PC-Compounds ::= {
  {
    id {
      id cid 70035565
    },
    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,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85
      },
      element {
        cl,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        36,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        41,
        42,
        42,
        42,
        43,
        43,
        43,
        44,
        44,
        44
      },
      aid2 {
        31,
        15,
        18,
        16,
        36,
        21,
        32,
        43,
        27,
        35,
        44,
        40,
        82,
        36,
        40,
        14,
        17,
        21,
        27,
        28,
        65,
        14,
        16,
        19,
        20,
        45,
        46,
        21,
        23,
        47,
        48,
        49,
        22,
        25,
        22,
        24,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        26,
        27,
        57,
        58,
        32,
        34,
        29,
        59,
        31,
        60,
        30,
        40,
        61,
        31,
        64,
        33,
        62,
        63,
        35,
        38,
        39,
        66,
        37,
        67,
        41,
        42,
        41,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        83,
        84,
        85
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 2,
        top 21,
        bottom 23,
        below 47,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 2,
        top 24,
        bottom 22,
        below 50,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 12,
        top 40,
        bottom 30,
        below 61,
        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,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85
        },
        conformers {
          {
            x {
              { -436, 10, -4 },
              { -152, 10, -3 },
              { 48989, 10, -4 },
              { 18475, 10, -4 },
              { -22885, 10, -4 },
              { -29261, 10, -4 },
              { -16374, 10, -4 },
              { -43183, 10, -4 },
              { 41641, 10, -4 },
              { -63372, 10, -4 },
              { 20684, 10, -4 },
              { -29605, 10, -4 },
              { 44382, 10, -4 },
              { 34912, 10, -4 },
              { -1447, 10, -4 },
              { 42338, 10, -4 },
              { 15246, 10, -4 },
              { -3392, 10, -4 },
              { 58898, 10, -4 },
              { 4192, 10, -3 },
              { 13375, 10, -4 },
              { 4021, 10, -4 },
              { -8627, 10, -4 },
              { -72, 10, -4 },
              { 2152, 10, -3 },
              { -684, 10, -4 },
              { -23522, 10, -4 },
              { -43753, 10, -4 },
              { 1678, 10, -3 },
              { -46334, 10, -4 },
              { 5584, 10, -4 },
              { -10003, 10, -4 },
              { -39134, 10, -4 },
              { 13091, 10, -4 },
              { -6773, 10, -4 },
              { 47807, 10, -4 },
              { 1632, 10, -3 },
              { -43308, 10, -4 },
              { -41824, 10, -4 },
              { -51178, 10, -4 },
              { 6389, 10, -4 },
              { 55274, 10, -4 },
              { -2874, 10, -3 },
              { -1222, 10, -3 },
              { 36688, 10, -4 },
              { 37544, 10, -4 },
              { -6125, 10, -4 },
              { 31884, 10, -4 },
              { 45998, 10, -4 },
              { -1406, 10, -3 },
              { 60835, 10, -4 },
              { 66075, 10, -4 },
              { 61053, 10, -4 },
              { 4406, 10, -3 },
              { 49875, 10, -4 },
              { 33135, 10, -4 },
              { -7236, 10, -4 },
              { -4832, 10, -4 },
              { 29236, 10, -4 },
              { -9401, 10, -4 },
              { -48142, 10, -4 },
              { -43435, 10, -4 },
              { -57156, 10, -4 },
              { 21752, 10, -4 },
              { -24075, 10, -4 },
              { -2833, 10, -3 },
              { 20898, 10, -4 },
              { 26611, 10, -4 },
              { -54162, 10, -4 },
              { -3862, 10, -3 },
              { -40287, 10, -4 },
              { -52534, 10, -4 },
              { -3819, 10, -3 },
              { -36703, 10, -4 },
              { 9642, 10, -4 },
              { 65875, 10, -4 },
              { 54279, 10, -4 },
              { 51072, 10, -4 },
              { -36756, 10, -4 },
              { -21463, 10, -4 },
              { -33297, 10, -4 },
              { -48337, 10, -4 },
              { -21119, 10, -4 },
              { -5125, 10, -4 },
              { -8389, 10, -4 }
            },
            y {
              { 11782, 10, -4 },
              { -5962, 10, -4 },
              { -6422, 10, -4 },
              { -29577, 10, -4 },
              { 23243, 10, -4 },
              { -39202, 10, -4 },
              { 48763, 10, -4 },
              { -3186, 10, -4 },
              { 10595, 10, -4 },
              { -6625, 10, -4 },
              { -17509, 10, -4 },
              { -15964, 10, -4 },
              { -8803, 10, -4 },
              { -21024, 10, -4 },
              { -19794, 10, -4 },
              { -46, 10, -3 },
              { -9872, 10, -4 },
              { 2408, 10, -4 },
              { -13982, 10, -4 },
              { -57, 10, -4 },
              { -22683, 10, -4 },
              { -1342, 10, -4 },
              { -27084, 10, -4 },
              { 165, 10, -2 },
              { -11035, 10, -4 },
              { 5155, 10, -4 },
              { -28393, 10, -4 },
              { -14269, 10, -4 },
              { -4424, 10, -4 },
              { -7186, 10, -4 },
              { 3634, 10, -4 },
              { 26257, 10, -4 },
              { -12667, 10, -4 },
              { 19627, 10, -4 },
              { 3914, 10, -3 },
              { 195, 10, -4 },
              { 32511, 10, -4 },
              { -27249, 10, -4 },
              { -4607, 10, -4 },
              { -7891, 10, -4 },
              { 42268, 10, -4 },
              { -7191, 10, -4 },
              { 30717, 10, -4 },
              { 61666, 10, -4 },
              { -27643, 10, -4 },
              { -2726, 10, -3 },
              { -22266, 10, -4 },
              { -486, 10, -4 },
              { 9785, 10, -4 },
              { 1724, 10, -4 },
              { -19184, 10, -4 },
              { -5736, 10, -4 },
              { -2108, 10, -3 },
              { -5048, 10, -4 },
              { 7599, 10, -4 },
              { 6389, 10, -4 },
              { -22038, 10, -4 },
              { -37323, 10, -4 },
              { -18461, 10, -4 },
              { 11649, 10, -4 },
              { -24306, 10, -4 },
              { 3346, 10, -4 },
              { -6997, 10, -4 },
              { -6023, 10, -4 },
              { -7588, 10, -4 },
              { -12576, 10, -4 },
              { 12517, 10, -4 },
              { 34983, 10, -4 },
              { -28111, 10, -4 },
              { -31228, 10, -4 },
              { -33758, 10, -4 },
              { -4204, 10, -4 },
              { 5632, 10, -4 },
              { -9025, 10, -4 },
              { 52059, 10, -4 },
              { -7744, 10, -4 },
              { -1832, 10, -4 },
              { -17208, 10, -4 },
              { 24721, 10, -4 },
              { 33013, 10, -4 },
              { 39902, 10, -4 },
              { 1065, 10, -4 },
              { 68047, 10, -4 },
              { 66242, 10, -4 },
              { 61368, 10, -4 }
            },
            z {
              { -53957, 10, -4 },
              { 8097, 10, -4 },
              { 17322, 10, -4 },
              { 13672, 10, -4 },
              { -1082, 10, -4 },
              { 128, 10, -2 },
              { 7385, 10, -4 },
              { 31965, 10, -4 },
              { 31112, 10, -4 },
              { 22382, 10, -4 },
              { -6023, 10, -4 },
              { 12852, 10, -4 },
              { -6597, 10, -4 },
              { -6614, 10, -4 },
              { 5076, 10, -4 },
              { 6247, 10, -4 },
              { -17002, 10, -4 },
              { -324, 10, -3 },
              { -7154, 10, -4 },
              { -1904, 10, -3 },
              { 4777, 10, -4 },
              { -16054, 10, -4 },
              { 16338, 10, -4 },
              { 1373, 10, -4 },
              { -29643, 10, -4 },
              { -27751, 10, -4 },
              { 13825, 10, -4 },
              { 10458, 10, -4 },
              { -4099, 10, -3 },
              { -2926, 10, -4 },
              { -40067, 10, -4 },
              { 2233, 10, -4 },
              { -15456, 10, -4 },
              { 4772, 10, -4 },
              { 649, 10, -3 },
              { 29226, 10, -4 },
              { 903, 10, -3 },
              { -17702, 10, -4 },
              { -28143, 10, -4 },
              { 22094, 10, -4 },
              { 9889, 10, -4 },
              { 39917, 10, -4 },
              { -11716, 10, -4 },
              { 11824, 10, -4 },
              { -1517, 10, -3 },
              { 202, 10, -3 },
              { -4529, 10, -4 },
              { 9061, 10, -4 },
              { 4928, 10, -4 },
              { -5553, 10, -4 },
              { -16608, 10, -4 },
              { -638, 10, -3 },
              { 91, 10, -3 },
              { -28515, 10, -4 },
              { -18961, 10, -4 },
              { -18611, 10, -4 },
              { 25981, 10, -4 },
              { 17391, 10, -4 },
              { -31551, 10, -4 },
              { -2707, 10, -3 },
              { 9852, 10, -4 },
              { -1778, 10, -4 },
              { -4805, 10, -4 },
              { -50522, 10, -4 },
              { 14409, 10, -4 },
              { -13778, 10, -4 },
              { 3329, 10, -4 },
              { 11477, 10, -4 },
              { -18915, 10, -4 },
              { -26772, 10, -4 },
              { -949, 10, -3 },
              { -30387, 10, -4 },
              { -27073, 10, -4 },
              { -36758, 10, -4 },
              { 13228, 10, -4 },
              { 37321, 10, -4 },
              { 494, 10, -2 },
              { 41118, 10, -4 },
              { -1607, 10, -3 },
              { -19572, 10, -4 },
              { -7924, 10, -4 },
              { 39147, 10, -4 },
              { 11942, 10, -4 },
              { 4847, 10, -4 },
              { 22081, 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 "042CA86D00000005"
              },
              {
                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 { 1745995, 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 { 76202, 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 {
                  "11377469 6 17604735303426878534",
                  "12422481 6 17775284971332153296",
                  "12788726 201 17904807390024256007",
                  "14040222 75 17981346495137649945",
                  "15219462 58 18124021348281158430",
                  "19315092 285 17603586335767881072",
                  "19319366 153 17972323902592772465",
                  "20764821 26 18263658388600020113",
                  "3552219 110 17749395884331327200",
                  "392239 28 18338502119269911266",
                  "469060 322 17771876541568931286",
                  "57527293 21 17560804282053418046"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 84458, 10, -2 },
                  { 1044, 10, -2 },
                  { 541, 10, -2 },
                  { 475, 10, -2 },
                  { 76, 10, -2 },
                  { 954, 10, -2 },
                  { -423, 10, -2 },
                  { -669, 10, -2 },
                  { 779, 10, -2 },
                  { -367, 10, -2 },
                  { 265, 10, -2 },
                  { 169, 10, -2 },
                  { -92, 10, -2 },
                  { 127, 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 { 1759789, 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 { 4786, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              5,
              6,
              20,
              9,
              14,
              17,
              10,
              12,
              13,
              11,
              3,
              8,
              19,
              1,
              16,
              18,
              4,
              2,
              7,
              15
            }
          }
        }
      }
    },
    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 {
          "45",
          "1 -0.18",
          "10 -0.57",
          "11 -0.48",
          "12 -0.73",
          "14 0.3",
          "15 0.34",
          "16 0.28",
          "17 0.12",
          "18 0.57",
          "2 -0.56",
          "21 0.57",
          "22 -0.14",
          "23 0.06",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 0.57",
          "28 0.36",
          "29 -0.15",
          "3 -0.43",
          "31 0.18",
          "32 0.08",
          "34 -0.15",
          "35 0.08",
          "36 0.66",
          "37 -0.15",
          "4 -0.57",
          "40 0.66",
          "41 -0.15",
          "42 0.06",
          "43 0.28",
          "44 0.28",
          "5 -0.36",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "64 0.15",
          "65 0.37",
          "67 0.15",
          "68 0.15",
          "7 -0.36",
          "75 0.15",
          "8 -0.65",
          "82 0.5",
          "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 { 158, 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 {
          "15",
          "1 10 acceptor",
          "1 12 donor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 13 19 20 hydrophobe",
          "3 33 38 39 hydrophobe",
          "3 8 10 40 anion",
          "6 17 22 25 26 29 31 rings",
          "6 24 32 34 35 37 41 rings",
          "7 2 11 15 17 18 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      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 4
    }
  }
}