PC-Compounds ::= {
  {
    id {
      id cid 51747595
    },
    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
      },
      element {
        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,
        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,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        37,
        37,
        37
      },
      aid2 {
        14,
        18,
        22,
        31,
        36,
        37,
        7,
        14,
        49,
        13,
        16,
        18,
        8,
        9,
        38,
        10,
        39,
        40,
        11,
        41,
        42,
        12,
        43,
        44,
        12,
        45,
        46,
        47,
        48,
        14,
        15,
        50,
        17,
        19,
        22,
        51,
        52,
        21,
        25,
        20,
        23,
        53,
        26,
        54,
        55,
        24,
        56,
        27,
        24,
        57,
        29,
        58,
        59,
        60,
        28,
        61,
        62,
        30,
        63,
        32,
        33,
        64,
        65,
        66,
        31,
        67,
        68,
        34,
        69,
        35,
        70,
        36,
        71,
        36,
        72,
        73,
        74,
        75
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 6,
        top 14,
        bottom 15,
        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,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { -14713, 10, -4 },
              { 9073, 10, -4 },
              { -308, 10, -3 },
              { 87495, 10, -4 },
              { -33111, 10, -4 },
              { 41, 10, -4 },
              { -41762, 10, -4 },
              { -49696, 10, -4 },
              { -51085, 10, -4 },
              { -60596, 10, -4 },
              { -61981, 10, -4 },
              { -69809, 10, -4 },
              { -13563, 10, -4 },
              { -20211, 10, -4 },
              { -21189, 10, -4 },
              { 1649, 10, -4 },
              { -2086, 10, -3 },
              { 1073, 10, -3 },
              { -28635, 10, -4 },
              { 2478, 10, -3 },
              { -27976, 10, -4 },
              { 1791, 10, -4 },
              { -3575, 10, -3 },
              { -3542, 10, -3 },
              { -12967, 10, -4 },
              { 35657, 10, -4 },
              { 5945, 10, -4 },
              { 49466, 10, -4 },
              { -43024, 10, -4 },
              { 3468, 10, -4 },
              { -2024, 10, -4 },
              { 55953, 10, -4 },
              { 5576, 10, -3 },
              { 68733, 10, -4 },
              { 68541, 10, -4 },
              { 75027, 10, -4 },
              { 93343, 10, -4 },
              { -35311, 10, -4 },
              { -43005, 10, -4 },
              { -54413, 10, -4 },
              { -55864, 10, -4 },
              { -45328, 10, -4 },
              { -56027, 10, -4 },
              { -66487, 10, -4 },
              { -68853, 10, -4 },
              { -57545, 10, -4 },
              { -75556, 10, -4 },
              { -77053, 10, -4 },
              { -3686, 10, -3 },
              { -1374, 10, -3 },
              { -6111, 10, -4 },
              { 11079, 10, -4 },
              { -29037, 10, -4 },
              { 25924, 10, -4 },
              { 26004, 10, -4 },
              { -27731, 10, -4 },
              { -41463, 10, -4 },
              { -14236, 10, -4 },
              { -2282, 10, -4 },
              { -16269, 10, -4 },
              { 34452, 10, -4 },
              { 34576, 10, -4 },
              { 10233, 10, -4 },
              { -51782, 10, -4 },
              { -46689, 10, -4 },
              { -36605, 10, -4 },
              { 5427, 10, -4 },
              { -5542, 10, -4 },
              { 51141, 10, -4 },
              { 50789, 10, -4 },
              { 73734, 10, -4 },
              { 72842, 10, -4 },
              { 94876, 10, -4 },
              { 10324, 10, -3 },
              { 87588, 10, -4 }
            },
            y {
              { -21236, 10, -4 },
              { -13108, 10, -4 },
              { 22339, 10, -4 },
              { -1844, 10, -4 },
              { -19794, 10, -4 },
              { -4693, 10, -4 },
              { -2885, 10, -3 },
              { -21434, 10, -4 },
              { -36372, 10, -4 },
              { -12461, 10, -4 },
              { -27375, 10, -4 },
              { -20194, 10, -4 },
              { -6549, 10, -4 },
              { -16723, 10, -4 },
              { 6489, 10, -4 },
              { 1048, 10, -4 },
              { 14661, 10, -4 },
              { -8298, 10, -4 },
              { 10313, 10, -4 },
              { -5991, 10, -4 },
              { 26656, 10, -4 },
              { 16058, 10, -4 },
              { 22309, 10, -4 },
              { 30482, 10, -4 },
              { 10769, 10, -4 },
              { -10238, 10, -4 },
              { 25245, 10, -4 },
              { -8, 10, -1 },
              { 4331, 10, -3 },
              { 3799, 10, -3 },
              { 35682, 10, -4 },
              { 4174, 10, -4 },
              { -18104, 10, -4 },
              { 6241, 10, -4 },
              { -16038, 10, -4 },
              { -3865, 10, -4 },
              { -12599, 10, -4 },
              { -36205, 10, -4 },
              { -15411, 10, -4 },
              { -28807, 10, -4 },
              { -4462, 10, -3 },
              { -40871, 10, -4 },
              { -4126, 10, -4 },
              { -8067, 10, -4 },
              { -33424, 10, -4 },
              { -19993, 10, -4 },
              { -27537, 10, -4 },
              { -13336, 10, -4 },
              { -15191, 10, -4 },
              { -11281, 10, -4 },
              { -2075, 10, -4 },
              { -2297, 10, -4 },
              { 4381, 10, -4 },
              { -11872, 10, -4 },
              { 4589, 10, -4 },
              { 33077, 10, -4 },
              { 25209, 10, -4 },
              { 18046, 10, -4 },
              { 10466, 10, -4 },
              { 1126, 10, -4 },
              { -20818, 10, -4 },
              { -47, 10, -2 },
              { 23147, 10, -4 },
              { 42806, 10, -4 },
              { 45601, 10, -4 },
              { 51514, 10, -4 },
              { 47647, 10, -4 },
              { 42114, 10, -4 },
              { 12129, 10, -4 },
              { -2762, 10, -3 },
              { 15746, 10, -4 },
              { -24304, 10, -4 },
              { -21412, 10, -4 },
              { -9264, 10, -4 },
              { -14913, 10, -4 }
            },
            z {
              { 13735, 10, -4 },
              { -20715, 10, -4 },
              { 23074, 10, -4 },
              { 7102, 10, -4 },
              { -369, 10, -4 },
              { -1071, 10, -4 },
              { 686, 10, -3 },
              { 17671, 10, -4 },
              { -2696, 10, -4 },
              { 11806, 10, -4 },
              { -8528, 10, -4 },
              { 2421, 10, -4 },
              { -5487, 10, -4 },
              { 3707, 10, -4 },
              { -5876, 10, -4 },
              { 12342, 10, -4 },
              { -17176, 10, -4 },
              { -9474, 10, -4 },
              { 5284, 10, -4 },
              { -4058, 10, -4 },
              { -17317, 10, -4 },
              { 12052, 10, -4 },
              { 5141, 10, -4 },
              { -6158, 10, -4 },
              { -29243, 10, -4 },
              { -13952, 10, -4 },
              { 2693, 10, -4 },
              { -835, 10, -3 },
              { -6307, 10, -4 },
              { 8329, 10, -4 },
              { 20728, 10, -4 },
              { -10426, 10, -4 },
              { -108, 10, -3 },
              { -5237, 10, -4 },
              { 4109, 10, -4 },
              { 2032, 10, -4 },
              { 14433, 10, -4 },
              { 11827, 10, -4 },
              { 23928, 10, -4 },
              { 24294, 10, -4 },
              { 2743, 10, -4 },
              { -10875, 10, -4 },
              { 6351, 10, -4 },
              { 19936, 10, -4 },
              { -14555, 10, -4 },
              { -15311, 10, -4 },
              { 82, 10, -2 },
              { -2116, 10, -4 },
              { -8609, 10, -4 },
              { -15367, 10, -4 },
              { 1934, 10, -3 },
              { 16743, 10, -4 },
              { 14366, 10, -4 },
              { 5121, 10, -4 },
              { -1559, 10, -4 },
              { -2609, 10, -3 },
              { 1392, 10, -3 },
              { -37343, 10, -4 },
              { -26969, 10, -4 },
              { -33219, 10, -4 },
              { -16624, 10, -4 },
              { -23371, 10, -4 },
              { -6998, 10, -4 },
              { 251, 10, -4 },
              { -16371, 10, -4 },
              { -2946, 10, -4 },
              { 3901, 10, -4 },
              { 28661, 10, -4 },
              { -16053, 10, -4 },
              { 615, 10, -4 },
              { -6881, 10, -4 },
              { 966, 10, -3 },
              { 8113, 10, -4 },
              { 1772, 10, -3 },
              { 23461, 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 "03159B0B00000001"
              },
              {
                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 { 935266, 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 { 45674, 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 {
                  "10165383 225 18116711812328832797",
                  "10290309 65 18129952174052336430",
                  "11297750 10 18339635763256229713",
                  "12107698 1 18410577326952700430",
                  "12539745 222 18259982661310033702",
                  "12857493 111 18340767130646150317",
                  "13383668 251 17701521029995530898",
                  "14068700 675 18189054351449849127",
                  "15849732 13 14764358141001896195",
                  "21639891 77 18411136926847838681",
                  "23559900 14 17971193875038196783",
                  "249057 25 17749118798531521094",
                  "5080951 261 18114169814285357191",
                  "5171179 24 18271802492976373089",
                  "5219985 9 18342460382625658266",
                  "5969126 39 18409728491334022039",
                  "6698420 124 17911248213086519145"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 728, 10, 0 },
                  { 1979, 10, -2 },
                  { 472, 10, -2 },
                  { 191, 10, -2 },
                  { 4447, 10, -2 },
                  { 318, 10, -2 },
                  { -3, 10, -1 },
                  { -161, 10, -1 },
                  { 377, 10, -2 },
                  { -903, 10, -2 },
                  { 84, 10, -2 },
                  { -48, 10, -2 },
                  { 83, 10, -2 },
                  { 111, 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 { 1548141, 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 { 4049, 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 {
              1,
              133,
              140,
              46,
              41,
              55,
              56,
              136,
              47,
              84,
              156,
              125,
              83,
              117,
              134,
              22,
              161,
              64,
              73,
              104,
              157,
              58,
              120,
              8,
              127,
              144,
              123,
              92,
              5,
              132,
              38,
              128,
              86,
              42,
              52,
              146,
              116,
              72,
              33,
              121,
              2,
              118,
              102,
              147,
              95,
              138,
              126,
              18,
              7,
              85,
              93,
              89,
              17,
              68,
              142,
              113,
              10,
              100,
              143,
              141,
              67,
              48,
              66,
              31,
              148,
              159,
              90,
              149,
              119,
              50,
              15,
              109,
              112,
              34,
              87,
              96,
              139,
              21,
              13,
              137,
              54,
              81,
              49,
              40,
              57,
              32,
              88,
              39,
              94,
              59,
              36,
              37,
              130,
              30,
              155,
              115,
              80,
              101,
              63,
              154,
              70,
              11,
              3,
              124,
              110,
              23,
              65,
              79,
              43,
              27,
              76,
              98,
              103,
              108,
              29,
              91,
              51,
              160,
              145,
              77,
              135,
              74,
              16,
              106,
              60,
              61,
              105,
              131,
              44,
              9,
              153,
              151,
              150,
              152,
              6,
              107,
              53,
              24,
              35,
              114,
              45,
              28,
              12,
              82,
              19,
              20,
              71,
              69,
              99,
              129,
              122,
              4,
              75,
              78,
              111,
              97,
              158,
              14,
              26,
              25,
              62
            }
          }
        }
      }
    },
    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 {
          "43",
          "1 -0.57",
          "13 0.5",
          "14 0.57",
          "15 -0.14",
          "16 0.48",
          "17 -0.14",
          "18 0.57",
          "19 -0.15",
          "2 -0.57",
          "20 0.06",
          "21 -0.15",
          "22 -0.04",
          "23 -0.15",
          "24 -0.14",
          "25 0.14",
          "26 0.14",
          "27 -0.15",
          "28 -0.14",
          "29 0.14",
          "3 -0.28",
          "30 -0.15",
          "31 -0.01",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.08",
          "37 0.28",
          "4 -0.36",
          "49 0.37",
          "5 -0.73",
          "53 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.66",
          "63 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 0.3",
          "70 0.15",
          "71 0.15",
          "72 0.15"
        }
      },
      {
        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 { 132, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "5 3 22 27 30 31 rings",
          "6 15 17 19 21 23 24 rings",
          "6 28 32 33 34 35 36 rings",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      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 2
    }
  }
}