PC-Compounds ::= {
  {
    id {
      id cid 52110489
    },
    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
      },
      element {
        o,
        n,
        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,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        13,
        26,
        7,
        8,
        11,
        9,
        10,
        12,
        12,
        15,
        12,
        16,
        16,
        25,
        43,
        9,
        29,
        30,
        10,
        31,
        32,
        33,
        34,
        35,
        36,
        13,
        14,
        18,
        19,
        37,
        17,
        21,
        17,
        22,
        20,
        38,
        20,
        39,
        40,
        23,
        41,
        24,
        42,
        24,
        44,
        45,
        27,
        46,
        47,
        48,
        49,
        50,
        28,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { -44097, 10, -4 },
              { -29326, 10, -4 },
              { -614, 10, -4 },
              { 18587, 10, -4 },
              { 19914, 10, -4 },
              { 40769, 10, -4 },
              { -21506, 10, -4 },
              { -2211, 10, -3 },
              { -7445, 10, -4 },
              { -882, 10, -3 },
              { -43215, 10, -4 },
              { 13275, 10, -4 },
              { -50441, 10, -4 },
              { -49903, 10, -4 },
              { 31996, 10, -4 },
              { 33314, 10, -4 },
              { 40035, 10, -4 },
              { -64353, 10, -4 },
              { -63815, 10, -4 },
              { -71041, 10, -4 },
              { 38364, 10, -4 },
              { 54046, 10, -4 },
              { 52292, 10, -4 },
              { 60144, 10, -4 },
              { 34615, 10, -4 },
              { -52298, 10, -4 },
              { 45286, 10, -4 },
              { 46349, 10, -4 },
              { -20601, 10, -4 },
              { -26139, 10, -4 },
              { -20262, 10, -4 },
              { -27984, 10, -4 },
              { -2026, 10, -4 },
              { -798, 10, -3 },
              { -3794, 10, -4 },
              { -1063, 10, -3 },
              { -44587, 10, -4 },
              { -70633, 10, -4 },
              { -69024, 10, -4 },
              { -81873, 10, -4 },
              { 32444, 10, -4 },
              { 60554, 10, -4 },
              { 49616, 10, -4 },
              { 56973, 10, -4 },
              { 70964, 10, -4 },
              { 27729, 10, -4 },
              { 28818, 10, -4 },
              { -57706, 10, -4 },
              { -58959, 10, -4 },
              { -45609, 10, -4 },
              { 52485, 10, -4 },
              { 39399, 10, -4 },
              { 54283, 10, -4 }
            },
            y {
              { -12127, 10, -4 },
              { 3625, 10, -4 },
              { 4951, 10, -4 },
              { 17729, 10, -4 },
              { -5927, 10, -4 },
              { -16769, 10, -4 },
              { -7721, 10, -4 },
              { 15665, 10, -4 },
              { -7709, 10, -4 },
              { 16914, 10, -4 },
              { 2985, 10, -4 },
              { 5591, 10, -4 },
              { -4892, 10, -4 },
              { 10312, 10, -4 },
              { 18431, 10, -4 },
              { -487, 10, -3 },
              { 7057, 10, -4 },
              { -5442, 10, -4 },
              { 9764, 10, -4 },
              { 1887, 10, -4 },
              { 30553, 10, -4 },
              { 7909, 10, -4 },
              { 31483, 10, -4 },
              { 2015, 10, -3 },
              { -29368, 10, -4 },
              { -19887, 10, -4 },
              { -39722, 10, -4 },
              { -50573, 10, -4 },
              { -7167, 10, -4 },
              { -17271, 10, -4 },
              { 15271, 10, -4 },
              { 24687, 10, -4 },
              { -1621, 10, -3 },
              { -9268, 10, -4 },
              { 259, 10, -2 },
              { 18364, 10, -4 },
              { 16419, 10, -4 },
              { -11327, 10, -4 },
              { 15438, 10, -4 },
              { 1461, 10, -4 },
              { 39572, 10, -4 },
              { -653, 10, -4 },
              { -17136, 10, -4 },
              { 4108, 10, -3 },
              { 20861, 10, -4 },
              { -32052, 10, -4 },
              { -28949, 10, -4 },
              { -27707, 10, -4 },
              { -13572, 10, -4 },
              { -24969, 10, -4 },
              { -38371, 10, -4 },
              { -52463, 10, -4 },
              { -57771, 10, -4 }
            },
            z {
              { -15074, 10, -4 },
              { 2812, 10, -4 },
              { 1306, 10, -4 },
              { -1932, 10, -4 },
              { 2457, 10, -4 },
              { 3619, 10, -4 },
              { -2097, 10, -4 },
              { 693, 10, -3 },
              { 3963, 10, -4 },
              { -57, 10, -3 },
              { 3541, 10, -4 },
              { 573, 10, -4 },
              { -542, 10, -3 },
              { 13346, 10, -4 },
              { -2629, 10, -4 },
              { 1694, 10, -4 },
              { -83, 10, -3 },
              { -4577, 10, -4 },
              { 1419, 10, -3 },
              { 5228, 10, -4 },
              { -5176, 10, -4 },
              { -158, 10, -3 },
              { -5937, 10, -4 },
              { -4137, 10, -4 },
              { 6246, 10, -4 },
              { -23784, 10, -4 },
              { 7797, 10, -4 },
              { 42, 10, -4 },
              { -13015, 10, -4 },
              { 671, 10, -4 },
              { 17738, 10, -4 },
              { 4816, 10, -4 },
              { -354, 10, -4 },
              { 14809, 10, -4 },
              { 3202, 10, -4 },
              { -11292, 10, -4 },
              { 20592, 10, -4 },
              { -11173, 10, -4 },
              { 21848, 10, -4 },
              { 5901, 10, -4 },
              { -6619, 10, -4 },
              { -106, 10, -4 },
              { -1339, 10, -4 },
              { -793, 10, -3 },
              { -4694, 10, -4 },
              { -1858, 10, -4 },
              { 15543, 10, -4 },
              { -18345, 10, -4 },
              { -29762, 10, -4 },
              { -3081, 10, -3 },
              { 15834, 10, -4 },
              { -8063, 10, -4 },
              { 1731, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "031B249900000001"
              },
              {
                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 { 1212983, 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 { 45703, 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 {
                  "10050765 1 18264490581121129048",
                  "10319688 140 18335987463743251610",
                  "10411042 1 17975696096382401426",
                  "10554248 39 18271236115702145621",
                  "10595046 47 18413389860769915937",
                  "11059845 2 16910884990330778320",
                  "11135609 149 17970045778624304822",
                  "11135926 11 18335977666458242822",
                  "11719270 70 18335978753622785552",
                  "12107183 9 17908430151620039881",
                  "12236239 1 18201442505741256989",
                  "12616971 3 18412542077217530435",
                  "12730499 353 18260556649318648488",
                  "12788726 201 17703804591176993865",
                  "13009979 54 17842278069558812256",
                  "13533116 47 18410575059046340834",
                  "1361 4 18410012169829947859",
                  "13782708 43 17241040990184960315",
                  "13785724 45 17909558259514832830",
                  "13955234 65 18409166606764241416",
                  "15183329 4 17988925596122348925",
                  "15250474 111 18272640281786777151",
                  "15276724 80 18409448060340780413",
                  "15467298 65 18271794770436343159",
                  "15927050 60 18338239387515292314",
                  "16993438 75 17755587388547063154",
                  "17492 89 18265614273888859824",
                  "18335252 98 18188497999067211467",
                  "18681886 176 16916788556297921944",
                  "19319366 153 18341610477707510108",
                  "19427546 62 18189341345796923888",
                  "20511986 3 18201147836767476789",
                  "21033648 29 16732975423881524263",
                  "21315763 178 18342176695540505253",
                  "21344244 78 18269542867964318720",
                  "21781055 127 16486149292635865603",
                  "220451 1 18201721773463129321",
                  "22311459 1 18336550507864355892",
                  "2303208 19 17095531669279299939",
                  "23081809 10 18131067126450550299",
                  "23516275 137 17844277109883515703",
                  "23522609 53 18058471883901325377",
                  "23559900 14 18262798617567636448",
                  "23569914 152 17179643033146389975",
                  "25147074 1 18273209807197491047",
                  "255183 451 18197223538677803494",
                  "3004659 81 17988368083027838094",
                  "335352 9 18335989749008465460",
                  "34797466 226 15554168181098602097",
                  "397830 11 16372147717778943329",
                  "4073 2 18263370346323070827",
                  "4325135 7 18342741844633499637",
                  "4340502 62 16950280741099258536",
                  "5758199 1 18340207505134371392",
                  "59755656 215 18334300877161668484",
                  "6025842 7 18407761443762620650",
                  "6058803 2 18271251538212715528",
                  "70251023 43 18116998780552208898",
                  "9962374 69 18336819819230018450"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 54545, 10, -2 },
                  { 1867, 10, -2 },
                  { 428, 10, -2 },
                  { 116, 10, -2 },
                  { 1734, 10, -2 },
                  { 542, 10, -2 },
                  { -42, 10, -2 },
                  { 49, 10, -2 },
                  { -49, 10, -2 },
                  { -1181, 10, -2 },
                  { -7, 10, -2 },
                  { 215, 10, -2 },
                  { 42, 10, -2 },
                  { -371, 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 { 1179484, 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 { 2971, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              72,
              74,
              38,
              59,
              67,
              29,
              50,
              36,
              30,
              79,
              80,
              52,
              56,
              62,
              43,
              14,
              63,
              45,
              53,
              22,
              76,
              44,
              42,
              13,
              19,
              55,
              57,
              7,
              75,
              58,
              49,
              46,
              54,
              37,
              66,
              32,
              73,
              69,
              77,
              9,
              51,
              70,
              78,
              65,
              33,
              17,
              47,
              35,
              12,
              68,
              61,
              23,
              27,
              21,
              40,
              48,
              34,
              31,
              8,
              28,
              4,
              3,
              64,
              2,
              24,
              16,
              60,
              18,
              5,
              39,
              6,
              26,
              10,
              25,
              71,
              20,
              15,
              41,
              81,
              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 {
          "39",
          "1 -0.36",
          "10 0.37",
          "11 0.1",
          "12 0.72",
          "13 0.08",
          "14 -0.15",
          "15 0.31",
          "16 0.41",
          "18 -0.15",
          "19 -0.15",
          "2 -0.84",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.51",
          "26 0.28",
          "27 -0.29",
          "28 -0.3",
          "3 -0.84",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.4",
          "44 0.15",
          "45 0.15",
          "5 -0.62",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 -0.87",
          "7 0.37",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        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 { 72, 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 acceptor",
          "1 2 cation",
          "1 28 hydrophobe",
          "1 6 donor",
          "4 3 4 5 12 cation",
          "6 11 13 14 18 19 20 rings",
          "6 15 17 21 22 23 24 rings",
          "6 2 3 7 8 9 10 rings",
          "6 4 5 12 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 3
    }
  }
}