PC-Compounds ::= {
  {
    id {
      id cid 68049658
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        9,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        8,
        10,
        11,
        6,
        8,
        10,
        7,
        8,
        11,
        12,
        31,
        32,
        13,
        33,
        34,
        10,
        11,
        14,
        15,
        17,
        16,
        18,
        19,
        35,
        20,
        36,
        21,
        37,
        22,
        38,
        23,
        39,
        26,
        27,
        24,
        40,
        25,
        41,
        24,
        42,
        25,
        43,
        46,
        47,
        28,
        44,
        29,
        45,
        30,
        48,
        30,
        49,
        50
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 20381, 10, -4 },
              { 4915, 10, -4 },
              { -23819, 10, -4 },
              { 1285, 10, -3 },
              { -1639, 10, -4 },
              { 26125, 10, -4 },
              { -3542, 10, -4 },
              { 11198, 10, -4 },
              { -1005, 10, -3 },
              { 3109, 10, -4 },
              { -12727, 10, -4 },
              { 35275, 10, -4 },
              { -808, 10, -4 },
              { -20057, 10, -4 },
              { 35902, 10, -4 },
              { 12055, 10, -4 },
              { 43149, 10, -4 },
              { -11132, 10, -4 },
              { -33692, 10, -4 },
              { 44405, 10, -4 },
              { 14593, 10, -4 },
              { 51651, 10, -4 },
              { -8596, 10, -4 },
              { 5228, 10, -3 },
              { 4267, 10, -4 },
              { -43437, 10, -4 },
              { -36886, 10, -4 },
              { -56376, 10, -4 },
              { -49823, 10, -4 },
              { -59569, 10, -4 },
              { 25263, 10, -4 },
              { 30556, 10, -4 },
              { 2918, 10, -4 },
              { -13803, 10, -4 },
              { -18609, 10, -4 },
              { 29885, 10, -4 },
              { 20198, 10, -4 },
              { 42934, 10, -4 },
              { -21236, 10, -4 },
              { 44906, 10, -4 },
              { 24604, 10, -4 },
              { 57808, 10, -4 },
              { -1664, 10, -3 },
              { -411, 10, -2 },
              { -29396, 10, -4 },
              { 58908, 10, -4 },
              { 624, 10, -3 },
              { -63964, 10, -4 },
              { -52309, 10, -4 },
              { -69642, 10, -4 }
            },
            y {
              { 6794, 10, -4 },
              { -3251, 10, -3 },
              { 4758, 10, -4 },
              { -12822, 10, -4 },
              { 6083, 10, -4 },
              { -18583, 10, -4 },
              { 19968, 10, -4 },
              { 529, 10, -4 },
              { -14302, 10, -4 },
              { -20925, 10, -4 },
              { -385, 10, -4 },
              { -15787, 10, -4 },
              { 2959, 10, -3 },
              { -21258, 10, -4 },
              { -247, 10, -2 },
              { 34657, 10, -4 },
              { -4275, 10, -4 },
              { 33465, 10, -4 },
              { -16286, 10, -4 },
              { -22101, 10, -4 },
              { 43598, 10, -4 },
              { -1674, 10, -4 },
              { 42405, 10, -4 },
              { -10588, 10, -4 },
              { 47473, 10, -4 },
              { -17745, 10, -4 },
              { -10109, 10, -4 },
              { -13028, 10, -4 },
              { -5391, 10, -4 },
              { -6851, 10, -4 },
              { -29426, 10, -4 },
              { -14751, 10, -4 },
              { 22294, 10, -4 },
              { 21362, 10, -4 },
              { -31508, 10, -4 },
              { -33743, 10, -4 },
              { 31799, 10, -4 },
              { 2718, 10, -4 },
              { 29723, 10, -4 },
              { -29048, 10, -4 },
              { 47554, 10, -4 },
              { 7273, 10, -4 },
              { 45443, 10, -4 },
              { -22539, 10, -4 },
              { -8896, 10, -4 },
              { -8568, 10, -4 },
              { 54441, 10, -4 },
              { -14162, 10, -4 },
              { -578, 10, -4 },
              { -3176, 10, -4 }
            },
            z {
              { 21146, 10, -4 },
              { 157, 10, -3 },
              { 6627, 10, -4 },
              { 11267, 10, -4 },
              { 1364, 10, -3 },
              { 13277, 10, -4 },
              { 17775, 10, -4 },
              { 15742, 10, -4 },
              { 3691, 10, -4 },
              { 5276, 10, -4 },
              { 7988, 10, -4 },
              { 1706, 10, -4 },
              { 6581, 10, -4 },
              { -1925, 10, -4 },
              { -9005, 10, -4 },
              { 472, 10, -3 },
              { 1669, 10, -4 },
              { -196, 10, -3 },
              { -4265, 10, -4 },
              { -19753, 10, -4 },
              { -5682, 10, -4 },
              { -9078, 10, -4 },
              { -12362, 10, -4 },
              { -19789, 10, -4 },
              { -14222, 10, -4 },
              { 5608, 10, -4 },
              { -16355, 10, -4 },
              { 3391, 10, -4 },
              { -18575, 10, -4 },
              { -8702, 10, -4 },
              { 14737, 10, -4 },
              { 22554, 10, -4 },
              { 26331, 10, -4 },
              { 21414, 10, -4 },
              { -5266, 10, -4 },
              { -9108, 10, -4 },
              { 11314, 10, -4 },
              { 997, 10, -3 },
              { -607, 10, -4 },
              { -28087, 10, -4 },
              { -7122, 10, -4 },
              { -9093, 10, -4 },
              { -18997, 10, -4 },
              { 15084, 10, -4 },
              { -24144, 10, -4 },
              { -28153, 10, -4 },
              { -22315, 10, -4 },
              { 11079, 10, -4 },
              { -27988, 10, -4 },
              { -10429, 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 "040E5AFA00000001"
              },
              {
                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 { 858028, 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 { 35524, 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 {
                  "10556698 54 17394113934664098909",
                  "10670039 82 18337964372680558894",
                  "10871710 139 18191325800770308236",
                  "11045515 52 18410296895362808022",
                  "11049842 53 17617092954961466273",
                  "11477941 20 18193583111459538900",
                  "11513181 2 18123169458908681509",
                  "12160290 23 17911221828970174571",
                  "12788726 201 18261952934211859178",
                  "13757389 114 17768835081521309760",
                  "14022347 108 18409157827150131267",
                  "14294032 229 17978233759938089160",
                  "14347332 77 18127135169580366710",
                  "14508225 48 18413113835890192182",
                  "14932702 115 17980458093156549129",
                  "15198563 99 18338242539783541420",
                  "15210252 30 18335416906922077574",
                  "15439362 3 18193839481899307429",
                  "15475509 8 18271816679168662979",
                  "15664445 248 18336541728908452944",
                  "1813 80 18343015597242856395",
                  "20642791 105 17832967365950216490",
                  "20642791 239 18261962949922509066",
                  "21285901 2 18131352969003449494",
                  "21641784 216 18336553702902474652",
                  "21860390 5 18195792188405153838",
                  "22907989 373 18122344579878925124",
                  "23559900 14 18128252479114150314",
                  "23576562 1 18338227297925581871",
                  "24771750 20 17830187057229846852",
                  "26353 1 18341324565575850260",
                  "3388396 114 18118995622786697756",
                  "340366 18 18129938017760721431",
                  "4017518 198 17624138605137044068",
                  "4353968 344 18340497647987991462",
                  "4394409 98 17610921358389413276",
                  "46194498 28 18118958342074642775",
                  "5081480 168 18336252531696660509",
                  "5104073 3 8357161998608254255",
                  "54076057 255 18040712563599246525",
                  "59444896 2 17553814738112054161",
                  "6669772 16 17905616857741370860",
                  "7164475 11 18194118517492745698",
                  "9981440 41 12685393888749514464"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58982, 10, -2 },
                  { 1047, 10, -2 },
                  { 561, 10, -2 },
                  { 185, 10, -2 },
                  { 455, 10, -2 },
                  { 939, 10, -2 },
                  { 21, 10, -2 },
                  { -996, 10, -2 },
                  { 603, 10, -2 },
                  { -182, 10, -2 },
                  { 172, 10, -2 },
                  { -77, 10, -2 },
                  { 7, 10, -2 },
                  { 68, 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 { 1296478, 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 { 3135, 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,
              24,
              11,
              21,
              13,
              6,
              16,
              8,
              26,
              17,
              14,
              7,
              15,
              19,
              12,
              20,
              9,
              22,
              10,
              18,
              5,
              25,
              23,
              4,
              3,
              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 {
          "46",
          "1 -0.57",
          "10 0.62",
          "11 0.62",
          "12 -0.14",
          "13 -0.14",
          "14 -0.18",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.03",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.42",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.42",
          "50 0.15",
          "6 0.44",
          "7 0.44",
          "8 0.69",
          "9 0.03"
        }
      },
      {
        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 { 54, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 12 15 17 20 22 24 rings",
          "6 13 16 18 21 23 25 rings",
          "6 19 26 27 28 29 30 rings",
          "6 4 5 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}