PC-Compounds ::= {
  {
    id {
      id cid 60184195
    },
    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,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      element {
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        36,
        36,
        36
      },
      aid2 {
        33,
        20,
        63,
        18,
        30,
        36,
        9,
        10,
        16,
        11,
        14,
        18,
        13,
        17,
        24,
        9,
        10,
        11,
        12,
        37,
        38,
        39,
        40,
        41,
        42,
        13,
        15,
        14,
        20,
        43,
        17,
        23,
        27,
        44,
        45,
        28,
        19,
        21,
        22,
        46,
        47,
        48,
        25,
        49,
        50,
        26,
        51,
        52,
        29,
        53,
        58,
        59,
        60,
        26,
        54,
        55,
        56,
        57,
        31,
        32,
        30,
        61,
        30,
        62,
        33,
        64,
        34,
        65,
        35,
        35,
        66,
        67,
        68,
        69,
        70
      },
      order {
        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,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 6,
        top 13,
        bottom 20,
        below 43,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { -39151, 10, -4 },
              { -234, 10, -3 },
              { -21993, 10, -4 },
              { 65297, 10, -4 },
              { -2716, 10, -4 },
              { -1016, 10, -3 },
              { 26306, 10, -4 },
              { -986, 10, -4 },
              { -783, 10, -3 },
              { -619, 10, -4 },
              { -9885, 10, -4 },
              { 12745, 10, -4 },
              { 13541, 10, -4 },
              { 2707, 10, -4 },
              { 25372, 10, -4 },
              { -13108, 10, -4 },
              { 33744, 10, -4 },
              { -21832, 10, -4 },
              { -34779, 10, -4 },
              { 5593, 10, -4 },
              { -45077, 10, -4 },
              { -40784, 10, -4 },
              { 30831, 10, -4 },
              { 31253, 10, -4 },
              { -53807, 10, -4 },
              { -54785, 10, -4 },
              { -15327, 10, -4 },
              { 47176, 10, -4 },
              { 44252, 10, -4 },
              { 5229, 10, -3 },
              { -26435, 10, -4 },
              { -627, 10, -3 },
              { -28488, 10, -4 },
              { -8321, 10, -4 },
              { -19431, 10, -4 },
              { 73017, 10, -4 },
              { -18748, 10, -4 },
              { -4096, 10, -4 },
              { 8758, 10, -4 },
              { -8663, 10, -4 },
              { -5543, 10, -4 },
              { -19719, 10, -4 },
              { 1687, 10, -4 },
              { -10097, 10, -4 },
              { -22616, 10, -4 },
              { -33649, 10, -4 },
              { 3237, 10, -4 },
              { 16029, 10, -4 },
              { -40823, 10, -4 },
              { -51266, 10, -4 },
              { -41217, 10, -4 },
              { -34867, 10, -4 },
              { 24859, 10, -4 },
              { -63614, 10, -4 },
              { -48946, 10, -4 },
              { -57942, 10, -4 },
              { -62027, 10, -4 },
              { 37187, 10, -4 },
              { 23004, 10, -4 },
              { 37429, 10, -4 },
              { 52995, 10, -4 },
              { 48357, 10, -4 },
              { -435, 10, -4 },
              { -33568, 10, -4 },
              { 2425, 10, -4 },
              { -1269, 10, -4 },
              { -21031, 10, -4 },
              { 83095, 10, -4 },
              { 69107, 10, -4 },
              { 74024, 10, -4 }
            },
            y {
              { 49018, 10, -4 },
              { -52138, 10, -4 },
              { -3385, 10, -3 },
              { 9035, 10, -4 },
              { 19134, 10, -4 },
              { -22859, 10, -4 },
              { -20386, 10, -4 },
              { -1937, 10, -4 },
              { 9416, 10, -4 },
              { 8335, 10, -4 },
              { -14114, 10, -4 },
              { -6434, 10, -4 },
              { -18838, 10, -4 },
              { -28969, 10, -4 },
              { -61, 10, -4 },
              { 28319, 10, -4 },
              { -9134, 10, -4 },
              { -26565, 10, -4 },
              { -21268, 10, -4 },
              { -41652, 10, -4 },
              { -19818, 10, -4 },
              { -31124, 10, -4 },
              { 12353, 10, -4 },
              { -31767, 10, -4 },
              { -3223, 10, -3 },
              { -34321, 10, -4 },
              { 39394, 10, -4 },
              { -6388, 10, -4 },
              { 15215, 10, -4 },
              { 5969, 10, -4 },
              { 39074, 10, -4 },
              { 49974, 10, -4 },
              { 49332, 10, -4 },
              { 60231, 10, -4 },
              { 59912, 10, -4 },
              { -858, 10, -4 },
              { 8472, 10, -4 },
              { 10972, 10, -4 },
              { 9012, 10, -4 },
              { 7071, 10, -4 },
              { -19975, 10, -4 },
              { -11059, 10, -4 },
              { -31549, 10, -4 },
              { 32969, 10, -4 },
              { 23258, 10, -4 },
              { -11258, 10, -4 },
              { -40445, 10, -4 },
              { -44823, 10, -4 },
              { -18703, 10, -4 },
              { -10944, 10, -4 },
              { -26799, 10, -4 },
              { -40332, 10, -4 },
              { 19807, 10, -4 },
              { -30847, 10, -4 },
              { -40829, 10, -4 },
              { -44463, 10, -4 },
              { -27305, 10, -4 },
              { -37955, 10, -4 },
              { -37532, 10, -4 },
              { -28173, 10, -4 },
              { -13937, 10, -4 },
              { 24816, 10, -4 },
              { -60088, 10, -4 },
              { 30891, 10, -4 },
              { 50336, 10, -4 },
              { 68468, 10, -4 },
              { 67896, 10, -4 },
              { 3232, 10, -4 },
              { -2855, 10, -4 },
              { -9984, 10, -4 }
            },
            z {
              { -19015, 10, -4 },
              { 264, 10, -4 },
              { -15002, 10, -4 },
              { -4362, 10, -4 },
              { 12375, 10, -4 },
              { 1742, 10, -4 },
              { -572, 10, -3 },
              { 10625, 10, -4 },
              { 2564, 10, -4 },
              { 22178, 10, -4 },
              { 13713, 10, -4 },
              { 477, 10, -3 },
              { -1096, 10, -4 },
              { -2542, 10, -4 },
              { 3814, 10, -4 },
              { 16698, 10, -4 },
              { -2836, 10, -4 },
              { -5042, 10, -4 },
              { 323, 10, -4 },
              { 5482, 10, -4 },
              { -10892, 10, -4 },
              { 10411, 10, -4 },
              { 7698, 10, -4 },
              { -13198, 10, -4 },
              { -9723, 10, -4 },
              { 5281, 10, -4 },
              { 6743, 10, -4 },
              { -5686, 10, -4 },
              { 4901, 10, -4 },
              { -1688, 10, -4 },
              { -1688, 10, -4 },
              { 5948, 10, -4 },
              { -10913, 10, -4 },
              { -328, 10, -3 },
              { -11709, 10, -4 },
              { -11138, 10, -4 },
              { 1945, 10, -4 },
              { -762, 10, -3 },
              { 27787, 10, -4 },
              { 29558, 10, -4 },
              { 21908, 10, -4 },
              { 17231, 10, -4 },
              { -13155, 10, -4 },
              { 26188, 10, -4 },
              { 18901, 10, -4 },
              { 4486, 10, -4 },
              { 16107, 10, -4 },
              { 4761, 10, -4 },
              { -20915, 10, -4 },
              { -9024, 10, -4 },
              { 20464, 10, -4 },
              { 11124, 10, -4 },
              { 12846, 10, -4 },
              { -14364, 10, -4 },
              { -14471, 10, -4 },
              { 7891, 10, -4 },
              { 9593, 10, -4 },
              { -6421, 10, -4 },
              { -17403, 10, -4 },
              { -21472, 10, -4 },
              { -10817, 10, -4 },
              { 7936, 10, -4 },
              { 5529, 10, -4 },
              { -1186, 10, -4 },
              { 12459, 10, -4 },
              { -3903, 10, -4 },
              { -18895, 10, -4 },
              { -12412, 10, -4 },
              { -21173, 10, -4 },
              { -5164, 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 "0396568300000001"
              },
              {
                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 { 1068446, 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 { 61082, 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 {
                  "10930396 42 17981015795534804360",
                  "10985338 1 17103103808312642977",
                  "11049842 53 16973917191691047441",
                  "11297750 10 18201995582161088088",
                  "11445158 3 17544790140235083603",
                  "12741549 16 18041554875199825111",
                  "12788726 201 18335977640630592354",
                  "1361 2 16969981463917392651",
                  "140371 6 17981899836283535307",
                  "14040222 75 17688539036414804617",
                  "14289585 56 17986654038905416367",
                  "14294032 229 18339658741030674112",
                  "14556957 393 18116453590320588756",
                  "14955137 171 18049734206270276459",
                  "15082195 135 17260733570283308247",
                  "15160629 57 17252568583813619792",
                  "15198563 99 18410859879771472621",
                  "15210252 30 18052537965236586936",
                  "15439362 3 17619343647369349633",
                  "16628084 112 18411986849568568706",
                  "16988056 13 18050831502422648765",
                  "17899979 129 17400648117219710884",
                  "18785283 64 17545040863198170035",
                  "19319366 153 17404274332590699005",
                  "20642791 105 18268414768796830418",
                  "20642791 178 17115504598165669848",
                  "20642791 239 17616549783706359248",
                  "20775438 99 17767373839178152412",
                  "21365058 113 18120094146270742543",
                  "21641784 216 18267041594347451844",
                  "21792964 463 17677349254849085932",
                  "21792965 270 17543920456432803240",
                  "23559900 14 17626382685712343786",
                  "24771750 20 17183650701189689028",
                  "266924 87 18412263904664982198",
                  "283562 15 18413114956777027682",
                  "3103668 31 18409445895307640805",
                  "376196 1 17177165802825349177",
                  "4353968 344 18341897369065697726",
                  "4394409 98 16820533133626440276",
                  "46939830 39 17971192766593704981",
                  "57527358 35 15512867071258734254",
                  "6608658 132 17831325031345637924",
                  "6677587 24 16668492150256740205"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 70104, 10, -2 },
                  { 1094, 10, -2 },
                  { 969, 10, -2 },
                  { 144, 10, -2 },
                  { 1076, 10, -2 },
                  { 1663, 10, -2 },
                  { 14, 10, -2 },
                  { -854, 10, -2 },
                  { -403, 10, -2 },
                  { -1153, 10, -2 },
                  { -318, 10, -2 },
                  { -65, 10, -2 },
                  { 63, 10, -2 },
                  { 165, 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 { 153792, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3853, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              46,
              32,
              37,
              36,
              29,
              10,
              7,
              30,
              55,
              39,
              20,
              27,
              38,
              50,
              51,
              14,
              13,
              52,
              4,
              54,
              47,
              28,
              43,
              21,
              48,
              26,
              49,
              17,
              44,
              45,
              41,
              42,
              23,
              53,
              12,
              16,
              9,
              22,
              31,
              18,
              3,
              11,
              25,
              34,
              40,
              15,
              6,
              5,
              19,
              8,
              33,
              24,
              35,
              2
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.19",
          "10 0.21",
          "11 0.3",
          "12 -0.16",
          "13 -0.33",
          "14 0.48",
          "16 0.41",
          "17 -0.15",
          "18 0.57",
          "19 0.06",
          "2 -0.68",
          "20 0.28",
          "23 -0.15",
          "24 0.26",
          "27 -0.14",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.08",
          "31 -0.15",
          "32 -0.15",
          "33 0.19",
          "34 -0.15",
          "35 -0.15",
          "36 0.28",
          "4 -0.36",
          "5 -0.69",
          "53 0.15",
          "6 -0.66",
          "61 0.15",
          "62 0.15",
          "63 0.4",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "7 0.05",
          "8 0.16",
          "9 0.21"
        }
      },
      {
        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 {
          "12",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 7 cation",
          "4 5 8 9 10 rings",
          "5 19 21 22 25 26 rings",
          "5 7 12 13 15 17 rings",
          "6 15 17 23 28 29 30 rings",
          "6 27 31 32 33 34 35 rings",
          "6 6 8 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}