PC-Compounds ::= {
  {
    id {
      id cid 67474424
    },
    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,
        51,
        52
      },
      element {
        cl,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        30,
        31,
        31,
        32
      },
      aid2 {
        28,
        19,
        13,
        39,
        18,
        20,
        46,
        21,
        23,
        47,
        30,
        52,
        29,
        16,
        26,
        27,
        29,
        50,
        51,
        13,
        14,
        16,
        33,
        18,
        20,
        15,
        34,
        35,
        17,
        19,
        36,
        21,
        37,
        18,
        23,
        24,
        38,
        22,
        22,
        29,
        25,
        25,
        28,
        30,
        40,
        41,
        42,
        43,
        44,
        45,
        31,
        32,
        32,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 13,
        top 14,
        bottom 16,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 12,
        bottom 18,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 14,
        top 17,
        bottom 19,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 10,
        top 12,
        bottom 21,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 2,
        top 15,
        bottom 24,
        below 38,
        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,
          51,
          52
        },
        conformers {
          {
            x {
              { 44304, 10, -4 },
              { 1486, 10, -3 },
              { -23904, 10, -4 },
              { 93, 10, -4 },
              { -16321, 10, -4 },
              { -41658, 10, -4 },
              { 23095, 10, -4 },
              { 48367, 10, -4 },
              { -44854, 10, -4 },
              { -40646, 10, -4 },
              { -22508, 10, -4 },
              { -16048, 10, -4 },
              { -15627, 10, -4 },
              { -4878, 10, -4 },
              { 9154, 10, -4 },
              { -29698, 10, -4 },
              { 1021, 10, -3 },
              { -1574, 10, -4 },
              { 19557, 10, -4 },
              { -20695, 10, -4 },
              { -33844, 10, -4 },
              { -28806, 10, -4 },
              { 21604, 10, -4 },
              { 33043, 10, -4 },
              { 33895, 10, -4 },
              { -53045, 10, -4 },
              { -37335, 10, -4 },
              { 44627, 10, -4 },
              { -33025, 10, -4 },
              { 46532, 10, -4 },
              { 57087, 10, -4 },
              { 58038, 10, -4 },
              { -13906, 10, -4 },
              { -5343, 10, -4 },
              { -6579, 10, -4 },
              { 11309, 10, -4 },
              { -28678, 10, -4 },
              { 20103, 10, -4 },
              { -24512, 10, -4 },
              { -5178, 10, -3 },
              { -57554, 10, -4 },
              { -60699, 10, -4 },
              { -29763, 10, -4 },
              { -34073, 10, -4 },
              { -46085, 10, -4 },
              { -13444, 10, -4 },
              { 14495, 10, -4 },
              { 66151, 10, -4 },
              { 67841, 10, -4 },
              { -12834, 10, -4 },
              { -24111, 10, -4 },
              { 57821, 10, -4 }
            },
            y {
              { 32981, 10, -4 },
              { 14298, 10, -4 },
              { -11445, 10, -4 },
              { -21479, 10, -4 },
              { -25399, 10, -4 },
              { 13827, 10, -4 },
              { -24997, 10, -4 },
              { -23095, 10, -4 },
              { -13594, 10, -4 },
              { 11598, 10, -4 },
              { -14679, 10, -4 },
              { 8864, 10, -4 },
              { -6501, 10, -4 },
              { 1497, 10, -3 },
              { 10412, 10, -4 },
              { 14138, 10, -4 },
              { -4567, 10, -4 },
              { -11646, 10, -4 },
              { 16016, 10, -4 },
              { -12429, 10, -4 },
              { 791, 10, -3 },
              { -5748, 10, -4 },
              { -1134, 10, -3 },
              { 9469, 10, -4 },
              { -4032, 10, -4 },
              { 17652, 10, -4 },
              { 16735, 10, -4 },
              { 16545, 10, -4 },
              { -11687, 10, -4 },
              { -1014, 10, -3 },
              { 10346, 10, -4 },
              { -2983, 10, -4 },
              { 12338, 10, -4 },
              { 25922, 10, -4 },
              { 12487, 10, -4 },
              { 14667, 10, -4 },
              { 24955, 10, -4 },
              { 2681, 10, -3 },
              { -21119, 10, -4 },
              { 28097, 10, -4 },
              { 11886, 10, -4 },
              { 17518, 10, -4 },
              { 10712, 10, -4 },
              { 27197, 10, -4 },
              { 16192, 10, -4 },
              { -29223, 10, -4 },
              { -28936, 10, -4 },
              { 15718, 10, -4 },
              { -7669, 10, -4 },
              { -12865, 10, -4 },
              { -18828, 10, -4 },
              { -25338, 10, -4 }
            },
            z {
              { -11437, 10, -4 },
              { -16592, 10, -4 },
              { 20891, 10, -4 },
              { 20862, 10, -4 },
              { -4801, 10, -4 },
              { -14943, 10, -4 },
              { 6287, 10, -4 },
              { 5661, 10, -4 },
              { -26596, 10, -4 },
              { 15105, 10, -4 },
              { -32307, 10, -4 },
              { 10566, 10, -4 },
              { 1029, 10, -3 },
              { 1879, 10, -4 },
              { 6106, 10, -4 },
              { 5762, 10, -4 },
              { 768, 10, -3 },
              { 13623, 10, -4 },
              { -3875, 10, -4 },
              { -2712, 10, -4 },
              { -7467, 10, -4 },
              { -11188, 10, -4 },
              { 511, 10, -3 },
              { -2502, 10, -4 },
              { 1355, 10, -4 },
              { 10243, 10, -4 },
              { 28398, 10, -4 },
              { -6011, 10, -4 },
              { -24006, 10, -4 },
              { 1756, 10, -4 },
              { -5507, 10, -4 },
              { -1633, 10, -4 },
              { 20739, 10, -4 },
              { 2536, 10, -4 },
              { -8668, 10, -4 },
              { 1602, 10, -3 },
              { 4037, 10, -4 },
              { -2122, 10, -4 },
              { 20114, 10, -4 },
              { 7168, 10, -4 },
              { 2112, 10, -4 },
              { 18108, 10, -4 },
              { 33488, 10, -4 },
              { 28136, 10, -4 },
              { 34995, 10, -4 },
              { 3648, 10, -4 },
              { 8489, 10, -4 },
              { -8185, 10, -4 },
              { -1291, 10, -4 },
              { -29814, 10, -4 },
              { -41427, 10, -4 },
              { 5273, 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 "040593F800000001"
              },
              {
                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 { 1008896, 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 { 71189, 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 {
                  "10165383 225 16588873352213926795",
                  "11135926 11 18040718053052981058",
                  "11578080 2 15142364595070294131",
                  "11796584 16 16701747055932559422",
                  "12236239 1 18343023246679811673",
                  "12403259 415 17095245795775847812",
                  "12616971 3 18410575063678950304",
                  "12714826 92 16128655301392363791",
                  "12788726 201 17774438408141252495",
                  "13140716 1 18187378661606373712",
                  "13224815 77 18410295839344224224",
                  "13544653 18 12319743570180724160",
                  "13782708 43 16805616823548638243",
                  "15420108 30 17114941094657579832",
                  "15484559 13 15882907451751514388",
                  "16752209 62 17561072640089197647",
                  "17349148 13 18334287661378311824",
                  "17980427 23 18412255156470260344",
                  "20511986 3 18272640230315318784",
                  "20775438 99 16043598383285935319",
                  "20775530 9 16195064867159608751",
                  "21033648 144 18041278889412851748",
                  "21033648 29 16515676771540696476",
                  "21033650 10 16127551284069783304",
                  "21424621 283 15696615260001060249",
                  "22122407 14 18044383712671263297",
                  "22182313 1 17022903441095488116",
                  "22393880 68 17489304222241633476",
                  "23559900 14 16486679325416130906",
                  "25147074 1 18343577417466885187",
                  "335352 9 18260558792823768530",
                  "350125 39 18041857232096298611",
                  "4015057 19 18333729152442504808",
                  "4169191 19 17898855910400561140",
                  "469060 322 16226334840831458811",
                  "497634 4 18262242222055769627",
                  "508706 21 16370721577697450734",
                  "5104073 3 18041851717812289920",
                  "633830 44 18337402607910802860"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60209, 10, -2 },
                  { 1167, 10, -2 },
                  { 274, 10, -2 },
                  { 228, 10, -2 },
                  { 793, 10, -2 },
                  { 11, 10, -2 },
                  { -76, 10, -2 },
                  { 347, 10, -2 },
                  { -212, 10, -2 },
                  { 74, 10, -2 },
                  { -17, 10, -2 },
                  { -352, 10, -2 },
                  { -62, 10, -2 },
                  { -346, 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 { 1327304, 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 { 3251, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              5,
              3,
              2,
              4
            }
          }
        }
      }
    },
    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 {
          "38",
          "1 -0.18",
          "10 -0.81",
          "11 -0.8",
          "13 0.48",
          "15 0.14",
          "16 0.33",
          "17 -0.12",
          "18 0.49",
          "19 0.48",
          "2 -0.34",
          "20 -0.06",
          "21 0.49",
          "22 0.03",
          "23 0.05",
          "24 -0.14",
          "25 0.03",
          "26 0.27",
          "27 0.27",
          "28 0.18",
          "29 0.62",
          "3 -0.68",
          "30 0.08",
          "31 -0.15",
          "32 -0.15",
          "39 0.4",
          "4 -0.57",
          "46 0.45",
          "47 0.45",
          "48 0.15",
          "49 0.15",
          "5 -0.53",
          "50 0.37",
          "51 0.37",
          "52 0.45",
          "6 -0.57",
          "7 -0.53",
          "8 -0.53",
          "9 -0.57"
        }
      },
      {
        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 { 26, 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 {
          "14",
          "1 10 cation",
          "1 11 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "1 9 acceptor",
          "6 12 13 14 15 17 18 rings",
          "6 12 13 16 20 21 22 rings",
          "6 15 17 19 23 24 25 rings",
          "6 24 25 28 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 132
    }
  }
}