PC-Compounds ::= {
  {
    id {
      id cid 56757064
    },
    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 {
        f,
        o,
        o,
        n,
        n,
        n,
        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,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        23,
        11,
        19,
        7,
        11,
        29,
        9,
        22,
        15,
        19,
        36,
        8,
        9,
        26,
        13,
        27,
        28,
        14,
        11,
        12,
        17,
        15,
        18,
        30,
        31,
        32,
        16,
        33,
        20,
        21,
        25,
        19,
        34,
        23,
        35,
        24,
        37,
        22,
        38,
        39,
        24,
        40,
        41,
        42,
        43
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 8,
        bottom 9,
        below 26,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 7576, 10, -4 },
              { 5212, 10, -4 },
              { 49571, 10, -4 },
              { -4766, 10, -4 },
              { -28409, 10, -4 },
              { 43981, 10, -4 },
              { -18431, 10, -4 },
              { -21597, 10, -4 },
              { -28073, 10, -4 },
              { 18703, 10, -4 },
              { 5835, 10, -4 },
              { 2184, 10, -3 },
              { -35592, 10, -4 },
              { -3591, 10, -3 },
              { 34606, 10, -4 },
              { -44655, 10, -4 },
              { 27857, 10, -4 },
              { 1277, 10, -3 },
              { 41402, 10, -4 },
              { 38244, 10, -4 },
              { -45288, 10, -4 },
              { -37031, 10, -4 },
              { 16384, 10, -4 },
              { 29093, 10, -4 },
              { -53321, 10, -4 },
              { -19387, 10, -4 },
              { -20498, 10, -4 },
              { -14308, 10, -4 },
              { -2931, 10, -4 },
              { -4335, 10, -3 },
              { -3704, 10, -3 },
              { -37078, 10, -4 },
              { -35275, 10, -4 },
              { 25844, 10, -4 },
              { 2808, 10, -4 },
              { 53134, 10, -4 },
              { 48143, 10, -4 },
              { -5198, 10, -3 },
              { -37138, 10, -4 },
              { 31852, 10, -4 },
              { -47952, 10, -4 },
              { -56342, 10, -4 },
              { -62506, 10, -4 }
            },
            y {
              { 37976, 10, -4 },
              { -2186, 10, -3 },
              { -24163, 10, -4 },
              { -11275, 10, -4 },
              { -1994, 10, -4 },
              { -1894, 10, -4 },
              { -15228, 10, -4 },
              { -28864, 10, -4 },
              { -4498, 10, -4 },
              { -9678, 10, -4 },
              { -14958, 10, -4 },
              { 461, 10, -3 },
              { -33815, 10, -4 },
              { 2092, 10, -4 },
              { 8142, 10, -4 },
              { 1188, 10, -3 },
              { -19029, 10, -4 },
              { 14888, 10, -4 },
              { -15359, 10, -4 },
              { 21535, 10, -4 },
              { 14738, 10, -4 },
              { 7584, 10, -4 },
              { 28288, 10, -4 },
              { 31606, 10, -4 },
              { 19276, 10, -4 },
              { -16416, 10, -4 },
              { -28404, 10, -4 },
              { -36283, 10, -4 },
              { -591, 10, -3 },
              { -27447, 10, -4 },
              { -43923, 10, -4 },
              { -34197, 10, -4 },
              { -257, 10, -4 },
              { -29653, 10, -4 },
              { 12768, 10, -4 },
              { 981, 10, -4 },
              { 24203, 10, -4 },
              { 22318, 10, -4 },
              { 9435, 10, -4 },
              { 42025, 10, -4 },
              { 27931, 10, -4 },
              { 12837, 10, -4 },
              { 22791, 10, -4 }
            },
            z {
              { -614, 10, -3 },
              { -18567, 10, -4 },
              { 6818, 10, -4 },
              { -344, 10, -4 },
              { 15003, 10, -4 },
              { 5545, 10, -4 },
              { -2917, 10, -4 },
              { 346, 10, -3 },
              { 1722, 10, -4 },
              { -3691, 10, -4 },
              { -8419, 10, -4 },
              { -2122, 10, -4 },
              { 19, 10, -4 },
              { -7615, 10, -4 },
              { 2532, 10, -4 },
              { -3024, 10, -4 },
              { -736, 10, -4 },
              { -502, 10, -3 },
              { 4196, 10, -4 },
              { 4256, 10, -4 },
              { 10569, 10, -4 },
              { 19091, 10, -4 },
              { -3304, 10, -4 },
              { 1324, 10, -4 },
              { -12635, 10, -4 },
              { -13792, 10, -4 },
              { 14369, 10, -4 },
              { -38, 10, -4 },
              { 8095, 10, -4 },
              { 4374, 10, -4 },
              { 397, 10, -3 },
              { -10819, 10, -4 },
              { -18191, 10, -4 },
              { -1749, 10, -4 },
              { -8799, 10, -4 },
              { 8891, 10, -4 },
              { 7862, 10, -4 },
              { 14493, 10, -4 },
              { 29781, 10, -4 },
              { 2638, 10, -4 },
              { -16645, 10, -4 },
              { -20965, 10, -4 },
              { -7811, 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 "03620B4800000001"
              },
              {
                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 { 620074, 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 { 45696, 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 {
                  "10670039 82 17833006196733793460",
                  "10688039 33 17968941860128163012",
                  "11405975 8 18409730668423660874",
                  "11545043 162 17168157706375461249",
                  "11725454 13 17459174198227293535",
                  "12107183 9 18339079264016470914",
                  "12166972 35 18201432571634525185",
                  "12403259 118 18270107032876688218",
                  "12403260 363 18342170107393229623",
                  "12507557 5 18411699881027317635",
                  "12633257 1 18409450249924196839",
                  "12645989 146 18197210347941824079",
                  "12788726 201 17972606485724456122",
                  "13140716 1 18412267250349190034",
                  "13402501 40 18116425943489711373",
                  "13583140 156 18041006116008396987",
                  "14251764 38 18341612663476592135",
                  "14466204 15 17975690593753308905",
                  "14790565 3 17830458637478490500",
                  "15042514 8 17760921850082653658",
                  "1601671 61 18341621417031300756",
                  "17349148 13 18131068216939824203",
                  "17492 89 18266177408136355178",
                  "17980427 23 17704069556056493648",
                  "20681677 76 18335980986257089247",
                  "20715895 44 18198343957926580689",
                  "20739085 24 18409171013374449332",
                  "21033648 144 18410846690047920317",
                  "21033648 29 17530952558765755757",
                  "21033650 10 15769235863546944763",
                  "21065198 57 18408882970670485170",
                  "21298829 104 18129380393793795201",
                  "21860390 5 18201724998508919724",
                  "22393880 68 18269849772957098140",
                  "22749437 52 18272939357602347801",
                  "23227448 37 18411699920135528663",
                  "23558518 356 18189903191580214547",
                  "23559900 14 18201443528218091950",
                  "350125 39 18268155447002917051",
                  "4409770 3 17827346684046411878",
                  "474 4 18272089353683687055",
                  "5081480 168 17342137811577533892",
                  "5104073 3 18410291440860182154",
                  "6328613 192 18411145736374077052",
                  "7097593 13 18335703896526403202"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48053, 10, -2 },
                  { 107, 10, -1 },
                  { 415, 10, -2 },
                  { 119, 10, -2 },
                  { 333, 10, -2 },
                  { 51, 10, -2 },
                  { -13, 10, -2 },
                  { 197, 10, -2 },
                  { -166, 10, -2 },
                  { -9, 10, -1 },
                  { 46, 10, -2 },
                  { 116, 10, -2 },
                  { 8, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1039979, 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 { 2633, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              96,
              87,
              68,
              83,
              38,
              67,
              114,
              121,
              21,
              130,
              122,
              115,
              3,
              89,
              110,
              76,
              101,
              126,
              81,
              50,
              2,
              75,
              10,
              74,
              24,
              100,
              65,
              104,
              58,
              102,
              77,
              11,
              36,
              119,
              28,
              128,
              61,
              42,
              107,
              12,
              25,
              13,
              86,
              48,
              117,
              18,
              15,
              109,
              120,
              105,
              5,
              30,
              45,
              27,
              29,
              88,
              46,
              40,
              129,
              124,
              19,
              43,
              72,
              39,
              111,
              44,
              93,
              113,
              82,
              51,
              33,
              9,
              47,
              62,
              91,
              112,
              116,
              4,
              127,
              16,
              41,
              17,
              118,
              80,
              37,
              90,
              8,
              123,
              125,
              69,
              52,
              66,
              14,
              84,
              79,
              53,
              49,
              94,
              6,
              92,
              78,
              56,
              99,
              22,
              59,
              103,
              63,
              31,
              106,
              70,
              20,
              57,
              32,
              7,
              97,
              71,
              54,
              73,
              95,
              85,
              98,
              55,
              23,
              60,
              108,
              64,
              34,
              26,
              35
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.19",
          "10 -0.01",
          "11 0.62",
          "12 0.03",
          "14 -0.15",
          "15 0.12",
          "16 -0.14",
          "17 -0.14",
          "18 -0.15",
          "19 0.62",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.16",
          "23 0.19",
          "24 -0.15",
          "25 0.14",
          "29 0.37",
          "3 -0.57",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.37",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.73",
          "40 0.15",
          "5 -0.62",
          "6 -0.55",
          "7 0.44",
          "9 0.17"
        }
      },
      {
        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 { 5, 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 13 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 donor",
          "6 12 15 18 20 23 24 rings",
          "6 5 9 14 16 21 22 rings",
          "6 6 10 12 15 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}