PC-Compounds ::= {
  {
    id {
      id cid 56592962
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        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,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        17,
        18,
        19,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        23,
        28,
        11,
        20,
        9,
        10,
        11,
        7,
        12,
        22,
        16,
        20,
        43,
        8,
        24,
        13,
        34,
        35,
        14,
        15,
        12,
        36,
        37,
        21,
        23,
        18,
        38,
        19,
        39,
        18,
        19,
        20,
        25,
        26,
        40,
        41,
        42,
        28,
        44,
        24,
        45,
        46,
        27,
        47,
        48,
        49,
        50,
        51,
        52,
        29,
        30,
        53,
        31,
        54,
        32,
        55,
        33,
        56,
        33,
        57,
        58
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -7144, 10, -4 },
              { 5445, 10, -4 },
              { -45618, 10, -4 },
              { -6034, 10, -4 },
              { 30705, 10, -4 },
              { -53354, 10, -4 },
              { 36039, 10, -4 },
              { 45847, 10, -4 },
              { -6036, 10, -4 },
              { -17826, 10, -4 },
              { 5805, 10, -4 },
              { 19211, 10, -4 },
              { -8867, 10, -4 },
              { -17297, 10, -4 },
              { -30142, 10, -4 },
              { -41397, 10, -4 },
              { -69367, 10, -4 },
              { -29082, 10, -4 },
              { -41927, 10, -4 },
              { -54664, 10, -4 },
              { -19894, 10, -4 },
              { 3693, 10, -3 },
              { -1119, 10, -4 },
              { 46522, 10, -4 },
              { -75282, 10, -4 },
              { -70914, 10, -4 },
              { 55839, 10, -4 },
              { -20155, 10, -4 },
              { 52362, 10, -4 },
              { 68412, 10, -4 },
              { 61461, 10, -4 },
              { 7751, 10, -3 },
              { 74034, 10, -4 },
              { -13172, 10, -4 },
              { 3589, 10, -4 },
              { 21797, 10, -4 },
              { 19268, 10, -4 },
              { -7864, 10, -4 },
              { -31223, 10, -4 },
              { -74944, 10, -4 },
              { -2785, 10, -3 },
              { -51467, 10, -4 },
              { -61879, 10, -4 },
              { -27281, 10, -4 },
              { 3407, 10, -3 },
              { 7773, 10, -4 },
              { -85856, 10, -4 },
              { -74521, 10, -4 },
              { -69963, 10, -4 },
              { -66476, 10, -4 },
              { -81485, 10, -4 },
              { -65946, 10, -4 },
              { -27361, 10, -4 },
              { 42609, 10, -4 },
              { 71351, 10, -4 },
              { 58749, 10, -4 },
              { 87304, 10, -4 },
              { 81117, 10, -4 }
            },
            y {
              { 37953, 10, -4 },
              { 0, 10, 0 },
              { -32812, 10, -4 },
              { 16676, 10, -4 },
              { 7424, 10, -4 },
              { -11356, 10, -4 },
              { 1742, 10, -4 },
              { -6235, 10, -4 },
              { 31532, 10, -4 },
              { 9699, 10, -4 },
              { 10363, 10, -4 },
              { 17139, 10, -4 },
              { 35487, 10, -4 },
              { -3753, 10, -4 },
              { 1617, 10, -3 },
              { -4266, 10, -4 },
              { -28536, 10, -4 },
              { -10736, 10, -4 },
              { 9187, 10, -4 },
              { -24685, 10, -4 },
              { 43606, 10, -4 },
              { 3257, 10, -4 },
              { 31717, 10, -4 },
              { -542, 10, -3 },
              { -33384, 10, -4 },
              { -39255, 10, -4 },
              { -12564, 10, -4 },
              { 45728, 10, -4 },
              { -16238, 10, -4 },
              { -15866, 10, -4 },
              { -23214, 10, -4 },
              { -22843, 10, -4 },
              { -26517, 10, -4 },
              { 35945, 10, -4 },
              { 35797, 10, -4 },
              { 23798, 10, -4 },
              { 22633, 10, -4 },
              { -9013, 10, -4 },
              { 2648, 10, -3 },
              { -19688, 10, -4 },
              { -21093, 10, -4 },
              { 14319, 10, -4 },
              { -5901, 10, -4 },
              { 47743, 10, -4 },
              { 6766, 10, -4 },
              { 25581, 10, -4 },
              { -35979, 10, -4 },
              { -2562, 10, -3 },
              { -4221, 10, -3 },
              { -35919, 10, -4 },
              { -41462, 10, -4 },
              { -48588, 10, -4 },
              { 51479, 10, -4 },
              { -13919, 10, -4 },
              { -13074, 10, -4 },
              { -26099, 10, -4 },
              { -2541, 10, -3 },
              { -31953, 10, -4 }
            },
            z {
              { 3059, 10, -3 },
              { -22874, 10, -4 },
              { 5121, 10, -4 },
              { -10909, 10, -4 },
              { -12346, 10, -4 },
              { -361, 10, -4 },
              { -23283, 10, -4 },
              { -19198, 10, -4 },
              { -9128, 10, -4 },
              { -8281, 10, -4 },
              { -16185, 10, -4 },
              { -13543, 10, -4 },
              { 5076, 10, -4 },
              { -4631, 10, -4 },
              { -9302, 10, -4 },
              { -3022, 10, -4 },
              { 5346, 10, -4 },
              { -2001, 10, -4 },
              { -6672, 10, -4 },
              { 3432, 10, -4 },
              { 9016, 10, -4 },
              { -984, 10, -4 },
              { 15825, 10, -4 },
              { -5566, 10, -4 },
              { -7878, 10, -4 },
              { 16115, 10, -4 },
              { 2558, 10, -4 },
              { 22623, 10, -4 },
              { 15558, 10, -4 },
              { -2496, 10, -4 },
              { 23503, 10, -4 },
              { 5448, 10, -4 },
              { 18449, 10, -4 },
              { -16177, 10, -4 },
              { -12102, 10, -4 },
              { -21833, 10, -4 },
              { -4114, 10, -4 },
              { -3447, 10, -4 },
              { -12469, 10, -4 },
              { 8665, 10, -4 },
              { 828, 10, -4 },
              { -7583, 10, -4 },
              { -1422, 10, -4 },
              { 2269, 10, -4 },
              { 8836, 10, -4 },
              { 15857, 10, -4 },
              { -6724, 10, -4 },
              { -15566, 10, -4 },
              { -11598, 10, -4 },
              { 25558, 10, -4 },
              { 17926, 10, -4 },
              { 13242, 10, -4 },
              { 28266, 10, -4 },
              { 19765, 10, -4 },
              { -12586, 10, -4 },
              { 33617, 10, -4 },
              { 1517, 10, -4 },
              { 24633, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "035F8A4200000001"
              },
              {
                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 { 95611, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 40597, 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 {
                  "10049733 135 18130493236471732697",
                  "10074138 170 17985836934436729809",
                  "10319688 67 17771625650902062993",
                  "10622 236 18040712571857034206",
                  "11062273 23 18058455305253669997",
                  "11136131 41 17695627746972715225",
                  "11297750 10 18337382860026476293",
                  "11399510 152 17916005890606032890",
                  "11456790 92 18338531815570529915",
                  "12758862 65 18272094958210333458",
                  "12788726 201 18271540748884371276",
                  "12988421 55 14835825246093432428",
                  "13782708 43 18189899902246870959",
                  "14068700 675 18334857216674754074",
                  "15131766 46 13901038060649406176",
                  "15347590 135 18268700779633805520",
                  "15803439 3 13045941317623674289",
                  "16993427 108 18410285939239391599",
                  "19315092 285 18333450962978430580",
                  "19841028 212 18040713705506997050",
                  "21033648 144 15122638352010544628",
                  "21033648 29 16128108767146806563",
                  "21344244 78 16915959520557034105",
                  "21585483 132 17168410594161386666",
                  "21639891 77 18413102849744423665",
                  "21792965 20 18193245664500830611",
                  "23523787 8 13767920264878152665",
                  "23569943 247 18262241136047067499",
                  "25025965 108 16373235990020275130",
                  "27425 322 11671789264493603901",
                  "32027 91 18195805404953882087",
                  "3418910 222 18343301458452750504",
                  "3886686 26 17691973656835902414",
                  "406291 66 18186235143127406962",
                  "42767 28 16081086017306607963",
                  "437795 139 18261667091696241352",
                  "439807 62 17967533497586871151",
                  "474113 269 18335972169417783623",
                  "484985 159 18263640671823474881",
                  "5104073 3 18271251603053910641",
                  "57035037 87 14548444771246045585",
                  "5718773 13 18187081775680921439",
                  "5874358 3 18057589070912698519",
                  "6636798 310 18337379475338753906",
                  "6697151 62 18199460147259968109",
                  "96874 4 17822003186590907946",
                  "9896288 288 18127693729554231334",
                  "9981440 41 16985736507961427436"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 64633, 10, -2 },
                  { 2036, 10, -2 },
                  { 622, 10, -2 },
                  { 237, 10, -2 },
                  { 1307, 10, -2 },
                  { 407, 10, -2 },
                  { 82, 10, -2 },
                  { -3678, 10, -2 },
                  { 698, 10, -2 },
                  { -984, 10, -2 },
                  { 513, 10, -2 },
                  { 187, 10, -2 },
                  { 132, 10, -2 },
                  { -187, 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 { 137624, 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 { 3618, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              73,
              135,
              78,
              104,
              98,
              87,
              151,
              203,
              20,
              90,
              27,
              88,
              110,
              174,
              136,
              161,
              144,
              124,
              146,
              122,
              177,
              40,
              190,
              41,
              127,
              130,
              148,
              178,
              206,
              17,
              189,
              175,
              92,
              81,
              111,
              145,
              185,
              33,
              100,
              30,
              169,
              89,
              57,
              117,
              79,
              65,
              59,
              93,
              172,
              183,
              82,
              53,
              120,
              11,
              109,
              116,
              131,
              46,
              101,
              198,
              194,
              56,
              29,
              97,
              134,
              193,
              132,
              197,
              60,
              6,
              64,
              108,
              165,
              39,
              182,
              84,
              32,
              51,
              204,
              75,
              114,
              86,
              45,
              150,
              200,
              62,
              123,
              209,
              50,
              96,
              26,
              94,
              160,
              35,
              138,
              105,
              129,
              205,
              140,
              67,
              55,
              181,
              118,
              13,
              187,
              125,
              70,
              28,
              137,
              164,
              207,
              170,
              44,
              69,
              168,
              113,
              196,
              31,
              141,
              19,
              157,
              167,
              68,
              180,
              173,
              147,
              166,
              63,
              208,
              91,
              76,
              201,
              85,
              48,
              188,
              195,
              192,
              36,
              149,
              74,
              49,
              159,
              107,
              14,
              115,
              128,
              25,
              163,
              143,
              71,
              38,
              179,
              9,
              199,
              54,
              155,
              34,
              103,
              8,
              22,
              176,
              106,
              7,
              153,
              15,
              24,
              184,
              2,
              186,
              112,
              3,
              156,
              43,
              42,
              142,
              61,
              121,
              126,
              66,
              18,
              95,
              80,
              139,
              77,
              83,
              47,
              99,
              72,
              133,
              162,
              37,
              21,
              58,
              10,
              5,
              158,
              191,
              154,
              171,
              202,
              23,
              16,
              102,
              4,
              12,
              52,
              119,
              152
            }
          }
        }
      }
    },
    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 -0.08",
          "10 0.12",
          "11 0.57",
          "12 0.32",
          "13 -0.18",
          "14 -0.15",
          "15 -0.15",
          "16 0.12",
          "17 0.06",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.57",
          "21 -0.15",
          "22 -0.3",
          "23 -0.11",
          "24 0.17",
          "27 0.05",
          "28 -0.11",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.48",
          "41 0.15",
          "42 0.15",
          "43 0.37",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 0.31",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.55",
          "7 -0.42",
          "8 -0.23",
          "9 0.48"
        }
      },
      {
        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 { 1, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 donor",
          "3 17 25 26 hydrophobe",
          "5 1 13 21 23 28 rings",
          "5 5 7 8 22 24 rings",
          "6 10 14 15 16 18 19 rings",
          "6 27 29 30 31 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 3
    }
  }
}