PC-Compounds ::= {
  {
    id {
      id cid 60193990
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        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,
        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,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        28,
        31,
        16,
        23,
        58,
        30,
        33,
        10,
        11,
        16,
        12,
        14,
        20,
        15,
        19,
        42,
        28,
        32,
        10,
        11,
        12,
        13,
        34,
        35,
        36,
        37,
        38,
        39,
        15,
        17,
        15,
        23,
        40,
        18,
        19,
        26,
        21,
        22,
        41,
        27,
        28,
        43,
        44,
        24,
        45,
        46,
        25,
        47,
        48,
        49,
        50,
        25,
        51,
        52,
        53,
        54,
        29,
        55,
        30,
        56,
        30,
        57,
        32,
        59,
        60,
        61,
        62,
        63
      },
      order {
        single,
        single,
        double,
        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,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 6,
        top 23,
        bottom 15,
        below 40,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 47938, 10, -4 },
              { -32481, 10, -4 },
              { 38052, 10, -4 },
              { -20434, 10, -4 },
              { -18351, 10, -4 },
              { 2499, 10, -3 },
              { 153, 10, -2 },
              { 52021, 10, -4 },
              { -294, 10, -4 },
              { -5623, 10, -4 },
              { -13779, 10, -4 },
              { 11622, 10, -4 },
              { 2574, 10, -4 },
              { 27311, 10, -4 },
              { 15351, 10, -4 },
              { -30439, 10, -4 },
              { -5677, 10, -4 },
              { -41378, 10, -4 },
              { 261, 10, -3 },
              { 27874, 10, -4 },
              { -48917, 10, -4 },
              { -51718, 10, -4 },
              { 30984, 10, -4 },
              { -63571, 10, -4 },
              { -63073, 10, -4 },
              { -1922, 10, -3 },
              { -205, 10, -3 },
              { 42641, 10, -4 },
              { -23991, 10, -4 },
              { -15521, 10, -4 },
              { 64164, 10, -4 },
              { 64354, 10, -4 },
              { -11271, 10, -4 },
              { -6191, 10, -4 },
              { -1201, 10, -4 },
              { -13435, 10, -4 },
              { -19566, 10, -4 },
              { 10769, 10, -4 },
              { 11059, 10, -4 },
              { 35783, 10, -4 },
              { -37229, 10, -4 },
              { 23333, 10, -4 },
              { 24688, 10, -4 },
              { 22347, 10, -4 },
              { -47649, 10, -4 },
              { -45452, 10, -4 },
              { -47945, 10, -4 },
              { -5544, 10, -3 },
              { 22203, 10, -4 },
              { 37678, 10, -4 },
              { -68633, 10, -4 },
              { -68896, 10, -4 },
              { -60707, 10, -4 },
              { -72537, 10, -4 },
              { -25981, 10, -4 },
              { 5033, 10, -4 },
              { -3445, 10, -3 },
              { 40378, 10, -4 },
              { 72508, 10, -4 },
              { 73301, 10, -4 },
              { -3264, 10, -4 },
              { -7401, 10, -4 },
              { -16853, 10, -4 }
            },
            y {
              { -13211, 10, -4 },
              { -2652, 10, -3 },
              { 16006, 10, -4 },
              { 53394, 10, -4 },
              { -18578, 10, -4 },
              { -13182, 10, -4 },
              { 2285, 10, -3 },
              { -19425, 10, -4 },
              { -10469, 10, -4 },
              { -17071, 10, -4 },
              { -13984, 10, -4 },
              { -17746, 10, -4 },
              { 478, 10, -3 },
              { 1317, 10, -4 },
              { 9371, 10, -4 },
              { -2294, 10, -3 },
              { 15644, 10, -4 },
              { -22995, 10, -4 },
              { 26949, 10, -4 },
              { -17173, 10, -4 },
              { -9651, 10, -4 },
              { -338, 10, -2 },
              { 3801, 10, -4 },
              { -13182, 10, -4 },
              { -2634, 10, -3 },
              { 1729, 10, -3 },
              { 39745, 10, -4 },
              { -16942, 10, -4 },
              { 30037, 10, -4 },
              { 41084, 10, -4 },
              { -15045, 10, -4 },
              { -18329, 10, -4 },
              { 64313, 10, -4 },
              { -10705, 10, -4 },
              { -26705, 10, -4 },
              { -22051, 10, -4 },
              { -5646, 10, -4 },
              { -28614, 10, -4 },
              { -16189, 10, -4 },
              { 4775, 10, -4 },
              { -25005, 10, -4 },
              { 28936, 10, -4 },
              { -27564, 10, -4 },
              { -1103, 10, -3 },
              { -4149, 10, -4 },
              { -314, 10, -3 },
              { -4206, 10, -3 },
              { -38137, 10, -4 },
              { 4308, 10, -4 },
              { -4041, 10, -4 },
              { -14564, 10, -4 },
              { -5388, 10, -4 },
              { -24596, 10, -4 },
              { -31796, 10, -4 },
              { 8836, 10, -4 },
              { 47931, 10, -4 },
              { 31235, 10, -4 },
              { 17415, 10, -4 },
              { -13673, 10, -4 },
              { -2005, 10, -3 },
              { 63115, 10, -4 },
              { 65991, 10, -4 },
              { 73308, 10, -4 }
            },
            z {
              { 24414, 10, -4 },
              { 16563, 10, -4 },
              { -25839, 10, -4 },
              { 9178, 10, -4 },
              { 295, 10, -4 },
              { -817, 10, -3 },
              { -4268, 10, -4 },
              { -345, 10, -4 },
              { -5922, 10, -4 },
              { 7051, 10, -4 },
              { -12659, 10, -4 },
              { -1267, 10, -3 },
              { -4437, 10, -4 },
              { -10401, 10, -4 },
              { -6502, 10, -4 },
              { 4973, 10, -4 },
              { -656, 10, -4 },
              { -5266, 10, -4 },
              { -69, 10, -3 },
              { 5595, 10, -4 },
              { -5064, 10, -4 },
              { -2058, 10, -4 },
              { -25078, 10, -4 },
              { -2752, 10, -4 },
              { 4801, 10, -4 },
              { 2907, 10, -4 },
              { 2559, 10, -4 },
              { 8522, 10, -4 },
              { 6178, 10, -4 },
              { 5991, 10, -4 },
              { 1917, 10, -3 },
              { 5776, 10, -4 },
              { 8805, 10, -4 },
              { 15929, 10, -4 },
              { 9759, 10, -4 },
              { -20056, 10, -4 },
              { -16719, 10, -4 },
              { -11366, 10, -4 },
              { -23529, 10, -4 },
              { -4328, 10, -4 },
              { -15201, 10, -4 },
              { -5047, 10, -4 },
              { 7172, 10, -4 },
              { 12808, 10, -4 },
              { -14446, 10, -4 },
              { 3036, 10, -4 },
              { 4052, 10, -4 },
              { -11429, 10, -4 },
              { -31612, 10, -4 },
              { -2879, 10, -3 },
              { -12381, 10, -4 },
              { 2774, 10, -4 },
              { 15361, 10, -4 },
              { 4263, 10, -4 },
              { 32, 10, -2 },
              { 2269, 10, -4 },
              { 8898, 10, -4 },
              { -35174, 10, -4 },
              { 25897, 10, -4 },
              { -51, 10, -4 },
              { 16183, 10, -4 },
              { -1304, 10, -4 },
              { 11605, 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 "03967CC600000001"
              },
              {
                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 { 800353, 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 { 71228, 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 {
                  "10006869 2 18270396213098451068",
                  "10074138 170 17978200804431883530",
                  "10411042 1 18411699915440004695",
                  "1100329 8 18337954485581349649",
                  "11136131 41 17619334851091717769",
                  "11456790 92 18261120682295165795",
                  "11578080 2 17202769172465781042",
                  "12166972 35 17822005432436563958",
                  "12293681 160 17615161066229779932",
                  "12422481 6 17774709956878810187",
                  "12516196 113 18409161138633485770",
                  "12788726 201 18337123309881345479",
                  "13004483 165 18340762732176905470",
                  "13140716 1 18411981360125038985",
                  "13540713 5 18115605768197620524",
                  "13583140 156 17832157386979694107",
                  "13692114 37 18052259488817826009",
                  "13782708 43 17750511957179806371",
                  "14028597 1 17896032161758571803",
                  "140371 6 18335141960175253390",
                  "14068700 675 18041268920704314130",
                  "14150022 121 18271515430341915992",
                  "14400156 260 18267326338021459225",
                  "14400156 266 18187936037098550614",
                  "14705955 166 18270381812194343378",
                  "15081414 286 17767429107181631981",
                  "15131766 46 16054316281178422154",
                  "15338160 23 18340474579401756312",
                  "15400415 2 17331120490594250792",
                  "15927050 60 17762622780715821390",
                  "15968369 153 18129925858956030976",
                  "16992752 21 18410581704183920822",
                  "17980427 26 17548685739590194717",
                  "18365409 1 18122900933148078853",
                  "19301679 30 18339079285423488626",
                  "19319366 153 17756437311076804422",
                  "20642791 105 18188480272845403365",
                  "20642791 13 18337107839963500898",
                  "21304303 172 18411418371442916219",
                  "21304303 94 8069763926487142314",
                  "2132832 1 18259987072077604814",
                  "21344244 78 18337661023118788130",
                  "22223350 30 17839754660066117318",
                  "23559900 14 17241606298244439735",
                  "23845131 108 17619622484513603505",
                  "23929065 36 18268978813376022720",
                  "25147074 1 18114756957952593068",
                  "3004659 81 17968094248369415174",
                  "345986 75 18042664179021025754",
                  "3552219 110 18187088360413801934",
                  "376196 1 16689647264722556716",
                  "3886686 26 17763175848466193306",
                  "4058900 60 17469052506258570829",
                  "57527295 17 17972605656336922595",
                  "6004065 56 18266728272299835667",
                  "6086070 43 18267581497997414959",
                  "653340 110 18196931080567376906",
                  "6697151 62 18193814146187830943",
                  "7226269 152 18336537214839782847",
                  "79837 15 17979919306910376177",
                  "9658208 31 17766852623827971878",
                  "9777508 108 18053379890416657272",
                  "9896288 288 18195799683635554786",
                  "9981440 41 17617667557298266697"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 64544, 10, -2 },
                  { 1273, 10, -2 },
                  { 663, 10, -2 },
                  { 171, 10, -2 },
                  { 258, 10, -2 },
                  { 1405, 10, -2 },
                  { -36, 10, -2 },
                  { -1698, 10, -2 },
                  { 395, 10, -2 },
                  { -715, 10, -2 },
                  { 268, 10, -2 },
                  { 272, 10, -2 },
                  { -18, 10, -2 },
                  { -215, 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 { 140338, 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 { 3586, 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,
              31,
              30,
              9,
              16,
              17,
              7,
              27,
              10,
              11,
              18,
              29,
              21,
              14,
              4,
              23,
              26,
              25,
              15,
              24,
              22,
              5,
              20,
              8,
              12,
              28,
              2,
              6,
              32,
              13,
              19,
              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 {
          "35",
          "1 -0.08",
          "10 0.22",
          "11 0.22",
          "12 0.27",
          "13 -0.16",
          "14 0.45",
          "15 -0.33",
          "16 0.57",
          "18 0.06",
          "19 -0.15",
          "2 -0.57",
          "20 0.45",
          "23 0.28",
          "26 -0.15",
          "27 -0.15",
          "28 0.2",
          "29 -0.15",
          "3 -0.68",
          "30 0.08",
          "31 -0.11",
          "32 0.08",
          "33 0.28",
          "4 -0.36",
          "42 0.27",
          "5 -0.51",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.4",
          "59 0.15",
          "6 -0.81",
          "60 0.15",
          "7 0.03",
          "8 -0.57",
          "9 0.16"
        }
      },
      {
        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 {
          "14",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 6 cation",
          "1 7 cation",
          "1 7 donor",
          "1 8 acceptor",
          "4 5 9 10 11 rings",
          "5 1 8 28 31 32 rings",
          "5 18 21 22 24 25 rings",
          "5 7 13 15 17 19 rings",
          "6 17 19 26 27 29 30 rings",
          "6 6 9 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}