PC-Compounds ::= {
  {
    id {
      id cid 60193901
    },
    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
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        21,
        58,
        22,
        27,
        31,
        9,
        14,
        15,
        10,
        11,
        22,
        16,
        20,
        24,
        22,
        28,
        57,
        9,
        10,
        11,
        12,
        35,
        36,
        37,
        38,
        39,
        40,
        16,
        19,
        15,
        17,
        18,
        41,
        16,
        21,
        42,
        43,
        44,
        18,
        45,
        46,
        47,
        48,
        20,
        23,
        25,
        49,
        50,
        26,
        51,
        52,
        53,
        54,
        27,
        55,
        27,
        56,
        29,
        30,
        32,
        59,
        33,
        60,
        61,
        62,
        63,
        34,
        64,
        34,
        65,
        66
      },
      order {
        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,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 4,
        top 16,
        bottom 21,
        below 42,
        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
        },
        conformers {
          {
            x {
              { -4974, 10, -3 },
              { 31994, 10, -4 },
              { -10233, 10, -4 },
              { -25729, 10, -4 },
              { 16304, 10, -4 },
              { -31099, 10, -4 },
              { 3826, 10, -3 },
              { -3578, 10, -4 },
              { -11726, 10, -4 },
              { 10086, 10, -4 },
              { 4128, 10, -4 },
              { -12246, 10, -4 },
              { -40186, 10, -4 },
              { -33662, 10, -4 },
              { -26559, 10, -4 },
              { -25827, 10, -4 },
              { -43081, 10, -4 },
              { -49145, 10, -4 },
              { -8931, 10, -4 },
              { -21028, 10, -4 },
              { -38272, 10, -4 },
              { 29253, 10, -4 },
              { 2896, 10, -4 },
              { -45129, 10, -4 },
              { -21785, 10, -4 },
              { 2258, 10, -4 },
              { -9902, 10, -4 },
              { 52201, 10, -4 },
              { 59688, 10, -4 },
              { 58457, 10, -4 },
              { -22986, 10, -4 },
              { 73431, 10, -4 },
              { 72199, 10, -4 },
              { 79687, 10, -4 },
              { -6599, 10, -4 },
              { -12007, 10, -4 },
              { 12967, 10, -4 },
              { 11965, 10, -4 },
              { 2173, 10, -4 },
              { 4027, 10, -4 },
              { -44639, 10, -4 },
              { -42695, 10, -4 },
              { -19645, 10, -4 },
              { -23496, 10, -4 },
              { -49622, 10, -4 },
              { -35254, 10, -4 },
              { -45439, 10, -4 },
              { -59745, 10, -4 },
              { -41208, 10, -4 },
              { -30592, 10, -4 },
              { 12511, 10, -4 },
              { -47608, 10, -4 },
              { -51302, 10, -4 },
              { -46984, 10, -4 },
              { -31466, 10, -4 },
              { 11423, 10, -4 },
              { 34505, 10, -4 },
              { -526, 10, -2 },
              { 54936, 10, -4 },
              { 53369, 10, -4 },
              { -21392, 10, -4 },
              { -29744, 10, -4 },
              { -27355, 10, -4 },
              { 79261, 10, -4 },
              { 77085, 10, -4 },
              { 90387, 10, -4 }
            },
            y {
              { 3911, 10, -4 },
              { 13493, 10, -4 },
              { -54657, 10, -4 },
              { 24909, 10, -4 },
              { 12315, 10, -4 },
              { -12096, 10, -4 },
              { 7353, 10, -4 },
              { 12326, 10, -4 },
              { 23883, 10, -4 },
              { 10349, 10, -4 },
              { 15969, 10, -4 },
              { -564, 10, -4 },
              { 34626, 10, -4 },
              { 12578, 10, -4 },
              { 29404, 10, -4 },
              { 347, 10, -4 },
              { 395, 10, -2 },
              { 26665, 10, -4 },
              { -139, 10, -2 },
              { -20983, 10, -4 },
              { 12104, 10, -4 },
              { 1121, 10, -3 },
              { -20877, 10, -4 },
              { -15664, 10, -4 },
              { -34656, 10, -4 },
              { -3455, 10, -3 },
              { -41321, 10, -4 },
              { 5274, 10, -4 },
              { 1358, 10, -4 },
              { 714, 10, -3 },
              { -61026, 10, -4 },
              { -69, 10, -3 },
              { 5093, 10, -4 },
              { 1178, 10, -4 },
              { 33486, 10, -4 },
              { 22469, 10, -4 },
              { 18095, 10, -4 },
              { 516, 10, -4 },
              { 9761, 10, -4 },
              { 2652, 10, -3 },
              { 40339, 10, -4 },
              { 1286, 10, -3 },
              { 37804, 10, -4 },
              { 21589, 10, -4 },
              { 48064, 10, -4 },
              { 38862, 10, -4 },
              { 17422, 10, -4 },
              { 26606, 10, -4 },
              { 22069, 10, -4 },
              { 8149, 10, -4 },
              { -15849, 10, -4 },
              { -20038, 10, -4 },
              { -6923, 10, -4 },
              { -22904, 10, -4 },
              { -39481, 10, -4 },
              { -39876, 10, -4 },
              { 5816, 10, -4 },
              { 3705, 10, -4 },
              { -132, 10, -4 },
              { 10164, 10, -4 },
              { -71565, 10, -4 },
              { -56944, 10, -4 },
              { -60779, 10, -4 },
              { -3738, 10, -4 },
              { 6544, 10, -4 },
              { -416, 10, -4 }
            },
            z {
              { 24391, 10, -4 },
              { -17307, 10, -4 },
              { -8384, 10, -4 },
              { 6719, 10, -4 },
              { -846, 10, -4 },
              { 361, 10, -3 },
              { 4382, 10, -4 },
              { 5114, 10, -4 },
              { 11474, 10, -4 },
              { 121, 10, -2 },
              { -7826, 10, -4 },
              { 3794, 10, -4 },
              { -10381, 10, -4 },
              { 91, 10, -2 },
              { -7167, 10, -4 },
              { 5618, 10, -4 },
              { -24274, 10, -4 },
              { -19412, 10, -4 },
              { 392, 10, -4 },
              { 415, 10, -4 },
              { 23713, 10, -4 },
              { -5526, 10, -4 },
              { -281, 10, -3 },
              { 3519, 10, -4 },
              { -2497, 10, -4 },
              { -5744, 10, -4 },
              { -5568, 10, -4 },
              { 3135, 10, -4 },
              { 14233, 10, -4 },
              { -9191, 10, -4 },
              { -8044, 10, -4 },
              { 13007, 10, -4 },
              { -10419, 10, -4 },
              { 681, 10, -4 },
              { 10044, 10, -4 },
              { 22364, 10, -4 },
              { 19283, 10, -4 },
              { 16492, 10, -4 },
              { -16619, 10, -4 },
              { -10723, 10, -4 },
              { -2315, 10, -4 },
              { 2928, 10, -4 },
              { -862, 10, -3 },
              { -14229, 10, -4 },
              { -25364, 10, -4 },
              { -31734, 10, -4 },
              { -23671, 10, -4 },
              { -17184, 10, -4 },
              { 272, 10, -2 },
              { 30452, 10, -4 },
              { -3039, 10, -4 },
              { 13217, 10, -4 },
              { 1433, 10, -4 },
              { -4459, 10, -4 },
              { -2181, 10, -4 },
              { -8169, 10, -4 },
              { 13698, 10, -4 },
              { 33681, 10, -4 },
              { 23896, 10, -4 },
              { -18232, 10, -4 },
              { -10553, 10, -4 },
              { -15637, 10, -4 },
              { 1997, 10, -4 },
              { 21648, 10, -4 },
              { -20011, 10, -4 },
              { -275, 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 "03967C6D00000001"
              },
              {
                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 { 1072339, 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 { 61076, 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 {
                  "10290309 65 18340776918655026382",
                  "10411042 1 17837772596598836646",
                  "10483366 6 18266721624338568191",
                  "105312 117 18189049815663827645",
                  "10577160 183 17750495327076167368",
                  "10622 236 18118116112221244406",
                  "10940486 97 18334295418205799972",
                  "11991303 11 18407760339597225982",
                  "12422481 6 17896319126035217212",
                  "12988421 55 18270411481585862761",
                  "13140716 1 17696760226515734211",
                  "13540713 4 17828219705380919153",
                  "13911987 19 18340197476116813673",
                  "14844126 61 18339082708675291826",
                  "14856354 85 17459208393881217946",
                  "14866123 147 18199759209437653155",
                  "15001296 14 18194115459654703626",
                  "15021287 119 17676210204026910036",
                  "15042514 8 18125444356476735259",
                  "15230672 131 18339647712493706486",
                  "15250474 111 18336542824652744394",
                  "15320294 125 18334011692734628494",
                  "15324884 4 17247544486380125469",
                  "15361156 5 18043540619433394632",
                  "15439362 3 17760642569254457005",
                  "15484559 13 14503074317130418868",
                  "19958102 18 18412266112604629358",
                  "20511986 3 18040708152984727928",
                  "20771845 165 17899694553175487228",
                  "20771845 38 18342468001919234771",
                  "21716022 299 12257310142912223832",
                  "22182313 1 17972617493572557009",
                  "23559900 14 18128532863633697008",
                  "23569943 247 14116416940351656540",
                  "3103668 31 18265602359882235495",
                  "3383291 50 18200319943087852811",
                  "3882209 13 16764477772148265662",
                  "4015057 19 16629949028006165352",
                  "4017518 198 18267016168631981910",
                  "4394409 98 18336823083473728828",
                  "4409770 3 18409442614015436351",
                  "44802255 64 18334296431532881324",
                  "4516262 110 17978502041208751181",
                  "45266715 3 18127404562570493868",
                  "46194498 28 17468175766775427821",
                  "504843 32 18261106336191519871",
                  "5080951 261 17917136295009896118",
                  "5085150 59 18338222782980847394",
                  "508706 21 18272661181561674982",
                  "5372103 7 16880173526677442549",
                  "559249 180 18259981548955754088",
                  "6669772 16 18198625436696891135",
                  "6691757 9 18343579621423177872",
                  "70251023 43 17112692051923066387",
                  "9961470 85 18269828723908546686"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66217, 10, -2 },
                  { 1508, 10, -2 },
                  { 623, 10, -2 },
                  { 174, 10, -2 },
                  { 3846, 10, -2 },
                  { 1076, 10, -2 },
                  { -21, 10, -2 },
                  { -879, 10, -2 },
                  { -4, 10, -1 },
                  { -11, 10, 0 },
                  { 382, 10, -2 },
                  { -17, 10, -1 },
                  { -143, 10, -2 },
                  { 99, 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 { 1446991, 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 { 3608, 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,
              5,
              17,
              25,
              2,
              14,
              27,
              8,
              9,
              28,
              18,
              13,
              6,
              7,
              21,
              22,
              35,
              15,
              10,
              19,
              34,
              20,
              33,
              26,
              12,
              32,
              30,
              23,
              24,
              16,
              36,
              29,
              3,
              4,
              31,
              11
            }
          }
        }
      }
    },
    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 {
          "48",
          "1 -0.68",
          "10 0.22",
          "11 0.22",
          "12 -0.16",
          "13 -0.19",
          "14 0.45",
          "15 0.37",
          "16 -0.33",
          "17 -0.2",
          "18 -0.2",
          "2 -0.57",
          "20 -0.15",
          "21 0.28",
          "22 0.69",
          "23 -0.15",
          "24 0.26",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "28 0.12",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 0.28",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "4 -0.81",
          "41 0.1",
          "45 0.1",
          "46 0.1",
          "47 0.1",
          "48 0.1",
          "5 -0.51",
          "51 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.37",
          "58 0.4",
          "59 0.15",
          "6 0.05",
          "60 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.55",
          "8 0.16",
          "9 0.27"
        }
      },
      {
        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 { 88, 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 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 6 cation",
          "1 7 donor",
          "4 5 8 10 11 rings",
          "5 6 12 16 19 20 rings",
          "6 19 20 23 25 26 27 rings",
          "6 28 29 30 32 33 34 rings",
          "6 4 8 9 12 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 2
    }
  }
}