PC-Compounds ::= {
  {
    id {
      id cid 70971129
    },
    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
      },
      element {
        f,
        f,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        14,
        21,
        9,
        6,
        7,
        9,
        8,
        10,
        8,
        12,
        14,
        22,
        23,
        13,
        10,
        11,
        17,
        18,
        15,
        24,
        16,
        25,
        26,
        27,
        16,
        28,
        29,
        19,
        30,
        20,
        31,
        21,
        32,
        21,
        33
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -20385, 10, -4 },
              { 60832, 10, -4 },
              { 413, 10, -3 },
              { -16428, 10, -4 },
              { -1357, 10, -4 },
              { -23097, 10, -4 },
              { -24227, 10, -4 },
              { -15325, 10, -4 },
              { -2522, 10, -4 },
              { 4851, 10, -4 },
              { 1963, 10, -3 },
              { -37094, 10, -4 },
              { -216, 10, -2 },
              { -3035, 10, -3 },
              { -43234, 10, -4 },
              { -35488, 10, -4 },
              { 25948, 10, -4 },
              { 27231, 10, -4 },
              { 39866, 10, -4 },
              { 4115, 10, -3 },
              { 47467, 10, -4 },
              { -17623, 10, -4 },
              { -31789, 10, -4 },
              { -4364, 10, -3 },
              { -15629, 10, -4 },
              { -35944, 10, -4 },
              { -37011, 10, -4 },
              { -54069, 10, -4 },
              { -40235, 10, -4 },
              { 20147, 10, -4 },
              { 22436, 10, -4 },
              { 44789, 10, -4 },
              { 47072, 10, -4 }
            },
            y {
              { -31596, 10, -4 },
              { 1741, 10, -4 },
              { -19707, 10, -4 },
              { -9413, 10, -4 },
              { 13448, 10, -4 },
              { 2701, 10, -4 },
              { -21208, 10, -4 },
              { 13899, 10, -4 },
              { -10068, 10, -4 },
              { 2446, 10, -4 },
              { 2264, 10, -4 },
              { 3845, 10, -4 },
              { 26041, 10, -4 },
              { -27728, 10, -4 },
              { 15982, 10, -4 },
              { 27093, 10, -4 },
              { -6632, 10, -4 },
              { 10982, 10, -4 },
              { -6808, 10, -4 },
              { 10806, 10, -4 },
              { 1911, 10, -4 },
              { -28514, 10, -4 },
              { -18572, 10, -4 },
              { -4423, 10, -4 },
              { 34785, 10, -4 },
              { -36689, 10, -4 },
              { -21201, 10, -4 },
              { 16751, 10, -4 },
              { 36549, 10, -4 },
              { -13441, 10, -4 },
              { 1794, 10, -3 },
              { -13725, 10, -4 },
              { 17586, 10, -4 }
            },
            z {
              { 118, 10, -2 },
              { 2346, 10, -4 },
              { -9146, 10, -4 },
              { -5253, 10, -4 },
              { 1581, 10, -4 },
              { -1954, 10, -4 },
              { -8827, 10, -4 },
              { 1211, 10, -4 },
              { -5542, 10, -4 },
              { -1246, 10, -4 },
              { -294, 10, -4 },
              { -19, 10, -2 },
              { 4344, 10, -4 },
              { 3386, 10, -4 },
              { 124, 10, -3 },
              { 4352, 10, -4 },
              { 8397, 10, -4 },
              { -809, 10, -3 },
              { 9293, 10, -4 },
              { -7195, 10, -4 },
              { 1497, 10, -4 },
              { -13637, 10, -4 },
              { -16299, 10, -4 },
              { -4454, 10, -4 },
              { 6838, 10, -4 },
              { 544, 10, -4 },
              { 9057, 10, -4 },
              { 1197, 10, -4 },
              { 679, 10, -3 },
              { 1457, 10, -3 },
              { -14926, 10, -4 },
              { 16066, 10, -4 },
              { -13269, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043AEEF900000001"
              },
              {
                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 { 595305, 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 { 25402, 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 {
                  "10319926 262 18200573875255900538",
                  "10411042 1 17981321506627668431",
                  "10493431 412 18199476476452015769",
                  "10616163 171 18411419531232071438",
                  "12107183 9 17975687286834102922",
                  "12236239 1 18260265235877447752",
                  "12390115 104 17844542015197840041",
                  "12403814 3 17968093088828199549",
                  "12553582 1 18052815046483515279",
                  "12616971 3 17458062664796184116",
                  "12788726 201 18118701034457121203",
                  "13140716 1 18270403935539274593",
                  "13380535 76 18270679762507137055",
                  "13538477 17 18408037429227743140",
                  "13583140 156 17632850945731535550",
                  "14420673 8 18195528087437195334",
                  "15042514 8 18410860988331372467",
                  "16087824 20 18343298168728327893",
                  "16752209 62 18271795869598803726",
                  "16945 1 18343865507157344837",
                  "19422 9 18188207706084583886",
                  "20510252 161 18200598115033291218",
                  "20602899 9 15482380993848212517",
                  "20681677 155 18410572864576567272",
                  "21033648 29 17489007341380568304",
                  "21524375 3 18270394963326050381",
                  "22182313 1 17916327007286652455",
                  "22224240 67 18271536295662740145",
                  "23402539 116 18272923908394163165",
                  "23557571 272 18201442497324999532",
                  "23558518 356 18044665423374815344",
                  "23559900 14 17988648446304189148",
                  "23598288 3 18268152131098345431",
                  "2748010 2 17983564493210179349",
                  "312423 11 18115598187268950548",
                  "352729 6 18342465845834712149",
                  "4073 2 18335424578462162410",
                  "4214541 1 18411135831715307652",
                  "474 4 17677339445481911316",
                  "5104073 3 18337382834113630848",
                  "559249 180 18410569549020297414",
                  "58051976 100 18409167727434395620",
                  "58807428 26 18121502349977482737",
                  "59755656 215 18199755739546494814",
                  "7097593 13 18116140078876705634",
                  "9709674 26 18272092669034540542",
                  "9981440 41 18342174432224882035"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 40179, 10, -2 },
                  { 955, 10, -2 },
                  { 298, 10, -2 },
                  { 91, 10, -2 },
                  { 1042, 10, -2 },
                  { 126, 10, -2 },
                  { -3, 10, -2 },
                  { -27, 10, -1 },
                  { -93, 10, -2 },
                  { -445, 10, -2 },
                  { -44, 10, -2 },
                  { 22, 10, -2 },
                  { 27, 10, -2 },
                  { -62, 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 { 881574, 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 { 2168, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              7,
              8,
              2,
              3,
              5,
              6,
              4
            }
          }
        }
      }
    },
    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 {
          "29",
          "1 -0.34",
          "10 0.36",
          "11 0.09",
          "12 -0.15",
          "13 -0.15",
          "14 0.34",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 0.19",
          "24 0.15",
          "25 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.48",
          "5 -0.63",
          "6 0.12",
          "7 0.3",
          "8 0.18",
          "9 0.63"
        }
      },
      {
        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 { 3, 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 {
          "5",
          "1 3 acceptor",
          "1 5 acceptor",
          "6 11 17 18 19 20 21 rings",
          "6 4 5 6 8 9 10 rings",
          "6 6 8 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 1
    }
  }
}