PC-Compounds ::= {
  {
    id {
      id cid 46907787
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        n,
        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,
        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,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        11,
        11,
        11,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        31,
        12,
        17,
        18,
        20,
        20,
        10,
        12,
        16,
        9,
        14,
        8,
        10,
        16,
        10,
        13,
        32,
        12,
        14,
        15,
        20,
        33,
        34,
        19,
        17,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        29,
        53,
        30,
        54,
        31,
        55,
        31,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 13,
        bottom 10,
        below 32,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -1192, 10, -4 },
              { -39706, 10, -4 },
              { 41592, 10, -4 },
              { 28398, 10, -4 },
              { -18005, 10, -4 },
              { 4982, 10, -4 },
              { -2334, 10, -4 },
              { -14518, 10, -4 },
              { 5648, 10, -4 },
              { -4427, 10, -4 },
              { -18158, 10, -4 },
              { -23876, 10, -4 },
              { 19904, 10, -4 },
              { -5377, 10, -4 },
              { -27182, 10, -4 },
              { -23724, 10, -4 },
              { -39114, 10, -4 },
              { 52371, 10, -4 },
              { -4347, 10, -4 },
              { 30121, 10, -4 },
              { -24251, 10, -4 },
              { -38181, 10, -4 },
              { -50781, 10, -4 },
              { 56102, 10, -4 },
              { 64125, 10, -4 },
              { 47799, 10, -4 },
              { -12854, 10, -4 },
              { 5141, 10, -4 },
              { -11879, 10, -4 },
              { 6116, 10, -4 },
              { -2393, 10, -4 },
              { 3902, 10, -4 },
              { 21306, 10, -4 },
              { 21879, 10, -4 },
              { -26367, 10, -4 },
              { -30422, 10, -4 },
              { -13915, 10, -4 },
              { -42488, 10, -4 },
              { -39695, 10, -4 },
              { -43732, 10, -4 },
              { -53797, 10, -4 },
              { -59514, 10, -4 },
              { -48294, 10, -4 },
              { 56776, 10, -4 },
              { 49125, 10, -4 },
              { 65847, 10, -4 },
              { 61326, 10, -4 },
              { 67109, 10, -4 },
              { 72822, 10, -4 },
              { 41189, 10, -4 },
              { 42505, 10, -4 },
              { 56429, 10, -4 },
              { -20254, 10, -4 },
              { 1182, 10, -3 },
              { -18568, 10, -4 },
              { 13552, 10, -4 }
            },
            y {
              { 63167, 10, -4 },
              { -138, 10, -2 },
              { -12481, 10, -4 },
              { -7156, 10, -4 },
              { -22692, 10, -4 },
              { -2285, 10, -4 },
              { -35298, 10, -4 },
              { -40947, 10, -4 },
              { -16359, 10, -4 },
              { -24608, 10, -4 },
              { 226, 10, -4 },
              { -12088, 10, -4 },
              { -21087, 10, -4 },
              { 5053, 10, -4 },
              { 7958, 10, -4 },
              { -33557, 10, -4 },
              { 1535, 10, -4 },
              { -4903, 10, -4 },
              { 19464, 10, -4 },
              { -12741, 10, -4 },
              { 21519, 10, -4 },
              { -36374, 10, -4 },
              { 622, 10, -3 },
              { -10987, 10, -4 },
              { -5772, 10, -4 },
              { 9586, 10, -4 },
              { 24924, 10, -4 },
              { 27518, 10, -4 },
              { 38439, 10, -4 },
              { 41033, 10, -4 },
              { 46493, 10, -4 },
              { -17354, 10, -4 },
              { -31525, 10, -4 },
              { -20413, 10, -4 },
              { 29283, 10, -4 },
              { 23763, 10, -4 },
              { 22314, 10, -4 },
              { -39669, 10, -4 },
              { -44652, 10, -4 },
              { -27898, 10, -4 },
              { 16246, 10, -4 },
              { -297, 10, -4 },
              { 6657, 10, -4 },
              { -21908, 10, -4 },
              { -8699, 10, -4 },
              { -7221, 10, -4 },
              { -1848, 10, -4 },
              { -16203, 10, -4 },
              { -186, 10, -4 },
              { 11337, 10, -4 },
              { 1306, 10, -3 },
              { 16168, 10, -4 },
              { 18761, 10, -4 },
              { 23386, 10, -4 },
              { 42554, 10, -4 },
              { 4719, 10, -3 }
            },
            z {
              { 14705, 10, -4 },
              { -8085, 10, -4 },
              { 1909, 10, -4 },
              { -16254, 10, -4 },
              { 4535, 10, -4 },
              { 2612, 10, -4 },
              { 13601, 10, -4 },
              { 16415, 10, -4 },
              { -1096, 10, -4 },
              { 6192, 10, -4 },
              { -4887, 10, -4 },
              { -2266, 10, -4 },
              { 1772, 10, -4 },
              { 483, 10, -4 },
              { -13059, 10, -4 },
              { 10677, 10, -4 },
              { -15553, 10, -4 },
              { -368, 10, -3 },
              { 4002, 10, -4 },
              { -5508, 10, -4 },
              { -18421, 10, -4 },
              { 11871, 10, -4 },
              { -23363, 10, -4 },
              { -17191, 10, -4 },
              { 6031, 10, -4 },
              { -5305, 10, -4 },
              { 13613, 10, -4 },
              { -2298, 10, -4 },
              { 16921, 10, -4 },
              { 1009, 10, -4 },
              { 10619, 10, -4 },
              { -11902, 10, -4 },
              { -1265, 10, -4 },
              { 12556, 10, -4 },
              { -11025, 10, -4 },
              { -27195, 10, -4 },
              { -21893, 10, -4 },
              { 2377, 10, -4 },
              { 18907, 10, -4 },
              { 15989, 10, -4 },
              { -20143, 10, -4 },
              { -2226, 10, -3 },
              { -3402, 10, -3 },
              { -16515, 10, -4 },
              { -25285, 10, -4 },
              { -20523, 10, -4 },
              { 15874, 10, -4 },
              { 7592, 10, -4 },
              { 2421, 10, -4 },
              { -13831, 10, -4 },
              { 3644, 10, -4 },
              { -6866, 10, -4 },
              { 18653, 10, -4 },
              { -9813, 10, -4 },
              { 24436, 10, -4 },
              { -3986, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CBC18B00000004"
              },
              {
                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 { 940531, 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 { 48248, 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 {
                  "10006869 2 17907022781690401473",
                  "10032420 55 17972565915151804527",
                  "10165383 225 17967807207678948943",
                  "10675989 125 17323499810272414949",
                  "10871710 139 18125445207001429689",
                  "10937287 8 17691132535120496048",
                  "1100329 8 18339377322093922409",
                  "11115154 58 17774704404488806349",
                  "11297750 10 18045217404419710023",
                  "12293681 160 18264756693410453687",
                  "12788726 201 18268137669885073440",
                  "13140716 1 18339089275816865360",
                  "13149001 5 18265036093833740031",
                  "13540713 4 17756414217349480543",
                  "13911987 19 18261673675390612511",
                  "140371 6 18411428289018171180",
                  "14363568 33 17690574395530108624",
                  "14400156 260 17911504404171331537",
                  "14790565 3 18120092784619027373",
                  "150020 26 17764296641445970264",
                  "15230672 131 16682040874159646496",
                  "15351339 4 18190443979607149467",
                  "15420108 30 16753797674076956770",
                  "15775530 1 17905034104020236367",
                  "15927050 60 16685992501599763806",
                  "15968369 26 17978205464667526468",
                  "16114785 44 18055928601393712929",
                  "19319366 153 17975403617429615245",
                  "20600515 1 18335715922366059749",
                  "20642791 105 17967811686465285286",
                  "20642791 239 18186519903790398821",
                  "20775438 99 17261274491365754527",
                  "21049683 271 17540276648907509830",
                  "21639891 77 18261956348642281747",
                  "23558518 356 17619341014058641735",
                  "23559900 14 18265604562445505476",
                  "283562 15 18266733576230258289",
                  "3178227 256 18335150761395945985",
                  "3298306 158 17763463216090613340",
                  "394222 165 16953084319645904627",
                  "44280117 145 14232652360999987365",
                  "469060 322 17750821886055480465",
                  "5171179 24 18122900104008192227",
                  "7226269 152 18409443670377236190"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 61202, 10, -2 },
                  { 952, 10, -2 },
                  { 71, 10, -1 },
                  { 178, 10, -2 },
                  { 1478, 10, -2 },
                  { 982, 10, -2 },
                  { -39, 10, -2 },
                  { -656, 10, -2 },
                  { -5, 10, 0 },
                  { -337, 10, -2 },
                  { 569, 10, -2 },
                  { -141, 10, -2 },
                  { 23, 10, -2 },
                  { 175, 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 { 1309701, 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 { 3438, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              39,
              10,
              38,
              40,
              17,
              5,
              16,
              37,
              11,
              46,
              12,
              47,
              25,
              8,
              49,
              6,
              23,
              20,
              24,
              35,
              1,
              43,
              41,
              33,
              34,
              27,
              7,
              29,
              48,
              32,
              31,
              26,
              22,
              2,
              30,
              36,
              51,
              18,
              50,
              28,
              13,
              3,
              42,
              21,
              14,
              15,
              9,
              45,
              44,
              19,
              52
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.18",
          "10 0.01",
          "11 -0.09",
          "12 -0.04",
          "13 0.06",
          "14 0.45",
          "15 -0.18",
          "16 0.01",
          "17 -0.14",
          "18 0.28",
          "19 0.09",
          "2 -0.08",
          "20 0.66",
          "21 0.18",
          "22 0.18",
          "23 0.18",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.43",
          "30 -0.15",
          "31 0.18",
          "4 -0.57",
          "5 0.38",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.7",
          "7 -0.34",
          "8 -0.34",
          "9 0.43"
        }
      },
      {
        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 { 52, 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 {
          "9",
          "1 4 acceptor",
          "1 6 acceptor",
          "3 5 7 10 cation",
          "3 5 8 16 cation",
          "4 18 24 25 26 hydrophobe",
          "5 2 11 12 15 17 rings",
          "5 5 7 8 10 16 rings",
          "6 19 27 28 29 30 31 rings",
          "7 5 6 9 10 11 12 14 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}