PC-Compounds ::= {
  {
    id {
      id cid 54703804
    },
    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
      },
      element {
        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,
        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,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31
      },
      aid2 {
        16,
        53,
        15,
        24,
        28,
        26,
        30,
        7,
        8,
        9,
        15,
        19,
        21,
        13,
        14,
        32,
        10,
        33,
        34,
        11,
        35,
        36,
        12,
        37,
        38,
        12,
        39,
        40,
        41,
        42,
        15,
        16,
        17,
        18,
        20,
        22,
        43,
        23,
        44,
        20,
        25,
        45,
        26,
        46,
        47,
        24,
        48,
        24,
        49,
        50,
        51,
        52,
        27,
        29,
        54,
        31,
        55,
        56,
        30,
        57,
        58,
        59,
        60,
        61
      },
      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,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 13,
        bottom 14,
        below 32,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 783, 10, -3 },
              { -11064, 10, -4 },
              { 28185, 10, -4 },
              { -56906, 10, -4 },
              { 231, 10, -2 },
              { -25102, 10, -4 },
              { 12729, 10, -4 },
              { 36427, 10, -4 },
              { 20807, 10, -4 },
              { 4742, 10, -3 },
              { 3129, 10, -3 },
              { 45424, 10, -4 },
              { -462, 10, -4 },
              { 16869, 10, -4 },
              { -12589, 10, -4 },
              { -2223, 10, -4 },
              { 19224, 10, -4 },
              { 18318, 10, -4 },
              { -2634, 10, -3 },
              { -15366, 10, -4 },
              { -37142, 10, -4 },
              { 23029, 10, -4 },
              { 22124, 10, -4 },
              { 2448, 10, -3 },
              { -40002, 10, -4 },
              { -44091, 10, -4 },
              { -40182, 10, -4 },
              { 24261, 10, -4 },
              { -51309, 10, -4 },
              { -61225, 10, -4 },
              { 22486, 10, -4 },
              { 1175, 10, -3 },
              { 37401, 10, -4 },
              { 38856, 10, -4 },
              { 10982, 10, -4 },
              { 21075, 10, -4 },
              { 47434, 10, -4 },
              { 57224, 10, -4 },
              { 29648, 10, -4 },
              { 30152, 10, -4 },
              { 47122, 10, -4 },
              { 52767, 10, -4 },
              { 18388, 10, -4 },
              { 16522, 10, -4 },
              { -16303, 10, -4 },
              { -43826, 10, -4 },
              { -34465, 10, -4 },
              { 25065, 10, -4 },
              { 23236, 10, -4 },
              { -45577, 10, -4 },
              { -39336, 10, -4 },
              { -4577, 10, -3 },
              { 4066, 10, -4 },
              { -30527, 10, -4 },
              { 14692, 10, -4 },
              { 32042, 10, -4 },
              { -52013, 10, -4 },
              { -71368, 10, -4 },
              { 31775, 10, -4 },
              { 14827, 10, -4 },
              { 19572, 10, -4 }
            },
            y {
              { -19086, 10, -4 },
              { -6645, 10, -4 },
              { 44282, 10, -4 },
              { 1031, 10, -4 },
              { -19007, 10, -4 },
              { -12793, 10, -4 },
              { -9926, 10, -4 },
              { -14111, 10, -4 },
              { -3262, 10, -3 },
              { -23235, 10, -4 },
              { -42349, 10, -4 },
              { -37651, 10, -4 },
              { -12591, 10, -4 },
              { 4576, 10, -4 },
              { -10383, 10, -4 },
              { -16658, 10, -4 },
              { 9831, 10, -4 },
              { 12666, 10, -4 },
              { -17031, 10, -4 },
              { -18927, 10, -4 },
              { -10764, 10, -4 },
              { 23173, 10, -4 },
              { 26007, 10, -4 },
              { 31261, 10, -4 },
              { -19445, 10, -4 },
              { 2098, 10, -4 },
              { 15282, 10, -4 },
              { 50893, 10, -4 },
              { 22799, 10, -4 },
              { 13672, 10, -4 },
              { 65655, 10, -4 },
              { -11854, 10, -4 },
              { -13438, 10, -4 },
              { -4297, 10, -4 },
              { -36413, 10, -4 },
              { -32825, 10, -4 },
              { -22826, 10, -4 },
              { -19656, 10, -4 },
              { -52313, 10, -4 },
              { -43285, 10, -4 },
              { -38354, 10, -4 },
              { -44176, 10, -4 },
              { 3765, 10, -4 },
              { 8731, 10, -4 },
              { -22207, 10, -4 },
              { -19381, 10, -4 },
              { -10367, 10, -4 },
              { 26785, 10, -4 },
              { 32261, 10, -4 },
              { -10113, 10, -4 },
              { -23779, 10, -4 },
              { -26571, 10, -4 },
              { -21924, 10, -4 },
              { 19029, 10, -4 },
              { 47106, 10, -4 },
              { 4949, 10, -3 },
              { 33526, 10, -4 },
              { 14518, 10, -4 },
              { 69981, 10, -4 },
              { 67212, 10, -4 },
              { 71066, 10, -4 }
            },
            z {
              { 22225, 10, -4 },
              { -1979, 10, -3 },
              { -376, 10, -4 },
              { -2443, 10, -4 },
              { -13, 10, -2 },
              { -2201, 10, -4 },
              { -6192, 10, -4 },
              { -5095, 10, -4 },
              { -6341, 10, -4 },
              { 369, 10, -4 },
              { -921, 10, -4 },
              { -4169, 10, -4 },
              { 49, 10, -3 },
              { -464, 10, -3 },
              { -8149, 10, -4 },
              { 13153, 10, -4 },
              { 8064, 10, -4 },
              { -15912, 10, -4 },
              { 11066, 10, -4 },
              { 1857, 10, -3 },
              { -10261, 10, -4 },
              { 9498, 10, -4 },
              { -1448, 10, -3 },
              { -1774, 10, -4 },
              { 16866, 10, -4 },
              { -6841, 10, -4 },
              { -7189, 10, -4 },
              { 11645, 10, -4 },
              { -2716, 10, -4 },
              { 45, 10, -4 },
              { 88, 10, -2 },
              { -16972, 10, -4 },
              { -16018, 10, -4 },
              { -942, 10, -4 },
              { -3319, 10, -4 },
              { -17321, 10, -4 },
              { 11338, 10, -4 },
              { -2977, 10, -4 },
              { -5177, 10, -4 },
              { 9954, 10, -4 },
              { -14983, 10, -4 },
              { 68, 10, -3 },
              { 17016, 10, -4 },
              { -25881, 10, -4 },
              { 28878, 10, -4 },
              { -9279, 10, -4 },
              { -20887, 10, -4 },
              { 19535, 10, -4 },
              { -23295, 10, -4 },
              { 17943, 10, -4 },
              { 2692, 10, -3 },
              { 10901, 10, -4 },
              { 30721, 10, -4 },
              { -10273, 10, -4 },
              { 15451, 10, -4 },
              { 19229, 10, -4 },
              { -1636, 10, -4 },
              { 366, 10, -3 },
              { 494, 10, -3 },
              { 1129, 10, -4 },
              { 17847, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342B6BC00000001"
              },
              {
                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 { 74202, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 45672, 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 17471330655901721734",
                  "10815517 723 17479755817941448288",
                  "11720765 8 18340764836837825552",
                  "12107698 1 18270113497308500741",
                  "12166972 35 18200870674217032163",
                  "12293681 4 18120101580469150939",
                  "12549972 3 17968392224478102315",
                  "12788726 201 17686899419632948290",
                  "13004483 165 18051684443920033174",
                  "13134695 92 18340485573890539878",
                  "13583140 156 18339935886859639647",
                  "13590594 115 18123756352735273089",
                  "14028597 1 17462843177987255402",
                  "14849402 71 18411422808307942581",
                  "14856354 85 15796212609707004952",
                  "15131766 46 16698879594480930634",
                  "15230672 131 17830460832797499372",
                  "15295992 7 18261402130842481003",
                  "15297060 5 17900853709046037317",
                  "15326921 28 17621304067685420120",
                  "15629462 23 17615702738635602779",
                  "16087824 20 17835802997964509685",
                  "16988056 13 18338508651757166028",
                  "18335252 114 18049994507954750565",
                  "18393751 57 17472982178127428273",
                  "19246450 95 18053080003802366664",
                  "20238998 120 18268425733895607760",
                  "21033648 144 16833197295685930192",
                  "21033648 29 17837490018095015088",
                  "21120745 212 17979381689406952262",
                  "21133410 127 18041271171157376541",
                  "21703447 108 18262236745930880515",
                  "23559900 14 18408601436038843211",
                  "283562 15 17830458276532308818",
                  "376196 1 18191579967938723920",
                  "6443956 14 18410856517302403798",
                  "7399639 24 17831874803574133467",
                  "9981440 41 17978219792350722433"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60453, 10, -2 },
                  { 1041, 10, -2 },
                  { 713, 10, -2 },
                  { 156, 10, -2 },
                  { 1451, 10, -2 },
                  { 1247, 10, -2 },
                  { -35, 10, -2 },
                  { -128, 10, -2 },
                  { 128, 10, -2 },
                  { -1149, 10, -2 },
                  { -225, 10, -2 },
                  { 35, 10, -2 },
                  { -2, 10, -1 },
                  { 185, 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 { 1297453, 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 { 3347, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              28,
              59,
              51,
              50,
              54,
              12,
              13,
              56,
              36,
              43,
              29,
              48,
              60,
              38,
              47,
              49,
              25,
              55,
              32,
              33,
              42,
              31,
              58,
              23,
              15,
              46,
              37,
              30,
              17,
              45,
              34,
              53,
              27,
              26,
              3,
              44,
              40,
              18,
              14,
              4,
              16,
              22,
              41,
              20,
              11,
              52,
              19,
              9,
              57,
              6,
              39,
              10,
              35,
              24,
              7,
              21,
              8,
              2,
              5
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.53",
          "13 -0.12",
          "14 -0.14",
          "15 0.62",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.03",
          "2 -0.57",
          "20 -0.15",
          "21 0.48",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 0.14",
          "26 -0.04",
          "27 -0.15",
          "28 0.28",
          "29 -0.15",
          "3 -0.36",
          "30 -0.01",
          "4 -0.28",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "53 0.45",
          "54 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.47",
          "7 0.55",
          "8 0.27",
          "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 { 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 {
          "9",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "5 4 26 27 29 30 rings",
          "6 14 17 18 22 23 24 rings",
          "6 5 8 9 10 11 12 rings",
          "6 6 13 15 16 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}