PC-Compounds ::= {
  {
    id {
      id cid 70678408
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        36,
        36,
        36
      },
      aid2 {
        15,
        24,
        18,
        24,
        25,
        59,
        23,
        25,
        35,
        36,
        9,
        10,
        13,
        23,
        28,
        52,
        11,
        37,
        38,
        12,
        39,
        40,
        14,
        16,
        17,
        20,
        21,
        41,
        42,
        15,
        25,
        18,
        19,
        43,
        22,
        23,
        19,
        44,
        26,
        45,
        30,
        46,
        27,
        47,
        48,
        49,
        27,
        50,
        51,
        29,
        53,
        54,
        31,
        32,
        55,
        56,
        33,
        57,
        34,
        58,
        35,
        60,
        35,
        61,
        62,
        63,
        64
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 1333, 10, -3 },
              { 3501, 10, -3 },
              { -14405, 10, -4 },
              { -23784, 10, -4 },
              { -11905, 10, -4 },
              { 44447, 10, -4 },
              { -10875, 10, -4 },
              { -12928, 10, -4 },
              { -414, 10, -4 },
              { -2247, 10, -3 },
              { 9152, 10, -4 },
              { -31154, 10, -4 },
              { -6062, 10, -4 },
              { 5629, 10, -4 },
              { 14967, 10, -4 },
              { 21802, 10, -4 },
              { -31003, 10, -4 },
              { 27347, 10, -4 },
              { 31073, 10, -4 },
              { -3947, 10, -3 },
              { -14383, 10, -4 },
              { -39167, 10, -4 },
              { -22414, 10, -4 },
              { 26067, 10, -4 },
              { -7397, 10, -4 },
              { -47635, 10, -4 },
              { -47484, 10, -4 },
              { -3854, 10, -4 },
              { 8986, 10, -4 },
              { -21283, 10, -4 },
              { 186, 10, -2 },
              { 11293, 10, -4 },
              { 30519, 10, -4 },
              { 23211, 10, -4 },
              { 32824, 10, -4 },
              { 53829, 10, -4 },
              { -4189, 10, -4 },
              { 4937, 10, -4 },
              { -29002, 10, -4 },
              { -19306, 10, -4 },
              { 4073, 10, -4 },
              { -543, 10, -3 },
              { 24565, 10, -4 },
              { 40843, 10, -4 },
              { -39682, 10, -4 },
              { -14746, 10, -4 },
              { -39199, 10, -4 },
              { 24339, 10, -4 },
              { 30848, 10, -4 },
              { -54101, 10, -4 },
              { -53843, 10, -4 },
              { -122, 10, -2 },
              { -1804, 10, -4 },
              { -8839, 10, -4 },
              { -27116, 10, -4 },
              { -21254, 10, -4 },
              { 1689, 10, -3 },
              { 3879, 10, -4 },
              { -23172, 10, -4 },
              { 37537, 10, -4 },
              { 24945, 10, -4 },
              { 57472, 10, -4 },
              { 49767, 10, -4 },
              { 62469, 10, -4 }
            },
            y {
              { 39846, 10, -4 },
              { 40388, 10, -4 },
              { 31453, 10, -4 },
              { -31806, 10, -4 },
              { 10779, 10, -4 },
              { -2672, 10, -3 },
              { 4559, 10, -4 },
              { -24284, 10, -4 },
              { -288, 10, -4 },
              { -4486, 10, -4 },
              { 10513, 10, -4 },
              { -2398, 10, -4 },
              { 6285, 10, -4 },
              { 20098, 10, -4 },
              { 29767, 10, -4 },
              { 10829, 10, -4 },
              { -1142, 10, -3 },
              { 30077, 10, -4 },
              { 20733, 10, -4 },
              { 8791, 10, -4 },
              { 1619, 10, -3 },
              { -9253, 10, -4 },
              { -23183, 10, -4 },
              { 46537, 10, -4 },
              { 20008, 10, -4 },
              { 10959, 10, -4 },
              { 1937, 10, -4 },
              { -35461, 10, -4 },
              { -33156, 10, -4 },
              { 13257, 10, -4 },
              { -2449, 10, -3 },
              { -39661, 10, -4 },
              { -22332, 10, -4 },
              { -37503, 10, -4 },
              { -28839, 10, -4 },
              { -17723, 10, -4 },
              { -4501, 10, -4 },
              { -8675, 10, -4 },
              { -2496, 10, -4 },
              { -14838, 10, -4 },
              { 10432, 10, -4 },
              { -336, 10, -3 },
              { 3341, 10, -4 },
              { 20997, 10, -4 },
              { 15916, 10, -4 },
              { 26371, 10, -4 },
              { -16207, 10, -4 },
              { 56929, 10, -4 },
              { 46491, 10, -4 },
              { 19677, 10, -4 },
              { 3624, 10, -4 },
              { -16816, 10, -4 },
              { -36861, 10, -4 },
              { -44565, 10, -4 },
              { 20897, 10, -4 },
              { 3268, 10, -4 },
              { -19348, 10, -4 },
              { -46415, 10, -4 },
              { 31287, 10, -4 },
              { -15458, 10, -4 },
              { -42587, 10, -4 },
              { -21446, 10, -4 },
              { -7581, 10, -4 },
              { -1722, 10, -3 }
            },
            z {
              { -1761, 10, -3 },
              { -71, 10, -2 },
              { -9737, 10, -4 },
              { 2848, 10, -4 },
              { -18847, 10, -4 },
              { 10528, 10, -4 },
              { 16558, 10, -4 },
              { -16211, 10, -4 },
              { 7938, 10, -4 },
              { 16491, 10, -4 },
              { 4033, 10, -4 },
              { 4422, 10, -4 },
              { 30347, 10, -4 },
              { -5499, 10, -4 },
              { -8612, 10, -4 },
              { 10163, 10, -4 },
              { -6214, 10, -4 },
              { -2611, 10, -4 },
              { 6832, 10, -4 },
              { 396, 10, -3 },
              { 37896, 10, -4 },
              { -17314, 10, -4 },
              { -5993, 10, -4 },
              { -16596, 10, -4 },
              { -11996, 10, -4 },
              { -7141, 10, -4 },
              { -17777, 10, -4 },
              { -17494, 10, -4 },
              { -10064, 10, -4 },
              { 48976, 10, -4 },
              { -15268, 10, -4 },
              { 2058, 10, -4 },
              { -8351, 10, -4 },
              { 8974, 10, -4 },
              { 377, 10, -3 },
              { 4641, 10, -4 },
              { -1365, 10, -4 },
              { 12616, 10, -4 },
              { 25103, 10, -4 },
              { 18056, 10, -4 },
              { 3056, 10, -3 },
              { 35565, 10, -4 },
              { 17549, 10, -4 },
              { 11522, 10, -4 },
              { 12165, 10, -4 },
              { 34094, 10, -4 },
              { -2567, 10, -3 },
              { -1357, 10, -3 },
              { -26459, 10, -4 },
              { -7506, 10, -4 },
              { -26418, 10, -4 },
              { -23063, 10, -4 },
              { -28169, 10, -4 },
              { -13971, 10, -4 },
              { 53999, 10, -4 },
              { 53194, 10, -4 },
              { -2469, 10, -3 },
              { 6243, 10, -4 },
              { -14137, 10, -4 },
              { -12949, 10, -4 },
              { 18419, 10, -4 },
              { -4994, 10, -4 },
              { 3901, 10, -4 },
              { 11347, 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 "0436778800000001"
              },
              {
                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 { 112812, 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 { 71262, 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 {
                  "10838868 49 17105051081622381954",
                  "11434127 23 15723314987920351349",
                  "11578080 2 15287934561452296774",
                  "12156800 1 15958293374517802514",
                  "12422481 6 17982415413639323106",
                  "12608794 3 18194701280024152889",
                  "12788726 201 17469896484316639758",
                  "133893 2 18267330709859861928",
                  "14068700 675 17916287381986814282",
                  "14840074 17 18339928113047792766",
                  "15439362 3 18335411379268078133",
                  "15463212 79 17689712386550419925",
                  "18336668 15 18058990831471504859",
                  "20764821 26 17905327330059318822",
                  "3380486 145 17906746795317891592",
                  "3493558 16 17484512344467891313",
                  "35225 105 17410501304455187974",
                  "376196 1 17534040141972719069",
                  "469060 322 18051421668845339755",
                  "57527452 28 17185622632402174967"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69569, 10, -2 },
                  { 765, 10, -2 },
                  { 628, 10, -2 },
                  { 309, 10, -2 },
                  { 1, 10, -1 },
                  { 161, 10, -2 },
                  { -451, 10, -2 },
                  { -222, 10, -2 },
                  { 81, 10, -2 },
                  { -684, 10, -2 },
                  { 32, 10, -1 },
                  { 28, 10, -1 },
                  { 208, 10, -2 },
                  { -237, 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 { 1508734, 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 { 3803, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              88,
              26,
              67,
              79,
              17,
              56,
              108,
              2,
              139,
              131,
              150,
              84,
              155,
              43,
              55,
              24,
              163,
              25,
              13,
              72,
              63,
              147,
              165,
              57,
              130,
              21,
              105,
              49,
              70,
              89,
              76,
              143,
              50,
              116,
              126,
              129,
              81,
              145,
              133,
              82,
              161,
              90,
              138,
              85,
              172,
              23,
              169,
              142,
              47,
              101,
              39,
              164,
              22,
              110,
              103,
              104,
              134,
              124,
              34,
              117,
              59,
              148,
              146,
              107,
              154,
              78,
              157,
              93,
              37,
              171,
              141,
              46,
              62,
              113,
              137,
              158,
              4,
              11,
              48,
              121,
              8,
              97,
              35,
              151,
              32,
              144,
              140,
              10,
              100,
              64,
              28,
              94,
              98,
              29,
              54,
              77,
              20,
              60,
              68,
              153,
              114,
              71,
              162,
              120,
              115,
              41,
              160,
              5,
              99,
              42,
              44,
              106,
              168,
              87,
              128,
              170,
              136,
              38,
              96,
              166,
              45,
              123,
              51,
              36,
              14,
              75,
              65,
              152,
              73,
              9,
              15,
              156,
              69,
              19,
              83,
              3,
              86,
              127,
              102,
              132,
              91,
              58,
              173,
              122,
              149,
              16,
              12,
              6,
              53,
              33,
              119,
              61,
              80,
              27,
              40,
              112,
              66,
              31,
              109,
              95,
              118,
              7,
              111,
              18,
              135,
              159,
              125,
              167,
              30,
              92,
              52,
              74
            }
          }
        }
      }
    },
    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 {
          "51",
          "1 -0.36",
          "10 0.41",
          "11 -0.14",
          "12 -0.14",
          "13 0.41",
          "14 0.09",
          "15 0.08",
          "16 -0.15",
          "17 0.09",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.29",
          "22 -0.15",
          "23 0.54",
          "24 0.56",
          "25 0.63",
          "26 -0.15",
          "27 -0.15",
          "28 0.44",
          "29 -0.14",
          "3 -0.65",
          "30 -0.3",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 0.08",
          "36 0.28",
          "4 -0.57",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.37",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.5",
          "6 -0.36",
          "60 0.15",
          "61 0.15",
          "7 -0.81",
          "8 -0.73",
          "9 0.41"
        }
      },
      {
        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 { 126, 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 {
          "14",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 30 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 8 donor",
          "3 3 5 25 anion",
          "5 1 2 15 18 24 rings",
          "6 11 14 15 16 18 19 rings",
          "6 12 17 20 22 26 27 rings",
          "6 29 31 32 33 34 35 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 2
    }
  }
}