PC-Compounds ::= {
  {
    id {
      id cid 53383328
    },
    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,
        58,
        59,
        60,
        61
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        34
      },
      aid2 {
        15,
        18,
        28,
        33,
        27,
        34,
        8,
        15,
        46,
        14,
        17,
        18,
        19,
        22,
        9,
        10,
        35,
        11,
        36,
        37,
        12,
        38,
        39,
        13,
        40,
        41,
        13,
        42,
        43,
        44,
        45,
        15,
        16,
        47,
        20,
        21,
        19,
        23,
        22,
        26,
        24,
        48,
        25,
        49,
        28,
        29,
        50,
        27,
        51,
        27,
        52,
        30,
        53,
        31,
        30,
        54,
        55,
        32,
        56,
        33,
        57,
        58,
        59,
        60,
        61
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 6,
        top 15,
        bottom 16,
        below 47,
        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,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { -1118, 10, -3 },
              { 17707, 10, -4 },
              { 41929, 10, -4 },
              { 9078, 10, -4 },
              { -29382, 10, -4 },
              { 4168, 10, -4 },
              { 26169, 10, -4 },
              { -39695, 10, -4 },
              { -44473, 10, -4 },
              { -51386, 10, -4 },
              { -52811, 10, -4 },
              { -59713, 10, -4 },
              { -64445, 10, -4 },
              { -7222, 10, -4 },
              { -15881, 10, -4 },
              { -2866, 10, -4 },
              { 2944, 10, -4 },
              { 15972, 10, -4 },
              { 13983, 10, -4 },
              { 5383, 10, -4 },
              { -7101, 10, -4 },
              { 2748, 10, -3 },
              { -8905, 10, -4 },
              { 9399, 10, -4 },
              { -3085, 10, -4 },
              { 13042, 10, -4 },
              { 5165, 10, -4 },
              { 40685, 10, -4 },
              { -9729, 10, -4 },
              { 1243, 10, -4 },
              { 52604, 10, -4 },
              { 61759, 10, -4 },
              { 54782, 10, -4 },
              { 4381, 10, -4 },
              { -35224, 10, -4 },
              { -50578, 10, -4 },
              { -35935, 10, -4 },
              { -47693, 10, -4 },
              { -5789, 10, -3 },
              { -46446, 10, -4 },
              { -56661, 10, -4 },
              { -53875, 10, -4 },
              { -68403, 10, -4 },
              { -71599, 10, -4 },
              { -69782, 10, -4 },
              { -32258, 10, -4 },
              { -13023, 10, -4 },
              { 8697, 10, -4 },
              { -1349, 10, -3 },
              { -17894, 10, -4 },
              { 15812, 10, -4 },
              { -673, 10, -3 },
              { 21586, 10, -4 },
              { -1897, 10, -3 },
              { 628, 10, -4 },
              { 54527, 10, -4 },
              { 72142, 10, -4 },
              { 57381, 10, -4 },
              { -6532, 10, -4 },
              { 814, 10, -3 },
              { 8456, 10, -4 }
            },
            y {
              { 2298, 10, -4 },
              { -8045, 10, -4 },
              { -4408, 10, -4 },
              { -55091, 10, -4 },
              { -1369, 10, -4 },
              { 7646, 10, -4 },
              { 25168, 10, -4 },
              { -761, 10, -4 },
              { 13641, 10, -4 },
              { -10032, 10, -4 },
              { 18838, 10, -4 },
              { -4796, 10, -4 },
              { 9507, 10, -4 },
              { -1387, 10, -4 },
              { 224, 10, -4 },
              { -15717, 10, -4 },
              { 21123, 10, -4 },
              { 305, 10, -3 },
              { 29594, 10, -4 },
              { -19079, 10, -4 },
              { -25588, 10, -4 },
              { 12884, 10, -4 },
              { 26215, 10, -4 },
              { -3231, 10, -3 },
              { -38819, 10, -4 },
              { 42987, 10, -4 },
              { -4218, 10, -3 },
              { 8478, 10, -4 },
              { 39564, 10, -4 },
              { 47962, 10, -4 },
              { 1519, 10, -3 },
              { 5827, 10, -4 },
              { -5941, 10, -4 },
              { -64673, 10, -4 },
              { -4288, 10, -4 },
              { 14045, 10, -4 },
              { 20331, 10, -4 },
              { -20081, 10, -4 },
              { -11028, 10, -4 },
              { 19941, 10, -4 },
              { 28817, 10, -4 },
              { -5219, 10, -4 },
              { -1131, 10, -3 },
              { 962, 10, -3 },
              { 13167, 10, -4 },
              { -26, 10, -2 },
              { 941, 10, -4 },
              { -11516, 10, -4 },
              { -23581, 10, -4 },
              { 20276, 10, -4 },
              { -3487, 10, -3 },
              { -45984, 10, -4 },
              { 4963, 10, -3 },
              { 43398, 10, -4 },
              { 58351, 10, -4 },
              { 25533, 10, -4 },
              { 745, 10, -3 },
              { -15777, 10, -4 },
              { -6557, 10, -3 },
              { -62554, 10, -4 },
              { -74399, 10, -4 }
            },
            z {
              { -18683, 10, -4 },
              { -6937, 10, -4 },
              { -11651, 10, -4 },
              { 12372, 10, -4 },
              { -4728, 10, -4 },
              { 3752, 10, -4 },
              { 1412, 10, -4 },
              { -14847, 10, -4 },
              { -16987, 10, -4 },
              { -11359, 10, -4 },
              { -5275, 10, -4 },
              { 343, 10, -4 },
              { -2067, 10, -4 },
              { 4924, 10, -4 },
              { -7515, 10, -4 },
              { 6912, 10, -4 },
              { 8114, 10, -4 },
              { -2034, 10, -4 },
              { 6647, 10, -4 },
              { 17646, 10, -4 },
              { -1987, 10, -4 },
              { -2457, 10, -4 },
              { 13669, 10, -4 },
              { 1948, 10, -3 },
              { -156, 10, -4 },
              { 10697, 10, -4 },
              { 10578, 10, -4 },
              { -7517, 10, -4 },
              { 17673, 10, -4 },
              { 16177, 10, -4 },
              { -8969, 10, -4 },
              { -14339, 10, -4 },
              { -15786, 10, -4 },
              { 2899, 10, -4 },
              { -24225, 10, -4 },
              { -261, 10, -2 },
              { -18603, 10, -4 },
              { -898, 10, -3 },
              { -20143, 10, -4 },
              { 359, 10, -3 },
              { -7664, 10, -4 },
              { 9612, 10, -4 },
              { 1825, 10, -4 },
              { -10383, 10, -4 },
              { 6776, 10, -4 },
              { 4932, 10, -4 },
              { 13912, 10, -4 },
              { 24713, 10, -4 },
              { -10519, 10, -4 },
              { 14898, 10, -4 },
              { 27869, 10, -4 },
              { -7438, 10, -4 },
              { 961, 10, -3 },
              { 21903, 10, -4 },
              { 19271, 10, -4 },
              { -6492, 10, -4 },
              { -16843, 10, -4 },
              { -19415, 10, -4 },
              { 3155, 10, -4 },
              { -7169, 10, -4 },
              { 5849, 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 "032E90A000000001"
              },
              {
                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 { 954935, 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 { 55874, 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 {
                  "10010297 198 17835265366773986593",
                  "10165383 225 18186238442078255533",
                  "10190108 129 18337405881061706401",
                  "10653451 467 18047494480021611075",
                  "10675989 125 18338798918916689612",
                  "11135609 187 18334298643557050516",
                  "11421498 54 18338797797729817209",
                  "11488393 25 17896869955232889067",
                  "11578080 2 17828775276090344460",
                  "11763715 3 16747065377038983734",
                  "12058002 1 18050607059757415212",
                  "12160290 23 17101409868615453019",
                  "12202916 173 18202001041254191334",
                  "12293681 160 18412547604592637744",
                  "12440605 4 17836947610663410584",
                  "12788726 201 18343306929638990288",
                  "13149001 5 18195527223467591788",
                  "133893 2 17317334904172646450",
                  "13911987 19 18335714839802022798",
                  "14028597 1 18336538301498092888",
                  "140371 6 18270693094455674808",
                  "14400156 260 18198626527919888353",
                  "14955137 171 18192685922038920043",
                  "15219462 58 17541424208798085113",
                  "15351339 4 18410006598523232658",
                  "15775530 1 17618222149255209760",
                  "16090146 7 18044122149188459724",
                  "19311894 1 18131069372502519407",
                  "19319366 153 18409443661571037375",
                  "20465049 17 18412824720440975165",
                  "20775438 99 17552894627230990351",
                  "20832881 197 18342739632498417317",
                  "21033648 29 18263640826204946665",
                  "22440779 20 16811829296421726194",
                  "23536364 44 18270116803706150205",
                  "23559900 14 18127128800301888240",
                  "25223398 141 17751647778376264703",
                  "283562 15 18341339881582780072",
                  "3178227 256 18336839662331587553",
                  "3383291 50 18410580583055466994",
                  "3886686 26 17331063715215201328",
                  "4258327 124 17387718191510742636",
                  "44802255 64 17023484018275583862",
                  "5265222 85 18042982041113070748",
                  "6679774 75 17968358105480073162"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66128, 10, -2 },
                  { 1082, 10, -2 },
                  { 731, 10, -2 },
                  { 175, 10, -2 },
                  { 544, 10, -2 },
                  { 842, 10, -2 },
                  { 12, 10, -2 },
                  { -459, 10, -2 },
                  { -845, 10, -2 },
                  { -229, 10, -2 },
                  { 548, 10, -2 },
                  { -33, 10, -2 },
                  { -23, 10, -2 },
                  { -3, 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 { 1450338, 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 { 3531, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              23,
              63,
              42,
              62,
              55,
              48,
              44,
              25,
              52,
              65,
              36,
              29,
              27,
              64,
              67,
              18,
              41,
              56,
              13,
              8,
              46,
              53,
              16,
              47,
              50,
              31,
              12,
              43,
              19,
              6,
              4,
              33,
              49,
              15,
              37,
              14,
              30,
              51,
              3,
              57,
              45,
              66,
              35,
              58,
              10,
              2,
              38,
              11,
              61,
              34,
              60,
              68,
              54,
              28,
              40,
              59,
              5,
              7,
              39,
              24,
              22,
              17,
              20,
              21,
              32,
              26,
              9
            }
          }
        }
      }
    },
    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 {
          "41",
          "1 -0.57",
          "14 0.5",
          "15 0.57",
          "16 -0.14",
          "17 0.12",
          "18 0.63",
          "19 0.18",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.53",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "28 0.05",
          "29 -0.15",
          "3 -0.28",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.01",
          "34 0.28",
          "4 -0.36",
          "46 0.37",
          "48 0.15",
          "49 0.15",
          "5 -0.73",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.48",
          "7 -0.63",
          "8 0.3"
        }
      },
      {
        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 { 82, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 7 acceptor",
          "5 3 28 31 32 33 rings",
          "6 16 20 21 24 25 27 rings",
          "6 17 19 23 26 29 30 rings",
          "6 6 7 17 18 19 22 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 2
    }
  }
}