PC-Compounds ::= {
  {
    id {
      id cid 70458139
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        26,
        28,
        17,
        27,
        7,
        8,
        11,
        9,
        10,
        13,
        24,
        27,
        52,
        9,
        30,
        31,
        10,
        32,
        33,
        34,
        35,
        36,
        37,
        12,
        38,
        39,
        14,
        40,
        41,
        15,
        16,
        17,
        42,
        43,
        18,
        44,
        19,
        45,
        20,
        21,
        46,
        21,
        47,
        22,
        23,
        48,
        24,
        49,
        25,
        50,
        26,
        26,
        51,
        29,
        53,
        54,
        55,
        56,
        57,
        58
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { -48192, 10, -4 },
              { -24121, 10, -4 },
              { -32676, 10, -4 },
              { 14583, 10, -4 },
              { 36628, 10, -4 },
              { -40291, 10, -4 },
              { 25258, 10, -4 },
              { 20162, 10, -4 },
              { 31995, 10, -4 },
              { 26741, 10, -4 },
              { 7861, 10, -4 },
              { -1772, 10, -4 },
              { 4668, 10, -3 },
              { -12611, 10, -4 },
              { 4429, 10, -3 },
              { 59094, 10, -4 },
              { -21769, 10, -4 },
              { 54315, 10, -4 },
              { 69118, 10, -4 },
              { -28242, 10, -4 },
              { 66728, 10, -4 },
              { -3131, 10, -3 },
              { -31242, 10, -4 },
              { -37375, 10, -4 },
              { -37307, 10, -4 },
              { -40374, 10, -4 },
              { -37879, 10, -4 },
              { -35777, 10, -4 },
              { -42518, 10, -4 },
              { 2134, 10, -3 },
              { 3282, 10, -3 },
              { 27508, 10, -4 },
              { 12206, 10, -4 },
              { 24938, 10, -4 },
              { 4026, 10, -3 },
              { 31489, 10, -4 },
              { 19045, 10, -4 },
              { 2145, 10, -4 },
              { 15066, 10, -4 },
              { -6514, 10, -4 },
              { 3521, 10, -4 },
              { -7966, 10, -4 },
              { -18923, 10, -4 },
              { 34703, 10, -4 },
              { 61205, 10, -4 },
              { 52448, 10, -4 },
              { 78796, 10, -4 },
              { 74534, 10, -4 },
              { -29003, 10, -4 },
              { -28899, 10, -4 },
              { -39615, 10, -4 },
              { -44707, 10, -4 },
              { -38852, 10, -4 },
              { -34857, 10, -4 },
              { -26059, 10, -4 },
              { -53216, 10, -4 },
              { -36975, 10, -4 },
              { -40758, 10, -4 }
            },
            y {
              { -27316, 10, -4 },
              { 35137, 10, -4 },
              { -7064, 10, -4 },
              { 2107, 10, -3 },
              { 291, 10, -3 },
              { -18111, 10, -4 },
              { 22113, 10, -4 },
              { 16455, 10, -4 },
              { 8562, 10, -4 },
              { 2717, 10, -4 },
              { 33947, 10, -4 },
              { 36443, 10, -4 },
              { -6817, 10, -4 },
              { 25671, 10, -4 },
              { -19536, 10, -4 },
              { -379, 10, -3 },
              { 25201, 10, -4 },
              { -29229, 10, -4 },
              { -13482, 10, -4 },
              { 12255, 10, -4 },
              { -26201, 10, -4 },
              { 3009, 10, -4 },
              { 9391, 10, -4 },
              { -91, 10, -2 },
              { -2718, 10, -4 },
              { -11964, 10, -4 },
              { -16614, 10, -4 },
              { -34286, 10, -4 },
              { -28652, 10, -4 },
              { 25419, 10, -4 },
              { 29444, 10, -4 },
              { 23662, 10, -4 },
              { 15581, 10, -4 },
              { 1579, 10, -4 },
              { 1001, 10, -3 },
              { 159, 10, -4 },
              { -4822, 10, -4 },
              { 34077, 10, -4 },
              { 42195, 10, -4 },
              { 46221, 10, -4 },
              { 37159, 10, -4 },
              { 15888, 10, -4 },
              { 27833, 10, -4 },
              { -22289, 10, -4 },
              { 6104, 10, -4 },
              { -39143, 10, -4 },
              { -11117, 10, -4 },
              { -33747, 10, -4 },
              { 5888, 10, -4 },
              { 16468, 10, -4 },
              { -4654, 10, -4 },
              { -26781, 10, -4 },
              { -44367, 10, -4 },
              { -28222, 10, -4 },
              { -34907, 10, -4 },
              { -30238, 10, -4 },
              { -37509, 10, -4 },
              { -27048, 10, -4 }
            },
            z {
              { 17038, 10, -4 },
              { 8775, 10, -4 },
              { -30816, 10, -4 },
              { 692, 10, -4 },
              { 1126, 10, -4 },
              { -11438, 10, -4 },
              { -9334, 10, -4 },
              { 13462, 10, -4 },
              { -1161, 10, -3 },
              { 1195, 10, -3 },
              { 2385, 10, -4 },
              { -9239, 10, -4 },
              { 732, 10, -4 },
              { -1021, 10, -3 },
              { 5935, 10, -4 },
              { -486, 10, -3 },
              { 1941, 10, -4 },
              { 5547, 10, -4 },
              { -525, 10, -3 },
              { 5505, 10, -4 },
              { -46, 10, -4 },
              { -4478, 10, -4 },
              { 18823, 10, -4 },
              { -1144, 10, -4 },
              { 22159, 10, -4 },
              { 12174, 10, -4 },
              { -25138, 10, -4 },
              { 2827, 10, -3 },
              { -32951, 10, -4 },
              { -19005, 10, -4 },
              { -621, 10, -3 },
              { 17302, 10, -4 },
              { 20963, 10, -4 },
              { -16294, 10, -4 },
              { -18663, 10, -4 },
              { 21505, 10, -4 },
              { 9846, 10, -4 },
              { 11743, 10, -4 },
              { 3128, 10, -4 },
              { -7711, 10, -4 },
              { -18797, 10, -4 },
              { -11823, 10, -4 },
              { -18912, 10, -4 },
              { 10235, 10, -4 },
              { -8835, 10, -4 },
              { 9569, 10, -4 },
              { -9576, 10, -4 },
              { -349, 10, -4 },
              { -14604, 10, -4 },
              { 26732, 10, -4 },
              { 32605, 10, -4 },
              { -8449, 10, -4 },
              { 31177, 10, -4 },
              { 37315, 10, -4 },
              { 23296, 10, -4 },
              { -31325, 10, -4 },
              { -29723, 10, -4 },
              { -43624, 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 "04331B1B00000002"
              },
              {
                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 { 90118, 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 { 45673, 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 {
                  "10305334 12 18265352633424752203",
                  "10483366 6 18126541476730797061",
                  "10622 236 17843386617486939239",
                  "10928967 22 18343026622413408198",
                  "11135609 201 7925623444806029469",
                  "117089 54 18189634867503383410",
                  "12422481 6 17560527196823200454",
                  "12559416 138 18410290311701313110",
                  "12559416 39 18190997149831712450",
                  "12633257 1 16845021207343437513",
                  "13103583 49 17632301146720223952",
                  "1361 87 18041275564744453207",
                  "14114206 34 17749942263415144852",
                  "14251764 30 18261121789441711722",
                  "14347329 18 8214129751890827652",
                  "14429380 30 18334304179754122858",
                  "14844126 61 18270962323910678801",
                  "15163728 17 11097856251068444200",
                  "16728300 4 18198079160798562483",
                  "18603816 31 18126829517678164092",
                  "19315092 285 17273120522009656203",
                  "20775530 9 18410849966997015456",
                  "21049683 118 14904855923486489635",
                  "21133665 82 17760929545967644388",
                  "23379529 103 18260842474970590672",
                  "312425 83 13840807891310472464",
                  "44880168 125 17631467686884057086",
                  "46194498 28 16951416609693513308",
                  "484985 159 18113621145161069209",
                  "58260988 647 18121489414169775919",
                  "613672 6 18189880080044339737",
                  "6431902 208 18335422344530366602",
                  "7970288 3 18262248840215381411"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 57397, 10, -2 },
                  { 1543, 10, -2 },
                  { 488, 10, -2 },
                  { 261, 10, -2 },
                  { 2191, 10, -2 },
                  { 145, 10, -2 },
                  { -169, 10, -2 },
                  { -1726, 10, -2 },
                  { -72, 10, -2 },
                  { -14, 10, -1 },
                  { 52, 10, -2 },
                  { -585, 10, -2 },
                  { -238, 10, -2 },
                  { -67, 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 { 1186719, 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 { 3298, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              10,
              40,
              74,
              71,
              67,
              37,
              72,
              21,
              73,
              12,
              16,
              27,
              58,
              38,
              55,
              23,
              28,
              14,
              54,
              60,
              30,
              75,
              15,
              50,
              3,
              32,
              57,
              61,
              64,
              41,
              62,
              1,
              9,
              70,
              45,
              24,
              51,
              52,
              20,
              42,
              47,
              25,
              66,
              56,
              44,
              29,
              63,
              49,
              8,
              69,
              53,
              4,
              31,
              11,
              22,
              36,
              19,
              35,
              34,
              5,
              43,
              13,
              68,
              39,
              48,
              7,
              33,
              6,
              17,
              26,
              46,
              59,
              18,
              65
            }
          }
        }
      }
    },
    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 {
          "37",
          "1 -0.33",
          "10 0.37",
          "11 0.27",
          "13 0.1",
          "14 0.06",
          "15 -0.15",
          "16 -0.15",
          "17 0.42",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.12",
          "25 -0.15",
          "26 0.1",
          "27 0.57",
          "28 0.23",
          "29 0.06",
          "3 -0.57",
          "4 -0.81",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.84",
          "50 0.15",
          "51 0.15",
          "52 0.37",
          "6 -0.55",
          "7 0.27",
          "8 0.27",
          "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 { 102, 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 2 acceptor",
          "1 28 hydrophobe",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 6 donor",
          "6 13 15 16 18 19 21 rings",
          "6 20 22 23 24 25 26 rings",
          "6 4 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 6
    }
  }
}