PC-Compounds ::= {
  {
    id {
      id cid 60167833
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25
      },
      aid2 {
        5,
        7,
        28,
        7,
        17,
        9,
        17,
        23,
        25,
        6,
        26,
        27,
        11,
        12,
        8,
        9,
        15,
        18,
        13,
        14,
        16,
        13,
        29,
        14,
        30,
        31,
        32,
        19,
        33,
        21,
        23,
        22,
        20,
        34,
        20,
        35,
        36,
        24,
        37,
        38,
        39,
        40,
        41,
        25,
        42,
        43
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 14499, 10, -4 },
              { 33827, 10, -4 },
              { 55743, 10, -4 },
              { -7007, 10, -3 },
              { 5975, 10, -4 },
              { -8465, 10, -4 },
              { 28635, 10, -4 },
              { 36293, 10, -4 },
              { 50225, 10, -4 },
              { -35259, 10, -4 },
              { -14462, 10, -4 },
              { -15865, 10, -4 },
              { -27858, 10, -4 },
              { -29261, 10, -4 },
              { 30635, 10, -4 },
              { -49157, 10, -4 },
              { 47246, 10, -4 },
              { 58222, 10, -4 },
              { 38863, 10, -4 },
              { 52672, 10, -4 },
              { -55018, 10, -4 },
              { 53442, 10, -4 },
              { -57043, 10, -4 },
              { -68396, 10, -4 },
              { -75421, 10, -4 },
              { 7766, 10, -4 },
              { 8064, 10, -4 },
              { 10697, 10, -4 },
              { -8774, 10, -4 },
              { -11327, 10, -4 },
              { -32046, 10, -4 },
              { -34714, 10, -4 },
              { 1992, 10, -3 },
              { 6906, 10, -3 },
              { 34537, 10, -4 },
              { 59168, 10, -4 },
              { -4947, 10, -3 },
              { 57004, 10, -4 },
              { 4623, 10, -3 },
              { 61914, 10, -4 },
              { -53391, 10, -4 },
              { -73161, 10, -4 },
              { -85878, 10, -4 }
            },
            y {
              { 3609, 10, -4 },
              { 17024, 10, -4 },
              { 7007, 10, -4 },
              { -3407, 10, -4 },
              { 15048, 10, -4 },
              { 10864, 10, -4 },
              { 4603, 10, -4 },
              { -7021, 10, -4 },
              { -5254, 10, -4 },
              { 3104, 10, -4 },
              { 6052, 10, -4 },
              { 11793, 10, -4 },
              { 2172, 10, -4 },
              { 7914, 10, -4 },
              { -19888, 10, -4 },
              { -924, 10, -4 },
              { 17477, 10, -4 },
              { -16657, 10, -4 },
              { -31107, 10, -4 },
              { -29487, 10, -4 },
              { -6014, 10, -4 },
              { 31041, 10, -4 },
              { 168, 10, -4 },
              { -9803, 10, -4 },
              { -8312, 10, -4 },
              { 21195, 10, -4 },
              { 21449, 10, -4 },
              { -469, 10, -3 },
              { 523, 10, -3 },
              { 15559, 10, -4 },
              { -1768, 10, -4 },
              { 906, 10, -3 },
              { -21607, 10, -4 },
              { -15661, 10, -4 },
              { -41064, 10, -4 },
              { -38193, 10, -4 },
              { -745, 10, -3 },
              { 33587, 10, -4 },
              { 38639, 10, -4 },
              { 31301, 10, -4 },
              { 4282, 10, -4 },
              { -13856, 10, -4 },
              { -11134, 10, -4 }
            },
            z {
              { -316, 10, -4 },
              { -3, 10, -4 },
              { 227, 10, -4 },
              { -11627, 10, -4 },
              { -367, 10, -4 },
              { -207, 10, -4 },
              { -131, 10, -4 },
              { -92, 10, -4 },
              { 94, 10, -4 },
              { 91, 10, -4 },
              { -11845, 10, -4 },
              { 11582, 10, -4 },
              { -11696, 10, -4 },
              { 1173, 10, -3 },
              { -23, 10, -3 },
              { 246, 10, -4 },
              { 171, 10, -4 },
              { 139, 10, -4 },
              { -181, 10, -4 },
              { 3, 10, -4 },
              { 11783, 10, -4 },
              { 318, 10, -4 },
              { -11094, 10, -4 },
              { 11628, 10, -4 },
              { -222, 10, -4 },
              { -9283, 10, -4 },
              { 8299, 10, -4 },
              { 4114, 10, -4 },
              { -2107, 10, -3 },
              { 20711, 10, -4 },
              { -20916, 10, -4 },
              { 21058, 10, -4 },
              { -511, 10, -4 },
              { 28, 10, -3 },
              { -319, 10, -4 },
              { 34, 10, -4 },
              { 21012, 10, -4 },
              { -9707, 10, -4 },
              { 349, 10, -3 },
              { 7241, 10, -4 },
              { -20452, 10, -4 },
              { 20481, 10, -4 },
              { -87, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0396169900000002"
              },
              {
                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 { 898416, 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 { 40769, 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 18264772229146868956",
                  "10299344 5 17988927781854364551",
                  "10411042 1 18194682559058807078",
                  "10595046 47 18343305855201217648",
                  "10835480 77 18334288777975389389",
                  "11475781 23 16878207694037934029",
                  "117089 54 17839470990435803502",
                  "11991303 11 12324248299764939281",
                  "12107183 9 17767132998987587352",
                  "12236239 1 18131915957569131241",
                  "12516196 113 18186518834850054597",
                  "12623949 98 18269846328604499246",
                  "12730499 353 18408606994011094440",
                  "12788726 201 17346609559801407073",
                  "13073987 5 18341896277279016193",
                  "13533116 47 18343582949516514368",
                  "13685833 64 18334579040507298315",
                  "13782708 43 17968374550534808187",
                  "13955234 65 18341324570483039784",
                  "14251764 18 17561084744055649453",
                  "14848160 23 18186240628216491711",
                  "15119646 104 18343024372066484747",
                  "15183329 4 13551194381545593775",
                  "15352257 5 18334016120703648419",
                  "15419008 91 17604413198592694789",
                  "15483637 11 18120938574900938186",
                  "15510794 2 18040715892568139971",
                  "15537594 2 18059852895715757670",
                  "17134984 74 17966969417661458178",
                  "17492 89 18126851487021523006",
                  "17844677 252 18410578344607151428",
                  "17857418 61 18202281390416446871",
                  "18335252 98 18262242239198501491",
                  "19377110 9 17704077274102058283",
                  "19427546 62 18191587656753310972",
                  "20028762 73 18200591389611384966",
                  "20157964 124 18409449219738746288",
                  "20567600 75 18260261941763957389",
                  "20645477 70 18333729092481371256",
                  "21033650 10 16154271572651135516",
                  "21065198 48 18201726123785335824",
                  "21197605 99 18338804519280380058",
                  "21267235 1 18271248223352245398",
                  "21344244 78 18130495359077509872",
                  "21623969 137 18409731759524623975",
                  "220451 1 18060419161874580757",
                  "22061861 79 18114179722700723991",
                  "23081809 10 18059860562828772177",
                  "23522609 53 17702126796705422945",
                  "23559900 14 18263641930686671449",
                  "23845131 108 18122340448906350680",
                  "239999 70 17822291301676183344",
                  "24771750 20 17173511443066330125",
                  "3004659 81 18186518787124957186",
                  "314194 84 18343863337861074817",
                  "3472631 163 11170206340488610251",
                  "34797466 226 17022911176136500749",
                  "3633792 109 18336259068847803037",
                  "3663271 9 18202571683187714249",
                  "4073 2 18261958573350821443",
                  "44880568 143 17312818278252521869",
                  "46194498 28 17748825233053391900",
                  "465052 167 18343022151642577286",
                  "5104073 3 18130788906336799432",
                  "54039377 194 18200596883343697910",
                  "5718773 13 18043808689612226218",
                  "6025842 7 18410294735896487668",
                  "9658208 31 13470402309791167196"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 49456, 10, -2 },
                  { 2057, 10, -2 },
                  { 266, 10, -2 },
                  { 104, 10, -2 },
                  { 1984, 10, -2 },
                  { 72, 10, -2 },
                  { 0, 10, 0 },
                  { 689, 10, -2 },
                  { 22, 10, -2 },
                  { -711, 10, -2 },
                  { 15, 10, -2 },
                  { 178, 10, -2 },
                  { -5, 10, -2 },
                  { 3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1097953, 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 { 2586, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              17,
              21,
              28,
              14,
              25,
              24,
              12,
              20,
              27,
              13,
              22,
              18,
              11,
              5,
              19,
              1,
              7,
              16,
              26,
              23,
              10,
              4,
              29,
              9,
              15,
              6,
              8,
              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 -0.87",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "17 0.48",
          "18 -0.15",
          "19 -0.15",
          "2 -0.62",
          "20 -0.15",
          "21 -0.15",
          "22 0.14",
          "23 0.16",
          "24 -0.15",
          "25 0.16",
          "28 0.4",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.62",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 0.51",
          "6 -0.14",
          "7 0.41",
          "9 0.31"
        }
      },
      {
        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 { 4, 10, 0 }
      },
      {
        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 {
          "8",
          "1 1 donor",
          "1 4 acceptor",
          "3 1 2 7 cation",
          "3 2 3 17 cation",
          "6 2 3 7 8 9 17 rings",
          "6 4 16 21 23 24 25 rings",
          "6 6 10 11 12 13 14 rings",
          "6 8 9 15 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 8
    }
  }
}