PC-Compounds ::= {
  {
    id {
      id cid 56659141
    },
    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,
        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,
        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,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        3,
        4,
        5,
        11,
        7,
        14,
        7,
        9,
        23,
        24,
        52,
        8,
        29,
        10,
        30,
        31,
        10,
        32,
        33,
        34,
        35,
        12,
        13,
        15,
        16,
        17,
        36,
        37,
        38,
        39,
        19,
        20,
        18,
        40,
        18,
        41,
        42,
        25,
        43,
        26,
        44,
        23,
        27,
        28,
        45,
        24,
        25,
        26,
        46,
        47,
        48,
        49,
        50,
        51,
        53,
        54,
        55,
        56,
        57,
        58
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 5,
        bottom 8,
        below 29,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 21602, 10, -4 },
              { -8972, 10, -4 },
              { 1139, 10, -3 },
              { 30714, 10, -4 },
              { 14468, 10, -4 },
              { -38523, 10, -4 },
              { 2991, 10, -4 },
              { 2704, 10, -4 },
              { 23453, 10, -4 },
              { 17446, 10, -4 },
              { 31363, 10, -4 },
              { 25566, 10, -4 },
              { 45236, 10, -4 },
              { -1947, 10, -3 },
              { 11189, 10, -4 },
              { 33643, 10, -4 },
              { 53313, 10, -4 },
              { 47517, 10, -4 },
              { 3744, 10, -4 },
              { 48, 10, -2 },
              { -60921, 10, -4 },
              { -16477, 10, -4 },
              { -52882, 10, -4 },
              { -31265, 10, -4 },
              { -10089, 10, -4 },
              { -9032, 10, -4 },
              { -76034, 10, -4 },
              { -57472, 10, -4 },
              { 5016, 10, -4 },
              { -256, 10, -3 },
              { -2234, 10, -4 },
              { 23289, 10, -4 },
              { 33791, 10, -4 },
              { 19383, 10, -4 },
              { 21634, 10, -4 },
              { 50082, 10, -4 },
              { -28183, 10, -4 },
              { -22232, 10, -4 },
              { -16617, 10, -4 },
              { 29308, 10, -4 },
              { 64116, 10, -4 },
              { 53807, 10, -4 },
              { 8558, 10, -4 },
              { 10455, 10, -4 },
              { -58117, 10, -4 },
              { -55703, 10, -4 },
              { -55741, 10, -4 },
              { -3411, 10, -3 },
              { -34107, 10, -4 },
              { -15777, 10, -4 },
              { -13873, 10, -4 },
              { -35892, 10, -4 },
              { -79487, 10, -4 },
              { -81476, 10, -4 },
              { -787, 10, -2 },
              { -5978, 10, -3 },
              { -6323, 10, -3 },
              { -46888, 10, -4 }
            },
            y {
              { -9305, 10, -4 },
              { -18478, 10, -4 },
              { -2526, 10, -4 },
              { -18628, 10, -4 },
              { -16727, 10, -4 },
              { 9239, 10, -4 },
              { -25917, 10, -4 },
              { -3462, 10, -3 },
              { -22909, 10, -4 },
              { -36626, 10, -4 },
              { 3118, 10, -4 },
              { 14126, 10, -4 },
              { 1683, 10, -4 },
              { -26371, 10, -4 },
              { 15954, 10, -4 },
              { 23702, 10, -4 },
              { 11258, 10, -4 },
              { 22267, 10, -4 },
              { 10636, 10, -4 },
              { 23025, 10, -4 },
              { -1236, 10, -4 },
              { 19466, 10, -4 },
              { 11451, 10, -4 },
              { 21346, 10, -4 },
              { 12393, 10, -4 },
              { 24782, 10, -4 },
              { 1208, 10, -4 },
              { -1231, 10, -3 },
              { -31958, 10, -4 },
              { -44077, 10, -4 },
              { -29434, 10, -4 },
              { -1665, 10, -3 },
              { -23893, 10, -4 },
              { -40004, 10, -4 },
              { -44048, 10, -4 },
              { -6772, 10, -4 },
              { -19929, 10, -4 },
              { -3445, 10, -3 },
              { -30446, 10, -4 },
              { 32354, 10, -4 },
              { 1014, 10, -3 },
              { 2972, 10, -3 },
              { 5163, 10, -4 },
              { 27253, 10, -4 },
              { -4673, 10, -4 },
              { 19349, 10, -4 },
              { 14912, 10, -4 },
              { 24356, 10, -4 },
              { 29684, 10, -4 },
              { 8207, 10, -4 },
              { 30297, 10, -4 },
              { 6537, 10, -4 },
              { 4511, 10, -4 },
              { -7921, 10, -4 },
              { 8934, 10, -4 },
              { -9263, 10, -4 },
              { -21376, 10, -4 },
              { -15046, 10, -4 }
            },
            z {
              { -12489, 10, -4 },
              { -2621, 10, -4 },
              { -20264, 10, -4 },
              { -18875, 10, -4 },
              { 1022, 10, -4 },
              { -717, 10, -4 },
              { -13, 10, -2 },
              { 11182, 10, -4 },
              { 1122, 10, -3 },
              { 14041, 10, -4 },
              { -4558, 10, -4 },
              { 1747, 10, -4 },
              { -4727, 10, -4 },
              { -8063, 10, -4 },
              { 2107, 10, -4 },
              { 7882, 10, -4 },
              { 141, 10, -3 },
              { 7715, 10, -4 },
              { 12636, 10, -4 },
              { -8079, 10, -4 },
              { -3461, 10, -4 },
              { 2796, 10, -4 },
              { -13, 10, -3 },
              { 3166, 10, -4 },
              { 12981, 10, -4 },
              { -7735, 10, -4 },
              { -3419, 10, -4 },
              { 6533, 10, -4 },
              { -10247, 10, -4 },
              { 9582, 10, -4 },
              { 19494, 10, -4 },
              { 20204, 10, -4 },
              { 7813, 10, -4 },
              { 24259, 10, -4 },
              { 7137, 10, -4 },
              { -9515, 10, -4 },
              { -9481, 10, -4 },
              { -1229, 10, -4 },
              { -17812, 10, -4 },
              { 12846, 10, -4 },
              { 1288, 10, -4 },
              { 12493, 10, -4 },
              { 20703, 10, -4 },
              { -16351, 10, -4 },
              { -13505, 10, -4 },
              { -7208, 10, -4 },
              { 9888, 10, -4 },
              { 13336, 10, -4 },
              { -3386, 10, -4 },
              { 21243, 10, -4 },
              { -1575, 10, -3 },
              { -10193, 10, -4 },
              { 6436, 10, -4 },
              { -6057, 10, -4 },
              { -10705, 10, -4 },
              { 16801, 10, -4 },
              { 4365, 10, -4 },
              { 6106, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03608CC500000001"
              },
              {
                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 { 638473, 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 { 45688, 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 {
                  "10006869 2 18411129208886468695",
                  "10319688 67 18198881769631487600",
                  "108634 29 18340219568995736503",
                  "1100329 8 18266177425299847789",
                  "11578080 2 14636290441150432644",
                  "12156800 1 17911485969327211482",
                  "12293681 4 17761486294157420002",
                  "12838862 33 18339623629910139405",
                  "13402501 40 18340488962777627833",
                  "1361 2 18334858363199810057",
                  "14787075 74 18131630105857397545",
                  "16728300 4 17317010617394557328",
                  "17093844 170 18338518650271738737",
                  "17134984 74 18336256921459191479",
                  "17138139 8 17915723466055751943",
                  "20567600 347 18187083931790842930",
                  "21197605 99 18199471154617985015",
                  "21304304 249 18334008368455964666",
                  "21344244 181 17774735202981621302",
                  "22224240 67 18341043116380239920",
                  "22393880 68 18194690263180142605",
                  "22956985 138 17899684666709183634",
                  "23516275 137 17273724051236727063",
                  "239999 70 18201442445458545948",
                  "25222932 49 18412538847465525439",
                  "3052486 1 18262521523457054306",
                  "338550 245 18263647436470488125",
                  "404807 78 17677912295403528627",
                  "4073 2 18409173216798648185",
                  "4340502 62 18343579659376782808",
                  "463206 1 18269836570665129007",
                  "469060 322 17677039252857948431",
                  "59755656 215 18272940427149288620"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 55251, 10, -2 },
                  { 1216, 10, -2 },
                  { 414, 10, -2 },
                  { 133, 10, -2 },
                  { 2223, 10, -2 },
                  { 318, 10, -2 },
                  { -22, 10, -2 },
                  { -373, 10, -2 },
                  { -36, 10, -2 },
                  { -185, 10, -2 },
                  { 104, 10, -2 },
                  { -81, 10, -2 },
                  { 51, 10, -2 },
                  { 29, 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 { 1146277, 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 { 317, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              15,
              48,
              94,
              60,
              63,
              22,
              42,
              71,
              93,
              112,
              105,
              68,
              64,
              104,
              44,
              81,
              37,
              50,
              9,
              58,
              101,
              89,
              57,
              95,
              76,
              46,
              2,
              79,
              19,
              38,
              77,
              74,
              12,
              92,
              69,
              4,
              70,
              111,
              30,
              87,
              21,
              108,
              24,
              91,
              54,
              80,
              100,
              56,
              13,
              113,
              3,
              73,
              10,
              5,
              82,
              49,
              11,
              102,
              35,
              41,
              109,
              53,
              107,
              31,
              20,
              90,
              67,
              103,
              88,
              114,
              26,
              33,
              51,
              52,
              99,
              7,
              29,
              28,
              43,
              78,
              83,
              8,
              106,
              86,
              27,
              98,
              23,
              55,
              25,
              97,
              59,
              18,
              45,
              75,
              85,
              39,
              96,
              110,
              61,
              32,
              65,
              66,
              72,
              36,
              40,
              34,
              84,
              47,
              16,
              14,
              17,
              62,
              6
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 1.45",
          "11 -0.01",
          "13 -0.15",
          "14 0.28",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.56",
          "20 -0.15",
          "22 -0.14",
          "23 0.27",
          "24 0.41",
          "25 -0.15",
          "26 -0.15",
          "3 -0.65",
          "36 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.85",
          "50 0.15",
          "51 0.15",
          "52 0.36",
          "6 -0.9",
          "7 0.64",
          "9 0.36"
        }
      },
      {
        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 { 9, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 cation",
          "1 6 donor",
          "3 21 27 28 hydrophobe",
          "5 5 7 8 9 10 rings",
          "6 11 12 13 16 17 18 rings",
          "6 15 19 20 22 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}