PC-Compounds ::= {
  {
    id {
      id cid 69689695
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        34,
        34,
        34,
        35,
        35,
        35
      },
      aid2 {
        19,
        32,
        34,
        33,
        35,
        14,
        15,
        19,
        13,
        20,
        46,
        19,
        25,
        26,
        24,
        27,
        24,
        28,
        28,
        62,
        63,
        11,
        12,
        13,
        16,
        14,
        36,
        37,
        15,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        17,
        18,
        21,
        47,
        22,
        48,
        24,
        49,
        50,
        23,
        51,
        23,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        29,
        30,
        29,
        31,
        32,
        60,
        33,
        61,
        33,
        64,
        65,
        66,
        67,
        68,
        69
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 66861, 10, -4 },
              { -59382, 10, -4 },
              { -66473, 10, -4 },
              { 50487, 10, -4 },
              { 7861, 10, -4 },
              { 73515, 10, -4 },
              { -22418, 10, -4 },
              { -18013, 10, -4 },
              { -31888, 10, -4 },
              { 23157, 10, -4 },
              { 34394, 10, -4 },
              { 30446, 10, -4 },
              { 14743, 10, -4 },
              { 44927, 10, -4 },
              { 40542, 10, -4 },
              { 13403, 10, -4 },
              { 7319, 10, -4 },
              { 1067, 10, -3 },
              { 63796, 10, -4 },
              { -3479, 10, -4 },
              { -1499, 10, -4 },
              { 1851, 10, -4 },
              { -4232, 10, -4 },
              { -15449, 10, -4 },
              { 86654, 10, -4 },
              { 72477, 10, -4 },
              { -33117, 10, -4 },
              { -28786, 10, -4 },
              { -36814, 10, -4 },
              { -40912, 10, -4 },
              { -4802, 10, -3 },
              { -52071, 10, -4 },
              { -55631, 10, -4 },
              { -55504, 10, -4 },
              { -69414, 10, -4 },
              { 30566, 10, -4 },
              { 39636, 10, -4 },
              { 3598, 10, -3 },
              { 23583, 10, -4 },
              { 21069, 10, -4 },
              { 7676, 10, -4 },
              { 40613, 10, -4 },
              { 52563, 10, -4 },
              { 45433, 10, -4 },
              { 35678, 10, -4 },
              { 14388, 10, -4 },
              { 886, 10, -3 },
              { 15077, 10, -4 },
              { -6361, 10, -4 },
              { -822, 10, -4 },
              { -6301, 10, -4 },
              { -309, 10, -4 },
              { -11128, 10, -4 },
              { 9014, 10, -3 },
              { 86278, 10, -4 },
              { 93569, 10, -4 },
              { 81365, 10, -4 },
              { 63813, 10, -4 },
              { 72259, 10, -4 },
              { -38273, 10, -4 },
              { -5043, 10, -3 },
              { -41626, 10, -4 },
              { -25462, 10, -4 },
              { -45282, 10, -4 },
              { -56278, 10, -4 },
              { -62272, 10, -4 },
              { -78355, 10, -4 },
              { -71901, 10, -4 },
              { -61402, 10, -4 }
            },
            y {
              { 8715, 10, -4 },
              { -20868, 10, -4 },
              { -6678, 10, -4 },
              { -3276, 10, -4 },
              { 14107, 10, -4 },
              { -4971, 10, -4 },
              { 8314, 10, -4 },
              { 26534, 10, -4 },
              { 30297, 10, -4 },
              { 5558, 10, -4 },
              { 2901, 10, -4 },
              { 9775, 10, -4 },
              { 17507, 10, -4 },
              { -7221, 10, -4 },
              { -753, 10, -4 },
              { -6203, 10, -4 },
              { -8013, 10, -4 },
              { -15022, 10, -4 },
              { 659, 10, -4 },
              { 22977, 10, -4 },
              { -1864, 10, -3 },
              { -2565, 10, -3 },
              { -27459, 10, -4 },
              { 19023, 10, -4 },
              { 1255, 10, -4 },
              { -18256, 10, -4 },
              { 4724, 10, -4 },
              { 22668, 10, -4 },
              { 11806, 10, -4 },
              { -6212, 10, -4 },
              { 7961, 10, -4 },
              { -10098, 10, -4 },
              { -3005, 10, -4 },
              { -33606, 10, -4 },
              { 1147, 10, -4 },
              { -312, 10, -4 },
              { 12377, 10, -4 },
              { 19086, 10, -4 },
              { 12285, 10, -4 },
              { 26332, 10, -4 },
              { 20249, 10, -4 },
              { -17226, 10, -4 },
              { -7457, 10, -4 },
              { 2573, 10, -4 },
              { -10302, 10, -4 },
              { 14912, 10, -4 },
              { -132, 10, -3 },
              { -13983, 10, -4 },
              { 22243, 10, -4 },
              { 33485, 10, -4 },
              { -20011, 10, -4 },
              { -32499, 10, -4 },
              { -35711, 10, -4 },
              { 918, 10, -4 },
              { 11676, 10, -4 },
              { -4269, 10, -4 },
              { -24015, 10, -4 },
              { -238, 10, -2 },
              { -17272, 10, -4 },
              { -11883, 10, -4 },
              { 13632, 10, -4 },
              { 32004, 10, -4 },
              { 37854, 10, -4 },
              { -36024, 10, -4 },
              { -33775, 10, -4 },
              { -4115, 10, -3 },
              { -3178, 10, -4 },
              { 11484, 10, -4 },
              { 525, 10, -4 }
            },
            z {
              { 16815, 10, -4 },
              { -10045, 10, -4 },
              { 1277, 10, -3 },
              { 59, 10, -2 },
              { -18727, 10, -4 },
              { -478, 10, -4 },
              { -17103, 10, -4 },
              { -1961, 10, -4 },
              { 16662, 10, -4 },
              { -1352, 10, -4 },
              { -11833, 10, -4 },
              { 11773, 10, -4 },
              { -639, 10, -3 },
              { -7102, 10, -4 },
              { 1632, 10, -3 },
              { 818, 10, -4 },
              { 13238, 10, -4 },
              { -9639, 10, -4 },
              { 7931, 10, -4 },
              { -21024, 10, -4 },
              { 15203, 10, -4 },
              { -7675, 10, -4 },
              { 4746, 10, -4 },
              { -12791, 10, -4 },
              { -1288, 10, -4 },
              { -6484, 10, -4 },
              { -9792, 10, -4 },
              { 5127, 10, -4 },
              { 1757, 10, -4 },
              { -13486, 10, -4 },
              { 9323, 10, -4 },
              { -6015, 10, -4 },
              { 5402, 10, -4 },
              { -4933, 10, -4 },
              { 24333, 10, -4 },
              { -21568, 10, -4 },
              { -13784, 10, -4 },
              { 9843, 10, -4 },
              { 19911, 10, -4 },
              { -8022, 10, -4 },
              { 1544, 10, -4 },
              { -6041, 10, -4 },
              { -14871, 10, -4 },
              { 25535, 10, -4 },
              { 18574, 10, -4 },
              { -26519, 10, -4 },
              { 21612, 10, -4 },
              { -19487, 10, -4 },
              { -31582, 10, -4 },
              { -19327, 10, -4 },
              { 24848, 10, -4 },
              { -15822, 10, -4 },
              { 6264, 10, -4 },
              { -1165, 10, -3 },
              { 2004, 10, -4 },
              { 5141, 10, -4 },
              { -3689, 10, -4 },
              { -2836, 10, -4 },
              { -1737, 10, -3 },
              { -224, 10, -2 },
              { 18223, 10, -4 },
              { 18834, 10, -4 },
              { 1875, 10, -3 },
              { -8013, 10, -4 },
              { 5984, 10, -4 },
              { -9036, 10, -4 },
              { 28945, 10, -4 },
              { 21697, 10, -4 },
              { 31777, 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 "0427615F00000009"
              },
              {
                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 { 1393597, 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 { 61077, 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 {
                  "10076449 9 18409732855521570820",
                  "10165383 225 15554447388654086973",
                  "10815517 723 18409724101402860679",
                  "11007060 377 17821728347433121280",
                  "12035758 1 18410846677706265720",
                  "12104220 1 18342453746779996336",
                  "12106331 60 17894349951743244697",
                  "12166972 35 16153434969230560375",
                  "13782708 43 18265044744473127070",
                  "14068700 675 18409448132943429997",
                  "14117953 113 18260539027294829847",
                  "14279260 333 17345474778772685570",
                  "14705955 166 16629979716048382665",
                  "14849402 71 18058727043756071984",
                  "14856354 85 17632568383616331956",
                  "15183329 4 18040992952055044442",
                  "15297060 5 18202847652191113339",
                  "16112460 7 18334582386282164276",
                  "17349148 13 18114186349961855589",
                  "18608769 82 18272370888542182454",
                  "20028762 73 18410289250321723047",
                  "21796203 349 17897194440186298857",
                  "25019877 29 18060140959209828518",
                  "3383291 50 18186802500075600330",
                  "392239 28 18271806847951813953",
                  "4098825 35 17703789219852712906",
                  "463206 1 18263934409659237835",
                  "469060 322 18114177510655689501",
                  "6287921 2 18269846333004954607",
                  "9896288 288 18059577936779648945"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67279, 10, -2 },
                  { 1934, 10, -2 },
                  { 294, 10, -2 },
                  { 185, 10, -2 },
                  { 1916, 10, -2 },
                  { 48, 10, -2 },
                  { -28, 10, -2 },
                  { 566, 10, -2 },
                  { -535, 10, -2 },
                  { -346, 10, -2 },
                  { 5, 10, -1 },
                  { -123, 10, -2 },
                  { -51, 10, -2 },
                  { -48, 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 { 1438194, 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 { 3718, 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 {
              9,
              107,
              44,
              86,
              177,
              66,
              73,
              200,
              112,
              163,
              29,
              152,
              40,
              150,
              146,
              193,
              195,
              127,
              194,
              28,
              202,
              31,
              106,
              187,
              53,
              75,
              185,
              154,
              84,
              11,
              128,
              18,
              109,
              80,
              68,
              92,
              97,
              101,
              186,
              136,
              48,
              157,
              173,
              45,
              56,
              55,
              176,
              104,
              113,
              2,
              171,
              172,
              81,
              24,
              32,
              130,
              165,
              175,
              145,
              105,
              20,
              12,
              69,
              98,
              60,
              54,
              76,
              131,
              37,
              87,
              122,
              183,
              110,
              74,
              1,
              63,
              88,
              123,
              138,
              155,
              117,
              26,
              190,
              103,
              148,
              49,
              126,
              133,
              184,
              89,
              64,
              111,
              162,
              114,
              58,
              169,
              99,
              14,
              137,
              5,
              70,
              93,
              7,
              197,
              147,
              46,
              6,
              79,
              160,
              4,
              196,
              36,
              125,
              188,
              141,
              8,
              192,
              10,
              167,
              151,
              78,
              59,
              199,
              166,
              35,
              25,
              65,
              201,
              15,
              129,
              61,
              22,
              156,
              67,
              72,
              62,
              19,
              119,
              168,
              170,
              179,
              23,
              91,
              51,
              95,
              120,
              77,
              100,
              115,
              178,
              118,
              96,
              161,
              52,
              85,
              158,
              174,
              33,
              164,
              42,
              153,
              121,
              191,
              41,
              47,
              180,
              140,
              34,
              30,
              135,
              90,
              143,
              132,
              134,
              16,
              124,
              38,
              94,
              181,
              189,
              142,
              182,
              102,
              139,
              21,
              83,
              198,
              43,
              108,
              39,
              116,
              57,
              144,
              27,
              159,
              17,
              71,
              50,
              149,
              13,
              82,
              3
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.57",
          "10 0.14",
          "13 0.27",
          "14 0.3",
          "15 0.3",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 0.69",
          "2 -0.36",
          "20 0.41",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.48",
          "25 0.3",
          "26 0.3",
          "27 0.31",
          "28 0.41",
          "3 -0.36",
          "30 -0.15",
          "31 -0.15",
          "32 0.08",
          "33 0.08",
          "34 0.28",
          "35 0.28",
          "4 -0.66",
          "46 0.36",
          "47 0.15",
          "48 0.15",
          "5 -0.9",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.4",
          "63 0.4",
          "7 -0.62",
          "8 -0.62",
          "9 -0.9"
        }
      },
      {
        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 { 102, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 9 donor",
          "3 7 8 24 cation",
          "3 8 9 28 cation",
          "6 16 17 18 21 22 23 rings",
          "6 27 29 30 31 32 33 rings",
          "6 4 10 11 12 14 15 rings",
          "6 7 8 24 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 13
    }
  }
}