PC-Compounds ::= {
  {
    id {
      id cid 51743374
    },
    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
      },
      element {
        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,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        9,
        15,
        20,
        32,
        7,
        9,
        13,
        14,
        15,
        43,
        8,
        9,
        10,
        33,
        12,
        15,
        34,
        11,
        35,
        36,
        18,
        37,
        38,
        16,
        39,
        40,
        17,
        19,
        20,
        41,
        42,
        21,
        22,
        23,
        25,
        44,
        45,
        24,
        28,
        46,
        47,
        48,
        26,
        49,
        29,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        27,
        59,
        60,
        61,
        62,
        27,
        63,
        30,
        64,
        65,
        66,
        31,
        67,
        68,
        69,
        70,
        32,
        71,
        72
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        double,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 8,
        top 10,
        bottom 9,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 12,
        bottom 15,
        below 34,
        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,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72
        },
        conformers {
          {
            x {
              { -16225, 10, -4 },
              { -14643, 10, -4 },
              { 30273, 10, -4 },
              { -2795, 10, -4 },
              { -7053, 10, -4 },
              { -22484, 10, -4 },
              { 25, 10, -3 },
              { -36999, 10, -4 },
              { -13669, 10, -4 },
              { -16889, 10, -4 },
              { -45219, 10, -4 },
              { 15042, 10, -4 },
              { 6437, 10, -4 },
              { -14177, 10, -4 },
              { -7887, 10, -4 },
              { -59265, 10, -4 },
              { 23476, 10, -4 },
              { -16204, 10, -4 },
              { 20235, 10, -4 },
              { 17756, 10, -4 },
              { -10958, 10, -4 },
              { -9795, 10, -4 },
              { -29248, 10, -4 },
              { 37103, 10, -4 },
              { -67369, 10, -4 },
              { 33862, 10, -4 },
              { 42295, 10, -4 },
              { 18144, 10, -4 },
              { 18274, 10, -4 },
              { 56863, 10, -4 },
              { 31991, 10, -4 },
              { 38876, 10, -4 },
              { -23098, 10, -4 },
              { -3177, 10, -4 },
              { -42254, 10, -4 },
              { -37191, 10, -4 },
              { -23301, 10, -4 },
              { -7006, 10, -4 },
              { -40109, 10, -4 },
              { -45893, 10, -4 },
              { 9531, 10, -4 },
              { 812, 10, -4 },
              { -1366, 10, -4 },
              { -58602, 10, -4 },
              { -64511, 10, -4 },
              { -9467, 10, -4 },
              { -12334, 10, -4 },
              { -26048, 10, -4 },
              { 14067, 10, -4 },
              { -16178, 10, -4 },
              { -206, 10, -4 },
              { -13907, 10, -4 },
              { -14272, 10, -4 },
              { 1095, 10, -4 },
              { -12731, 10, -4 },
              { -34931, 10, -4 },
              { -3244, 10, -3 },
              { -32333, 10, -4 },
              { 43722, 10, -4 },
              { -62551, 10, -4 },
              { -7737, 10, -3 },
              { -68482, 10, -4 },
              { 37786, 10, -4 },
              { 11376, 10, -4 },
              { 13213, 10, -4 },
              { 26219, 10, -4 },
              { 9858, 10, -4 },
              { 58932, 10, -4 },
              { 62794, 10, -4 },
              { 60267, 10, -4 },
              { 36317, 10, -4 },
              { 49354, 10, -4 }
            },
            y {
              { 26533, 10, -4 },
              { -14276, 10, -4 },
              { 14526, 10, -4 },
              { 8062, 10, -4 },
              { -26909, 10, -4 },
              { 12716, 10, -4 },
              { -3945, 10, -4 },
              { 17432, 10, -4 },
              { 16364, 10, -4 },
              { 1841, 10, -3 },
              { 8462, 10, -4 },
              { -7024, 10, -4 },
              { 10716, 10, -4 },
              { -39094, 10, -4 },
              { -15424, 10, -4 },
              { 14142, 10, -4 },
              { -139, 10, -3 },
              { 3364, 10, -3 },
              { -15637, 10, -4 },
              { 19649, 10, -4 },
              { -49682, 10, -4 },
              { -44086, 10, -4 },
              { -36282, 10, -4 },
              { -4367, 10, -4 },
              { 5514, 10, -4 },
              { -18617, 10, -4 },
              { -12981, 10, -4 },
              { 7857, 10, -4 },
              { 32415, 10, -4 },
              { -16173, 10, -4 },
              { 35322, 10, -4 },
              { 24126, 10, -4 },
              { 1851, 10, -4 },
              { -2996, 10, -4 },
              { 17714, 10, -4 },
              { 27703, 10, -4 },
              { 15211, 10, -4 },
              { 14477, 10, -4 },
              { 7581, 10, -4 },
              { -1631, 10, -4 },
              { 1689, 10, -4 },
              { 16376, 10, -4 },
              { -26712, 10, -4 },
              { 24304, 10, -4 },
              { 14812, 10, -4 },
              { 37356, 10, -4 },
              { 37177, 10, -4 },
              { 3819, 10, -3 },
              { -2018, 10, -3 },
              { -59099, 10, -4 },
              { -518, 10, -2 },
              { -46287, 10, -4 },
              { -53851, 10, -4 },
              { -45264, 10, -4 },
              { -37385, 10, -4 },
              { -45565, 10, -4 },
              { -31761, 10, -4 },
              { -29529, 10, -4 },
              { -13, 10, -4 },
              { 4929, 10, -4 },
              { 9743, 10, -4 },
              { -4655, 10, -4 },
              { -25338, 10, -4 },
              { 253, 10, -3 },
              { 16475, 10, -4 },
              { 11891, 10, -4 },
              { 38861, 10, -4 },
              { -24496, 10, -4 },
              { -7507, 10, -4 },
              { -18934, 10, -4 },
              { 44433, 10, -4 },
              { 21537, 10, -4 }
            },
            z {
              { 8718, 10, -4 },
              { 13442, 10, -4 },
              { 13251, 10, -4 },
              { 5087, 10, -4 },
              { -4513, 10, -4 },
              { -9887, 10, -4 },
              { -2621, 10, -4 },
              { -7467, 10, -4 },
              { 217, 10, -3 },
              { -23096, 10, -4 },
              { 1879, 10, -4 },
              { -2731, 10, -4 },
              { 16106, 10, -4 },
              { -1414, 10, -4 },
              { 3235, 10, -4 },
              { 4018, 10, -4 },
              { -12306, 10, -4 },
              { -2302, 10, -3 },
              { 6935, 10, -4 },
              { 11924, 10, -4 },
              { -12024, 10, -4 },
              { 12393, 10, -4 },
              { -1373, 10, -4 },
              { -12213, 10, -4 },
              { 13561, 10, -4 },
              { 7025, 10, -4 },
              { -2549, 10, -4 },
              { -22751, 10, -4 },
              { 6827, 10, -4 },
              { -2453, 10, -4 },
              { 4896, 10, -4 },
              { 8953, 10, -4 },
              { -10955, 10, -4 },
              { -12931, 10, -4 },
              { -17109, 10, -4 },
              { -3625, 10, -4 },
              { -31401, 10, -4 },
              { -25234, 10, -4 },
              { 1154, 10, -3 },
              { -2357, 10, -4 },
              { 21392, 10, -4 },
              { 23659, 10, -4 },
              { -12933, 10, -4 },
              { 8076, 10, -4 },
              { -5584, 10, -4 },
              { -15246, 10, -4 },
              { -32637, 10, -4 },
              { -2161, 10, -3 },
              { 14634, 10, -4 },
              { -9994, 10, -4 },
              { -12353, 10, -4 },
              { -22022, 10, -4 },
              { 14586, 10, -4 },
              { 12888, 10, -4 },
              { 20527, 10, -4 },
              { -53, 10, -4 },
              { -10839, 10, -4 },
              { 6664, 10, -4 },
              { -19662, 10, -4 },
              { 23373, 10, -4 },
              { 14933, 10, -4 },
              { 9666, 10, -4 },
              { 1461, 10, -3 },
              { -29494, 10, -4 },
              { -18212, 10, -4 },
              { -28973, 10, -4 },
              { 4745, 10, -4 },
              { -9252, 10, -4 },
              { -557, 10, -3 },
              { 7585, 10, -4 },
              { 1026, 10, -4 },
              { 9379, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "03158A8E00000004"
              },
              {
                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 { 775695, 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 { 50747, 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 {
                  "1100329 8 18412822473782994682",
                  "11488393 25 17975143037369281035",
                  "11513181 2 17915462920233811279",
                  "11578080 2 18267594678840303468",
                  "12035758 1 18339911641763531360",
                  "12156800 1 17832444350423209733",
                  "13140716 1 18410292519424422107",
                  "13149001 5 18342730806778019148",
                  "13911987 19 18120935006314858556",
                  "14223421 5 18196649825203437482",
                  "14955137 171 17977373937376179699",
                  "16112460 7 18200886175086534131",
                  "16728300 4 17536575323628270986",
                  "20028762 73 18130783430944697007",
                  "20600515 1 17987528026638342656",
                  "20642791 13 17979910833119040999",
                  "20691752 17 18335124415328191021",
                  "20764821 26 18339634633109533827",
                  "20775438 99 18058711602693911319",
                  "20905425 154 17984992741776982020",
                  "21033648 29 18191849168326761300",
                  "23559900 14 18343579651498524138",
                  "25223398 141 17968093067347854709",
                  "3178227 256 18339933602094631771",
                  "350125 39 18335705992222497845",
                  "392239 28 18272662212485252937",
                  "484989 97 18410304622315383427",
                  "6669772 16 18338220627213376288",
                  "7495541 125 18335985263870546641",
                  "81228 2 18044088188491912947"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63097, 10, -2 },
                  { 953, 10, -2 },
                  { 58, 10, -1 },
                  { 177, 10, -2 },
                  { 724, 10, -2 },
                  { 564, 10, -2 },
                  { -77, 10, -2 },
                  { -27, 10, -1 },
                  { 207, 10, -2 },
                  { 149, 10, -2 },
                  { -28, 10, -2 },
                  { 22, 10, -2 },
                  { -96, 10, -2 },
                  { 122, 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 { 130016, 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 { 3631, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              35,
              21,
              24,
              8,
              26,
              22,
              25,
              45,
              48,
              42,
              55,
              27,
              63,
              7,
              43,
              13,
              37,
              56,
              57,
              3,
              59,
              52,
              53,
              11,
              18,
              47,
              58,
              49,
              38,
              33,
              16,
              46,
              14,
              60,
              23,
              61,
              28,
              9,
              64,
              44,
              50,
              15,
              62,
              19,
              30,
              36,
              20,
              1,
              54,
              17,
              41,
              2,
              31,
              5,
              40,
              51,
              39,
              10,
              29,
              32,
              6,
              12,
              34
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.57",
          "12 -0.14",
          "13 0.48",
          "14 0.3",
          "15 0.57",
          "17 -0.14",
          "19 -0.15",
          "2 -0.57",
          "20 -0.04",
          "24 -0.15",
          "26 -0.15",
          "27 -0.14",
          "28 0.14",
          "29 -0.15",
          "3 -0.28",
          "30 0.14",
          "31 -0.15",
          "32 -0.01",
          "4 -0.66",
          "43 0.37",
          "49 0.15",
          "5 -0.73",
          "59 0.15",
          "6 0.06",
          "63 0.15",
          "67 0.15",
          "7 0.5",
          "71 0.15",
          "72 0.15",
          "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 { 13, 10, 0 }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 25 hydrophobe",
          "1 3 acceptor",
          "1 5 donor",
          "4 14 21 22 23 hydrophobe",
          "5 3 20 29 31 32 rings",
          "5 6 8 10 11 16 hydrophobe",
          "6 12 17 19 24 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}