PC-Compounds ::= {
  {
    id {
      id cid 70237307
    },
    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,
        62,
        63,
        64
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        30,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        24,
        20,
        21,
        19,
        27,
        33,
        29,
        58,
        29,
        30,
        34,
        9,
        12,
        19,
        10,
        11,
        35,
        15,
        16,
        17,
        13,
        36,
        37,
        14,
        18,
        14,
        38,
        39,
        22,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        20,
        23,
        21,
        26,
        49,
        25,
        50,
        24,
        51,
        24,
        52,
        29,
        53,
        54,
        27,
        28,
        30,
        31,
        55,
        32,
        32,
        56,
        57,
        59,
        60,
        61,
        62,
        63,
        64
      },
      order {
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 8,
        top 11,
        bottom 10,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 2,
        top 18,
        bottom 26,
        below 49,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 2,
        top 19,
        bottom 25,
        below 50,
        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,
          58,
          59,
          60,
          61,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { 11982, 10, -4 },
              { 2015, 10, -4 },
              { -27662, 10, -4 },
              { 21305, 10, -4 },
              { -12721, 10, -4 },
              { -389, 10, -3 },
              { 48935, 10, -4 },
              { -21717, 10, -4 },
              { -32738, 10, -4 },
              { -30439, 10, -4 },
              { -35206, 10, -4 },
              { -13068, 10, -4 },
              { -32672, 10, -4 },
              { -18423, 10, -4 },
              { -42163, 10, -4 },
              { -29454, 10, -4 },
              { -17376, 10, -4 },
              { 468, 10, -4 },
              { -20933, 10, -4 },
              { 6547, 10, -4 },
              { -118, 10, -2 },
              { -10687, 10, -4 },
              { 7972, 10, -4 },
              { 2423, 10, -4 },
              { -14924, 10, -4 },
              { 21735, 10, -4 },
              { 28384, 10, -4 },
              { 29016, 10, -4 },
              { -9803, 10, -4 },
              { 42313, 10, -4 },
              { 42946, 10, -4 },
              { 49595, 10, -4 },
              { 17379, 10, -4 },
              { 52656, 10, -4 },
              { -41814, 10, -4 },
              { -28944, 10, -4 },
              { -45604, 10, -4 },
              { -39415, 10, -4 },
              { -34414, 10, -4 },
              { -51768, 10, -4 },
              { -42506, 10, -4 },
              { -41363, 10, -4 },
              { -38352, 10, -4 },
              { -19608, 10, -4 },
              { -29878, 10, -4 },
              { -17869, 10, -4 },
              { -8806, 10, -4 },
              { -15002, 10, -4 },
              { 2882, 10, -4 },
              { -13788, 10, -4 },
              { -14967, 10, -4 },
              { 18325, 10, -4 },
              { -25758, 10, -4 },
              { -10297, 10, -4 },
              { 24078, 10, -4 },
              { 48618, 10, -4 },
              { 60448, 10, -4 },
              { -9512, 10, -4 },
              { 10906, 10, -4 },
              { 1195, 10, -3 },
              { 26197, 10, -4 },
              { 57735, 10, -4 },
              { 59535, 10, -4 },
              { 438, 10, -2 }
            },
            y {
              { -1291, 10, -3 },
              { 18304, 10, -4 },
              { 12058, 10, -4 },
              { -17003, 10, -4 },
              { 57379, 10, -4 },
              { 44257, 10, -4 },
              { -17037, 10, -4 },
              { -2386, 10, -4 },
              { -11785, 10, -4 },
              { -18664, 10, -4 },
              { -22603, 10, -4 },
              { -5457, 10, -4 },
              { -1729, 10, -3 },
              { -12542, 10, -4 },
              { -28126, 10, -4 },
              { -8062, 10, -4 },
              { -26751, 10, -4 },
              { -134, 10, -3 },
              { 9703, 10, -4 },
              { 4923, 10, -4 },
              { 20552, 10, -4 },
              { -14676, 10, -4 },
              { -3543, 10, -4 },
              { -10092, 10, -4 },
              { 34236, 10, -4 },
              { 4665, 10, -4 },
              { -6313, 10, -4 },
              { 15577, 10, -4 },
              { 45423, 10, -4 },
              { -6378, 10, -4 },
              { 15512, 10, -4 },
              { 4533, 10, -4 },
              { -16691, 10, -4 },
              { -27474, 10, -4 },
              { -5602, 10, -4 },
              { -31478, 10, -4 },
              { -26061, 10, -4 },
              { -8989, 10, -4 },
              { -25275, 10, -4 },
              { -22893, 10, -4 },
              { -36801, 10, -4 },
              { -32152, 10, -4 },
              { -1717, 10, -4 },
              { -3362, 10, -4 },
              { -13461, 10, -4 },
              { -35612, 10, -4 },
              { -20776, 10, -4 },
              { -30511, 10, -4 },
              { -728, 10, -4 },
              { 2107, 10, -3 },
              { -19928, 10, -4 },
              { -302, 10, -4 },
              { 35641, 10, -4 },
              { 35204, 10, -4 },
              { 24194, 10, -4 },
              { 23995, 10, -4 },
              { 4551, 10, -4 },
              { 6491, 10, -3 },
              { -25284, 10, -4 },
              { -7534, 10, -4 },
              { -17567, 10, -4 },
              { -35278, 10, -4 },
              { -23692, 10, -4 },
              { -31817, 10, -4 }
            },
            z {
              { -47208, 10, -4 },
              { 413, 10, -3 },
              { 18047, 10, -4 },
              { 12984, 10, -4 },
              { 5138, 10, -4 },
              { -11231, 10, -4 },
              { 14361, 10, -4 },
              { 754, 10, -4 },
              { 3917, 10, -4 },
              { 17449, 10, -4 },
              { -6734, 10, -4 },
              { -10278, 10, -4 },
              { -20725, 10, -4 },
              { -21224, 10, -4 },
              { 20499, 10, -4 },
              { 28536, 10, -4 },
              { 16983, 10, -4 },
              { -10494, 10, -4 },
              { 7976, 10, -4 },
              { 1992, 10, -4 },
              { 2044, 10, -4 },
              { -32668, 10, -4 },
              { -22169, 10, -4 },
              { -33162, 10, -4 },
              { 8055, 10, -4 },
              { 2872, 10, -4 },
              { 8337, 10, -4 },
              { -187, 10, -3 },
              { -603, 10, -4 },
              { 906, 10, -3 },
              { -1147, 10, -4 },
              { 4318, 10, -4 },
              { 26685, 10, -4 },
              { 5378, 10, -4 },
              { 4523, 10, -4 },
              { -5498, 10, -4 },
              { -6188, 10, -4 },
              { -23124, 10, -4 },
              { -28027, 10, -4 },
              { 19823, 10, -4 },
              { 1383, 10, -3 },
              { 30669, 10, -4 },
              { 2923, 10, -3 },
              { 29419, 10, -4 },
              { 38146, 10, -4 },
              { 10606, 10, -4 },
              { 13834, 10, -4 },
              { 27018, 10, -4 },
              { 10599, 10, -4 },
              { -8742, 10, -4 },
              { -41176, 10, -4 },
              { -22788, 10, -4 },
              { 8977, 10, -4 },
              { 17948, 10, -4 },
              { -6278, 10, -4 },
              { -4864, 10, -4 },
              { 4847, 10, -4 },
              { -268, 10, -4 },
              { 28605, 10, -4 },
              { 29198, 10, -4 },
              { 33115, 10, -4 },
              { 1111, 10, -3 },
              { -225, 10, -3 },
              { 633, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042FBC7B00000001"
              },
              {
                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 { 1576825, 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 { 6101, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10305334 12 17618210712011028146",
                  "10721379 63 16546319271464201029",
                  "107951 10 17762057636138846922",
                  "11445158 3 16885809975057308964",
                  "11578080 2 17317043873268209933",
                  "11763715 3 17970659404521993136",
                  "12104220 1 18261953046688078832",
                  "12156800 1 17687224939013579843",
                  "12422481 6 17702962356411215190",
                  "12788726 201 18120911967936352313",
                  "133893 2 16612734154342596637",
                  "13642711 20 17543090312480355724",
                  "13911987 19 17827074323418350732",
                  "13965767 371 17202504241592402491",
                  "14840074 17 17772198753883215221",
                  "14856354 85 18340488988996350998",
                  "14955137 171 17482587416907636477",
                  "15324884 4 17699046978999633757",
                  "15775530 1 17698468553757033005",
                  "1813 80 18127703827048867669",
                  "20600515 1 18267892548044845665",
                  "22121540 332 15293800172492006732",
                  "23419403 2 17464807257651071597",
                  "23598288 3 18268422448129770272",
                  "244849 19 17682377493806802495",
                  "3380486 77 17843671403788229695",
                  "35225 105 18050571742256949075",
                  "376196 1 17194295107707532728",
                  "392239 28 18118687866577847008",
                  "394222 165 17407950455128069423",
                  "469060 322 18056741338123550106",
                  "484985 159 17896592903814083162",
                  "513202 73 18271817778675477766",
                  "9862522 239 17632006456033866766"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66138, 10, -2 },
                  { 789, 10, -2 },
                  { 478, 10, -2 },
                  { 363, 10, -2 },
                  { 756, 10, -2 },
                  { 922, 10, -2 },
                  { -377, 10, -2 },
                  { -609, 10, -2 },
                  { 486, 10, -2 },
                  { -162, 10, -2 },
                  { 52, 10, -2 },
                  { -112, 10, -2 },
                  { -347, 10, -2 },
                  { -58, 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 { 1421951, 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 { 3648, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              16,
              9,
              5,
              14,
              12,
              15,
              3,
              11,
              7,
              4,
              13,
              8,
              10,
              6,
              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 {
          "35",
          "1 -0.18",
          "12 0.12",
          "13 0.14",
          "14 -0.14",
          "18 -0.14",
          "19 0.57",
          "2 -0.56",
          "20 0.57",
          "21 0.34",
          "22 -0.15",
          "23 -0.15",
          "24 0.18",
          "25 0.06",
          "26 -0.14",
          "27 0.08",
          "28 -0.15",
          "29 0.66",
          "3 -0.57",
          "30 0.08",
          "31 -0.15",
          "32 -0.15",
          "33 0.28",
          "34 0.28",
          "4 -0.36",
          "5 -0.65",
          "51 0.15",
          "52 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.5",
          "6 -0.57",
          "7 -0.36",
          "8 -0.48",
          "9 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 { 72, 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 {
          "12",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 5 6 29 anion",
          "4 10 15 16 17 hydrophobe",
          "6 12 14 18 22 23 24 rings",
          "6 26 27 28 30 31 32 rings",
          "6 8 9 11 12 13 14 rings",
          "7 2 8 12 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}