PC-Compounds ::= {
  {
    id {
      id cid 4149585
    },
    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 {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        7,
        8,
        9,
        7,
        8,
        10,
        7,
        9,
        11,
        8,
        9,
        12,
        13,
        24,
        25,
        14,
        26,
        27,
        15,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        16,
        17,
        18,
        35,
        36,
        37,
        38,
        19,
        20,
        21,
        39,
        22,
        40,
        23,
        41,
        23,
        42,
        43
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 12,
        lbottom 17,
        right 16,
        rtop 18,
        rbottom 35,
        parity any,
        type planar
      }
    },
    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 {
              { 44918, 10, -4 },
              { 27029, 10, -4 },
              { -4296, 10, -4 },
              { 34565, 10, -4 },
              { 18478, 10, -4 },
              { 10917, 10, -4 },
              { 32244, 10, -4 },
              { 24751, 10, -4 },
              { 744, 10, -3 },
              { 48565, 10, -4 },
              { 15622, 10, -4 },
              { 94, 10, -3 },
              { 52737, 10, -4 },
              { 1344, 10, -3 },
              { -13329, 10, -4 },
              { -18379, 10, -4 },
              { -21555, 10, -4 },
              { -32421, 10, -4 },
              { -36898, 10, -4 },
              { -41063, 10, -4 },
              { -50258, 10, -4 },
              { -54423, 10, -4 },
              { -59022, 10, -4 },
              { 4949, 10, -3 },
              { 55488, 10, -4 },
              { 23231, 10, -4 },
              { 6394, 10, -4 },
              { 313, 10, -3 },
              { 52026, 10, -4 },
              { 4641, 10, -3 },
              { 63088, 10, -4 },
              { 5059, 10, -4 },
              { 22222, 10, -4 },
              { 11113, 10, -4 },
              { -12998, 10, -4 },
              { -3206, 10, -3 },
              { -2128, 10, -3 },
              { -17494, 10, -4 },
              { -30208, 10, -4 },
              { -37614, 10, -4 },
              { -53841, 10, -4 },
              { -61248, 10, -4 },
              { -69425, 10, -4 }
            },
            y {
              { 21031, 10, -4 },
              { -26593, 10, -4 },
              { 8129, 10, -4 },
              { -4479, 10, -4 },
              { 13351, 10, -4 },
              { -9633, 10, -4 },
              { 9598, 10, -4 },
              { -1456, 10, -3 },
              { 4629, 10, -4 },
              { -8799, 10, -4 },
              { 27715, 10, -4 },
              { -1862, 10, -3 },
              { -9178, 10, -4 },
              { 34426, 10, -4 },
              { -15844, 10, -4 },
              { -504, 10, -3 },
              { -25202, 10, -4 },
              { -801, 10, -4 },
              { 7855, 10, -4 },
              { -5519, 10, -4 },
              { 11863, 10, -4 },
              { -151, 10, -3 },
              { 7181, 10, -4 },
              { -18963, 10, -4 },
              { -2814, 10, -4 },
              { 32917, 10, -4 },
              { 28781, 10, -4 },
              { -29245, 10, -4 },
              { 632, 10, -4 },
              { -16057, 10, -4 },
              { -12627, 10, -4 },
              { 29836, 10, -4 },
              { 33726, 10, -4 },
              { 45028, 10, -4 },
              { -611, 10, -4 },
              { -2228, 10, -3 },
              { -35321, 10, -4 },
              { -25584, 10, -4 },
              { 11573, 10, -4 },
              { -12298, 10, -4 },
              { 18624, 10, -4 },
              { -5157, 10, -4 },
              { 103, 10, -2 }
            },
            z {
              { -2268, 10, -4 },
              { 53, 10, -3 },
              { -4979, 10, -4 },
              { -819, 10, -4 },
              { -3696, 10, -4 },
              { -2186, 10, -4 },
              { -2259, 10, -4 },
              { -693, 10, -4 },
              { -3757, 10, -4 },
              { 672, 10, -4 },
              { -5256, 10, -4 },
              { -2113, 10, -4 },
              { 15228, 10, -4 },
              { 8147, 10, -4 },
              { -3442, 10, -4 },
              { 2871, 10, -4 },
              { -11946, 10, -4 },
              { 2764, 10, -4 },
              { -7129, 10, -4 },
              { 12555, 10, -4 },
              { -7233, 10, -4 },
              { 12451, 10, -4 },
              { 2557, 10, -4 },
              { -336, 10, -3 },
              { -5299, 10, -4 },
              { -11124, 10, -4 },
              { -11097, 10, -4 },
              { -1193, 10, -4 },
              { 2001, 10, -3 },
              { 2094, 10, -3 },
              { 16112, 10, -4 },
              { 13505, 10, -4 },
              { 14626, 10, -4 },
              { 6739, 10, -4 },
              { 11333, 10, -4 },
              { -12747, 10, -4 },
              { -7758, 10, -4 },
              { -22113, 10, -4 },
              { -14844, 10, -4 },
              { 20321, 10, -4 },
              { -14941, 10, -4 },
              { 20072, 10, -4 },
              { 2475, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "003F515100000002"
              },
              {
                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 { 1067478, 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 { 30447, 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 {
                  "10411042 1 17977950073101089774",
                  "10688039 33 17895195459010878028",
                  "1100329 8 18411980295136543634",
                  "11045977 3 18040161725385086659",
                  "11089746 13 17418367000308238482",
                  "11545043 162 17313111856404568657",
                  "11578080 2 17344614066461222762",
                  "11646440 116 18271810098751349392",
                  "12236239 1 17561080276857222959",
                  "12507557 5 18411140212861193387",
                  "12507560 40 18186525414734190037",
                  "12553582 1 18410569570537293150",
                  "12633257 1 18411976983563628294",
                  "12788726 201 18336550400721717344",
                  "13140716 1 18339642376935633626",
                  "13402501 40 18188485779648143845",
                  "13583140 156 18259708895905328979",
                  "13675066 3 18113622300206714687",
                  "14341114 176 18113627797933782129",
                  "14466204 15 18264203621739784809",
                  "14790565 3 17830459741147851124",
                  "14955137 171 18339654373001233554",
                  "15081414 286 18342464686129998246",
                  "15196674 1 18409730702724967478",
                  "15475509 35 16805316682875687018",
                  "1601671 61 18413108368528784182",
                  "17349148 13 17560809826897959233",
                  "17980427 23 17774425196499875660",
                  "18785283 64 18188495794915655452",
                  "21033648 29 17916284070820003537",
                  "21033650 10 15481855431432336211",
                  "21267235 1 18336835191260283790",
                  "21421861 104 18040981961407580384",
                  "22182313 1 18194678160041378462",
                  "23227448 37 18340770446344572255",
                  "23402539 116 17846492617649693613",
                  "23503953 91 18343294894861104042",
                  "23558518 356 17974004247600853507",
                  "23559900 14 17774735259174735764",
                  "25147074 1 18270110352759833663",
                  "33382 64 15574987318069947314",
                  "335352 9 18410855456445352134",
                  "34934 24 18412542132825219662",
                  "350125 39 18335139774442568740",
                  "5104073 3 18337949112165728450",
                  "653340 110 18055631712032993520",
                  "69474 34 18412252935613446368",
                  "7832392 63 18341328984976138286",
                  "8509985 295 18410011043978180488",
                  "9971528 1 17989212499425934414",
                  "9981440 41 17403445768373339896"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 45548, 10, -2 },
                  { 1214, 10, -2 },
                  { 3, 10, 0 },
                  { 105, 10, -2 },
                  { 684, 10, -2 },
                  { 116, 10, -2 },
                  { -23, 10, -2 },
                  { 16, 10, -1 },
                  { -307, 10, -2 },
                  { -253, 10, -2 },
                  { 25, 10, -2 },
                  { 4, 10, -1 },
                  { -11, 10, -2 },
                  { -41, 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 { 95083, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2612, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              2,
              1
            }
          }
        }
      }
    },
    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 {
          "28",
          "1 -0.38",
          "10 0.3",
          "11 0.3",
          "12 -0.15",
          "15 -0.14",
          "16 -0.18",
          "17 0.14",
          "18 0.03",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "28 0.15",
          "3 -0.57",
          "35 0.15",
          "39 0.15",
          "4 -0.42",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.42",
          "6 0.03",
          "7 0.5",
          "8 0.62",
          "9 0.62"
        }
      },
      {
        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 { 44, 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 {
          "6",
          "1 1 acceptor",
          "1 17 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 18 19 20 21 22 23 rings",
          "6 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}