11205, 10, -4 },
              { 17003, 10, -4 },
              { 45547, 10, -4 },
              { -34159, 10, -4 },
              { 45649, 10, -4 },
              { -35095, 10, -4 },
              { -33868, 10, -4 },
              { -21037, 10, -4 },
              { -9183, 10, -4 },
              { -21916, 10, -4 },
              { -10662, 10, -4 },
              { 14003, 10, -4 },
              { -23477, 10, -4 },
              { 23092, 10, -4 },
              { 36822, 10, -4 },
              { -3425, 10, -3 },
              { 42688, 10, -4 },
              { 32558, 10, -4 },
              { -26121, 10, -4 },
              { 3749, 10, -3 },
              { -27122, 10, -4 },
              { -24404, 10, -4 },
              { -783, 10, -3 },
              { -22958, 10, -4 },
              { -1956, 10, -4 },
              { 11898, 10, -4 },
              { -22749, 10, -4 },
              { 24073, 10, -4 },
              { 35951, 10, -4 },
              { -43312, 10, -4 },
              { 52128, 10, -4 },
              { 30431, 10, -4 },
              { -1611, 10, -3 },
              { -30623, 10, -4 },
              { -16892, 10, -4 },
              { 36083, 10, -4 },
              { 4799, 10, -3 },
              { -20047, 10, -4 },
              { 1599, 10, -3 },
              { 5421, 10, -3 },
              { -43409, 10, -4 },
              { 50932, 10, -4 },
              { -36597, 10, -4 },
              { -30052, 10, -4 },
              { -13728, 10, -4 },
              { -27468, 10, -4 }
            },
            y {
              { -34602, 10, -4 },
              { 5412, 10, -4 },
              { -13394, 10, -4 },
              { -8709, 10, -4 },
              { -15063, 10, -4 },
              { 26926, 10, -4 },
              { 23782, 10, -4 },
              { 109, 10, -4 },
              { -9, 10, -3 },
              { -42012, 10, -4 },
              { 31321, 10, -4 },
              { 20686, 10, -4 },
              { -748, 10, -4 },
              { 7256, 10, -4 },
              { -15184, 10, -4 },
              { 3356, 10, -4 },
              { -21422, 10, -4 },
              { 15431, 10, -4 },
              { 13216, 10, -4 },
              { -5, 10, -3 },
              { -273, 10, -4 },
              { -11425, 10, -4 },
              { -35455, 10, -4 },
              { -25061, 10, -4 },
              { 31582, 10, -4 },
              { 44407, 10, -4 },
              { -81, 10, -3 },
              { 8156, 10, -4 },
              { -21187, 10, -4 },
              { 2677, 10, -4 },
              { -21928, 10, -4 },
              { 17515, 10, -4 },
              { 13682, 10, -4 },
              { 5171, 10, -4 },
              { -2011, 10, -4 },
              { -11991, 10, -4 },
              { 22042, 10, -4 },
              { -35207, 10, -4 },
              { -41332, 10, -4 },
              { -26529, 10, -4 },
              { -26672, 10, -4 },
              { -12065, 10, -4 },
              { 25272, 10, -4 },
              { 2208, 10, -3 },
              { -529, 10, -4 },
              { -7994, 10, -4 },
              { -50933, 10, -4 },
              { 52578, 10, -4 },
              { 46731, 10, -4 },
              { 43418, 10, -4 }
            },
            z {
              { -6239, 10, -4 },
              { 539, 10, -3 },
              { 1562, 10, -4 },
              { 2341, 10, -4 },
              { 18184, 10, -4 },
              { -5445, 10, -4 },
              { -1994, 10, -4 },
              { -17832, 10, -4 },
              { 12252, 10, -4 },
              { -5214, 10, -4 },
              { 12926, 10, -4 },
              { -3329, 10, -4 },
              { -1043, 10, -4 },
              { 1933, 10, -4 },
              { 3899, 10, -4 },
              { -1971, 10, -4 },
              { -1779, 10, -4 },
              { 435, 10, -4 },
              { -5902, 10, -4 },
              { -3564, 10, -4 },
              { -1727, 10, -4 },
              { -4539, 10, -4 },
              { 3562, 10, -4 },
              { 159, 10, -4 },
              { 2666, 10, -4 },
              { -473, 10, -3 },
              { -11948, 10, -4 },
              { 12824, 10, -4 },
              { 1097, 10, -4 },
              { -1273, 10, -3 },
              { -12723, 10, -4 },
              { 11153, 10, -4 },
              { -1683, 10, -3 },
              { -285, 10, -4 },
              { -7017, 10, -4 },
              { -15291, 10, -4 },
              { -12112, 10, -4 },
              { 13539, 10, -4 },
              { 3859, 10, -4 },
              { 10908, 10, -4 },
              { -244, 10, -3 },
              { 20887, 10, -4 },
              { -14974, 10, -4 },
              { -6072, 10, -4 },
              { -20756, 10, -4 },
              { 14275, 10, -4 },
              { -1647, 10, -4 },
              { -158, 10, -4 },
              { -4258, 10, -4 },
              { -15182, 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 "0443B7AF00000002"
              },
              {
                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 { 648851, 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 { 9655, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10366900 7 18200869698895822696",
                  "10616163 171 18411704317839453606",
                  "1100329 8 18050288059693376632",
                  "11045515 52 18046060725606193357",
                  "11578080 2 17560783442840319696",
                  "12173636 292 18337953381415733925",
                  "12633257 1 18115300078068641816",
                  "12788726 201 18334573572765959321",
                  "13140716 1 18265612280633566523",
                  "13583140 156 17774426248920006336",
                  "138480 1 16392679533969561957",
                  "13911987 19 17469333985593357996",
                  "14178342 30 18410281524307897610",
                  "14251751 93 18191587441467103561",
                  "14790565 3 17545611054535283716",
                  "14955137 171 17182785368485068539",
                  "15442244 35 18337954468084715964",
                  "17492 89 18409729599298998930",
                  "19591789 44 17257093667008861188",
                  "19930381 70 17834113426348727633",
                  "20286276 3 18339934744508835942",
                  "20775438 99 17765387237117214077",
                  "22393880 68 18340498837171205438",
                  "23557571 272 18266182914415420623",
                  "23558518 356 18334020483814810481",
                  "23559900 14 18412257325260017738",
                  "335352 9 17905891379592816470",
                  "3380486 145 18191881230563230523",
                  "350125 39 18266465300310657513",
                  "463206 1 17761212511003302711",
                  "5104073 3 18337672039582945050",
                  "5309563 4 17833838548405178755",
                  "532947 4 17404023617805407999",
                  "57527585 103 17096667575900610891",
                  "7164475 11 18410293644051387910",
                  "7399639 24 17984971850650119808",
                  "81228 2 18114750437844506553",
                  "9709674 26 18412827954314387982"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 46412, 10, -2 },
                  { 886, 10, -2 },
                  { 522, 10, -2 },
                  { 98, 10, -2 },
                  { 668, 10, -2 },
                  { 15, 10, -2 },
                  { 1, 10, -1 },
                  { 3, 10, -2 },
                  { -45, 10, -2 },
                  { -496, 10, -2 },
                  { -29, 10, -2 },
                  { -4, 10, -1 },
                  { -2, 10, -2 },
                  { -34, 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 { 948805, 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 { 2649, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              21,
              24,
              44,
              6,
              16,
              39,
              13,
              27,
              46,
              28,
              43,
              19,
              32,
              42,
              12,
              40,
              31,
              11,
              45,
              29,
              30,
              23,
              15,
              34,
              17,
              37,
              38,
              36,
              26,
              8,
              25,
              22,
              18,
              10,
              4,
              35,
              7,
              20,
              1,
              33,
              5,
              14,
              9,
              41,
              3
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.34",
          "10 -0.68",
          "11 -0.57",
          "12 -0.73",
          "13 0.28",
          "14 0.3",
          "15 0.28",
          "16 0.56",
          "17 0.28",
          "18 0.28",
          "19 0.28",
          "2 -0.56",
          "20 0.56",
          "21 0.28",
          "22 0.28",
          "23 0.28",
          "24 0.34",
          "25 0.57",
          "26 0.06",
          "3 -0.56",
          "37 0.37",
          "4 -0.56",
          "42 0.4",
          "43 0.4",
          "44 0.4",
          "45 0.4",
          "46 0.4",
          "47 0.4",
          "5 -0.68",
          "6 -0.68",
          "7 -0.68",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        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 { 84, 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 {
          "19",
          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 12 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "6 3 13 14 15 17 20 rings",
          "6 4 16 18 19 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 10,
      atom-chiral-def 9,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}