PC-Compounds ::= {
  {
    id {
      id cid 57696510
    },
    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 {
        cl,
        cl,
        p,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        5,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17
      },
      aid2 {
        14,
        18,
        4,
        5,
        6,
        8,
        7,
        10,
        9,
        11,
        19,
        12,
        13,
        20,
        10,
        21,
        22,
        23,
        24,
        14,
        15,
        25,
        26,
        27,
        28,
        29,
        30,
        16,
        17,
        31,
        18,
        32,
        18,
        33
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 6,
        below 8,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 9,
        bottom 11,
        below 19,
        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
        },
        conformers {
          {
            x {
              { -16183, 10, -4 },
              { -56418, 10, -4 },
              { 25573, 10, -4 },
              { 9514, 10, -4 },
              { 27714, 10, -4 },
              { 31763, 10, -4 },
              { 2109, 10, -4 },
              { 31925, 10, -4 },
              { 5332, 10, -4 },
              { 20247, 10, -4 },
              { -12636, 10, -4 },
              { 46947, 10, -4 },
              { 2854, 10, -3 },
              { -21546, 10, -4 },
              { -17268, 10, -4 },
              { -35086, 10, -4 },
              { -30807, 10, -4 },
              { -39718, 10, -4 },
              { 5314, 10, -4 },
              { 27271, 10, -4 },
              { -351, 10, -4 },
              { 2447, 10, -4 },
              { 22345, 10, -4 },
              { 23643, 10, -4 },
              { 50863, 10, -4 },
              { 49301, 10, -4 },
              { 52253, 10, -4 },
              { 32285, 10, -4 },
              { 17707, 10, -4 },
              { 32906, 10, -4 },
              { -106, 10, -2 },
              { -4205, 10, -3 },
              { -34281, 10, -4 }
            },
            y {
              { 27149, 10, -4 },
              { -8541, 10, -4 },
              { -7939, 10, -4 },
              { -7841, 10, -4 },
              { -995, 10, -4 },
              { -21569, 10, -4 },
              { 3866, 10, -4 },
              { 3712, 10, -4 },
              { 8053, 10, -4 },
              { 10651, 10, -4 },
              { 1062, 10, -4 },
              { 5528, 10, -4 },
              { -649, 10, -4 },
              { 11031, 10, -4 },
              { -11872, 10, -4 },
              { 8064, 10, -4 },
              { -1484, 10, -3 },
              { -487, 10, -3 },
              { 11619, 10, -4 },
              { 1349, 10, -3 },
              { 16972, 10, -4 },
              { -61, 10, -4 },
              { 13147, 10, -4 },
              { 19034, 10, -4 },
              { 12865, 10, -4 },
              { 9011, 10, -4 },
              { -3924, 10, -4 },
              { 6556, 10, -4 },
              { -1501, 10, -4 },
              { -10435, 10, -4 },
              { -19808, 10, -4 },
              { 15827, 10, -4 },
              { -24954, 10, -4 }
            },
            z {
              { 5947, 10, -4 },
              { 3949, 10, -4 },
              { -1438, 10, -4 },
              { 511, 10, -4 },
              { -15894, 10, -4 },
              { -251, 10, -4 },
              { -2929, 10, -4 },
              { 10454, 10, -4 },
              { -17337, 10, -4 },
              { -19155, 10, -4 },
              { -1107, 10, -4 },
              { 876, 10, -3 },
              { 24645, 10, -4 },
              { 2872, 10, -4 },
              { -3524, 10, -4 },
              { 4434, 10, -4 },
              { -1959, 10, -4 },
              { 202, 10, -3 },
              { 4079, 10, -4 },
              { 8863, 10, -4 },
              { -20197, 10, -4 },
              { -24149, 10, -4 },
              { -29601, 10, -4 },
              { -13001, 10, -4 },
              { 15879, 10, -4 },
              { -1346, 10, -4 },
              { 10303, 10, -4 },
              { 31987, 10, -4 },
              { 25957, 10, -4 },
              { 26896, 10, -4 },
              { -6783, 10, -4 },
              { 7535, 10, -4 },
              { -3907, 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 "037060FE00000001"
              },
              {
                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 { 295416, 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 { 20297, 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 {
                  "10366900 7 17988349459996765346",
                  "11132069 177 18273501178269182653",
                  "11578080 2 17823672300586103341",
                  "11796584 16 17603866737139879315",
                  "12236239 1 18040152933238605425",
                  "12507560 40 18201716215485226494",
                  "12553582 1 18341061825642363935",
                  "12596599 1 17458360623092577194",
                  "12633257 1 17916567847693657730",
                  "13083527 12 16982062288220104199",
                  "13296909 8 18338508656041382293",
                  "13533116 47 18201438026328010527",
                  "13581323 91 18412263921881099159",
                  "13583140 156 17773862130371321108",
                  "13675066 3 18409167701791185635",
                  "13705890 14 12901549027126953558",
                  "14178342 30 18189893115211677184",
                  "14252887 29 17894346657951747602",
                  "14289901 80 18343578547159068826",
                  "14341114 176 18272931626940523712",
                  "15219456 202 16988849366759569245",
                  "15342168 16 15123221186828719545",
                  "16752209 62 18409736123601332061",
                  "17804303 29 18127417743725326558",
                  "1813 80 17531247215007497558",
                  "18222031 100 17676487224832176098",
                  "19049666 15 17487064357635622748",
                  "192875 21 17530965791148615341",
                  "19784866 240 16732974293519200506",
                  "200 152 16370717136843347187",
                  "20361792 2 17022901220597285798",
                  "20510252 161 18202003179646608097",
                  "20559304 39 18336273396104289756",
                  "20626108 58 17678164104544804707",
                  "20645477 70 15646770098182263482",
                  "20671657 53 16877935040581118485",
                  "21486144 27 16056881346683446821",
                  "21501925 9 18040715874369970645",
                  "22854114 111 12391511953621005263",
                  "231179 274 16415478268485393592",
                  "23366157 5 17830454247958148957",
                  "23402539 116 18059848481291094159",
                  "23557571 272 18059861657618145089",
                  "23559900 14 18272654493859205556",
                  "23598291 2 17750251226250829797",
                  "3009799 131 18271507768484113437",
                  "31174 14 16486982760471058692",
                  "33382 64 16443925980449938657",
                  "474 4 17315936625782309660",
                  "495365 180 14996565148079894580",
                  "5104073 3 18270966735021148091",
                  "5374978 207 18411982481348594449",
                  "6049 1 17417541206714342060",
                  "77492 1 18041007245231036117",
                  "81228 2 18129123163928069145",
                  "8272917 22 14189311356224631837",
                  "90316 7 18340215098494086945"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36041, 10, -2 },
                  { 918, 10, -2 },
                  { 183, 10, -2 },
                  { 161, 10, -2 },
                  { 423, 10, -2 },
                  { 58, 10, -2 },
                  { 0, 10, 0 },
                  { -23, 10, -1 },
                  { -294, 10, -2 },
                  { 69, 10, -2 },
                  { -9, 10, -2 },
                  { -208, 10, -2 },
                  { 36, 10, -2 },
                  { -28, 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 { 714607, 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 { 2165, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              32,
              33,
              46,
              44,
              47,
              22,
              39,
              31,
              14,
              25,
              21,
              30,
              45,
              23,
              26,
              35,
              27,
              49,
              20,
              34,
              7,
              19,
              40,
              43,
              48,
              29,
              9,
              36,
              15,
              28,
              24,
              4,
              8,
              37,
              16,
              38,
              18,
              41,
              2,
              3,
              13,
              42,
              10,
              17,
              5,
              6,
              12,
              11
            }
          }
        }
      }
    },
    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 {
          "17",
          "1 -0.18",
          "10 0.28",
          "11 -0.14",
          "14 0.18",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.18",
          "2 -0.18",
          "3 1.24",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.55",
          "5 -0.55",
          "6 -0.7",
          "7 0.42"
        }
      },
      {
        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 {
          "4",
          "1 6 acceptor",
          "3 8 12 13 hydrophobe",
          "6 11 14 15 16 17 18 rings",
          "6 3 4 5 7 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}