PC-Compounds ::= {
  {
    id {
      id cid 54747957
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        32,
        32,
        33
      },
      aid2 {
        29,
        15,
        43,
        17,
        50,
        19,
        20,
        51,
        21,
        24,
        52,
        30,
        57,
        31,
        16,
        27,
        28,
        39,
        31,
        55,
        56,
        14,
        15,
        16,
        34,
        14,
        17,
        18,
        35,
        36,
        37,
        19,
        20,
        21,
        38,
        22,
        26,
        19,
        24,
        23,
        23,
        25,
        29,
        31,
        25,
        30,
        40,
        41,
        42,
        44,
        45,
        46,
        47,
        48,
        49,
        32,
        33,
        33,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 14,
        top 16,
        bottom 15,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 14,
        top 17,
        bottom 18,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 19,
        bottom 12,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 10,
        top 21,
        bottom 12,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 13,
        bottom 22,
        below 26,
        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
        },
        conformers {
          {
            x {
              { -49068, 10, -4 },
              { 20787, 10, -4 },
              { -25388, 10, -4 },
              { 2518, 10, -4 },
              { 25421, 10, -4 },
              { 45025, 10, -4 },
              { -18664, 10, -4 },
              { -45088, 10, -4 },
              { 56889, 10, -4 },
              { 31661, 10, -4 },
              { 387, 10, -2 },
              { 12867, 10, -4 },
              { -1159, 10, -3 },
              { 2069, 10, -4 },
              { 15752, 10, -4 },
              { 25678, 10, -4 },
              { -21586, 10, -4 },
              { -10222, 10, -4 },
              { 2661, 10, -4 },
              { 26105, 10, -4 },
              { 35908, 10, -4 },
              { -34172, 10, -4 },
              { 35211, 10, -4 },
              { -202, 10, -2 },
              { -33298, 10, -4 },
              { -15819, 10, -4 },
              { 46226, 10, -4 },
              { 23799, 10, -4 },
              { -46602, 10, -4 },
              { -45009, 10, -4 },
              { 44784, 10, -4 },
              { -5807, 10, -3 },
              { -57283, 10, -4 },
              { 8845, 10, -4 },
              { -16053, 10, -4 },
              { 911, 10, -4 },
              { 4563, 10, -4 },
              { 2343, 10, -3 },
              { 31523, 10, -4 },
              { -7404, 10, -4 },
              { -23204, 10, -4 },
              { -1249, 10, -3 },
              { 23684, 10, -4 },
              { 52118, 10, -4 },
              { 4959, 10, -3 },
              { 47285, 10, -4 },
              { 30849, 10, -4 },
              { 17756, 10, -4 },
              { 18165, 10, -4 },
              { -30129, 10, -4 },
              { 20751, 10, -4 },
              { -9526, 10, -4 },
              { -67703, 10, -4 },
              { -66327, 10, -4 },
              { 28615, 10, -4 },
              { 44213, 10, -4 },
              { -54116, 10, -4 }
            },
            y {
              { 27312, 10, -4 },
              { -805, 10, -4 },
              { 27795, 10, -4 },
              { -21846, 10, -4 },
              { -26401, 10, -4 },
              { 11364, 10, -4 },
              { -27446, 10, -4 },
              { -28935, 10, -4 },
              { -15596, 10, -4 },
              { 22424, 10, -4 },
              { -26499, 10, -4 },
              { 8179, 10, -4 },
              { 9468, 10, -4 },
              { 16774, 10, -4 },
              { -4374, 10, -4 },
              { 15844, 10, -4 },
              { 14396, 10, -4 },
              { -562, 10, -3 },
              { -11677, 10, -4 },
              { -13068, 10, -4 },
              { 6679, 10, -4 },
              { 5708, 10, -4 },
              { -8125, 10, -4 },
              { -13736, 10, -4 },
              { -7986, 10, -4 },
              { 14539, 10, -4 },
              { 25832, 10, -4 },
              { 34481, 10, -4 },
              { 11088, 10, -4 },
              { -1576, 10, -3 },
              { -16968, 10, -4 },
              { 3177, 10, -4 },
              { -10218, 10, -4 },
              { 4829, 10, -4 },
              { 12118, 10, -4 },
              { 2649, 10, -3 },
              { 18458, 10, -4 },
              { 23662, 10, -4 },
              { 15731, 10, -4 },
              { 21492, 10, -4 },
              { 1804, 10, -3 },
              { 4611, 10, -4 },
              { -8905, 10, -4 },
              { 16636, 10, -4 },
              { 31348, 10, -4 },
              { 32108, 10, -4 },
              { 42122, 10, -4 },
              { 31825, 10, -4 },
              { 38755, 10, -4 },
              { 27541, 10, -4 },
              { -27139, 10, -4 },
              { -29898, 10, -4 },
              { 7235, 10, -4 },
              { -16246, 10, -4 },
              { -27252, 10, -4 },
              { -33204, 10, -4 },
              { -32476, 10, -4 }
            },
            z {
              { -12809, 10, -4 },
              { 21986, 10, -4 },
              { 246, 10, -4 },
              { 19417, 10, -4 },
              { 5792, 10, -4 },
              { -15861, 10, -4 },
              { 3176, 10, -4 },
              { 3568, 10, -4 },
              { -12074, 10, -4 },
              { 9233, 10, -4 },
              { -21208, 10, -4 },
              { 673, 10, -4 },
              { 7804, 10, -4 },
              { 74, 10, -2 },
              { 9071, 10, -4 },
              { -2654, 10, -4 },
              { -3205, 10, -4 },
              { 7798, 10, -4 },
              { 12462, 10, -4 },
              { 216, 10, -3 },
              { -9023, 10, -4 },
              { -3281, 10, -4 },
              { -6522, 10, -4 },
              { 3847, 10, -4 },
              { 67, 10, -4 },
              { -1746, 10, -3 },
              { 7254, 10, -4 },
              { 13758, 10, -4 },
              { -7116, 10, -4 },
              { -5, 10, -3 },
              { -13428, 10, -4 },
              { -7306, 10, -4 },
              { -3714, 10, -4 },
              { -9009, 10, -4 },
              { 17527, 10, -4 },
              { 2531, 10, -4 },
              { 17896, 10, -4 },
              { -10037, 10, -4 },
              { 1704, 10, -3 },
              { -18298, 10, -4 },
              { -24764, 10, -4 },
              { -20663, 10, -4 },
              { 26524, 10, -4 },
              { 686, 10, -3 },
              { 16094, 10, -4 },
              { -1635, 10, -4 },
              { 17212, 10, -4 },
              { 2242, 10, -3 },
              { 5442, 10, -4 },
              { 8735, 10, -4 },
              { 14271, 10, -4 },
              { 5321, 10, -4 },
              { -10301, 10, -4 },
              { -3838, 10, -4 },
              { -22122, 10, -4 },
              { -26464, 10, -4 },
              { 2852, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0343633500000001"
              },
              {
                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 { 1320057, 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 { 86364, 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 {
                  "10369192 42 18052244387496723380",
                  "10498660 4 18114173138573959405",
                  "10670039 82 17458628878138663549",
                  "12670546 177 18334581200364398919",
                  "12788726 201 18056755421754162025",
                  "13140716 1 18115570570465927953",
                  "13224815 77 18261663848832415201",
                  "13402501 40 18264766730733732984",
                  "13617811 41 17895749716794407413",
                  "13944108 23 17036681155612283373",
                  "14068700 675 17609770908623664026",
                  "14659021 117 16830954820304170094",
                  "14790565 3 18049440345436266713",
                  "14910302 57 18334289868501119205",
                  "15183329 4 18334578997114786735",
                  "15219462 58 17131000921642245483",
                  "15324884 4 17474974480813158072",
                  "15664445 248 17969221299127033516",
                  "17349148 13 14692568836443639501",
                  "17909252 39 18202289082882118290",
                  "1813 80 14620797093658685082",
                  "18608769 82 18044104664139409115",
                  "20691752 17 16805315578789749937",
                  "20775438 99 18055891402792939735",
                  "21033650 10 17603588478334277653",
                  "21279426 13 18411415082168069029",
                  "221357 26 18412547595754523365",
                  "22182313 1 18117575130313256274",
                  "22393880 68 18334290933837416645",
                  "23557571 272 18189333648561148577",
                  "23559900 14 18342170055383876649",
                  "23569914 152 17622704442177326621",
                  "3004659 81 18335985289982988534",
                  "350125 39 18187634774178741520",
                  "44802255 64 17474413730274175436",
                  "46194498 28 18272374182760934942",
                  "5104073 3 18260541217664814833",
                  "513532 50 18411410714328396552",
                  "59755656 215 18337952393816114992",
                  "6669772 16 17987795358372325252",
                  "6823239 73 18341041948106229480",
                  "9709674 26 18339361971400413835"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 62408, 10, -2 },
                  { 1202, 10, -2 },
                  { 355, 10, -2 },
                  { 156, 10, -2 },
                  { 494, 10, -2 },
                  { 51, 10, -2 },
                  { 11, 10, -2 },
                  { -78, 10, -2 },
                  { 511, 10, -2 },
                  { -96, 10, -2 },
                  { -29, 10, -2 },
                  { -144, 10, -2 },
                  { -14, 10, -2 },
                  { 26, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1369776, 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 { 3345, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 -0.18",
          "10 -0.96",
          "11 -0.8",
          "13 0.14",
          "15 0.48",
          "16 0.56",
          "17 0.42",
          "18 -0.12",
          "19 0.49",
          "2 -0.68",
          "20 -0.06",
          "21 0.49",
          "22 -0.14",
          "23 0.03",
          "24 0.05",
          "25 0.03",
          "27 0.5",
          "28 0.5",
          "29 0.18",
          "3 -0.68",
          "30 0.08",
          "31 0.62",
          "32 -0.15",
          "33 -0.15",
          "39 0.45",
          "4 -0.57",
          "43 0.4",
          "5 -0.53",
          "50 0.4",
          "51 0.45",
          "52 0.45",
          "53 0.15",
          "54 0.15",
          "55 0.37",
          "56 0.37",
          "57 0.45",
          "6 -0.57",
          "7 -0.53",
          "8 -0.53",
          "9 -0.57"
        }
      },
      {
        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 { 26, 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 {
          "17",
          "1 10 cation",
          "1 10 donor",
          "1 11 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "1 9 acceptor",
          "6 12 13 14 15 18 19 rings",
          "6 12 15 16 20 21 23 rings",
          "6 13 17 18 22 24 25 rings",
          "6 22 25 29 30 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 132
    }
  }
}