PC-Compounds ::= {
  {
    id {
      id cid 70766956
    },
    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
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        25,
        29,
        27,
        30,
        6,
        7,
        11,
        9,
        10,
        13,
        14,
        17,
        8,
        31,
        32,
        9,
        33,
        34,
        10,
        35,
        36,
        37,
        38,
        39,
        40,
        12,
        41,
        42,
        14,
        15,
        43,
        44,
        45,
        18,
        16,
        46,
        17,
        19,
        20,
        21,
        23,
        24,
        47,
        22,
        48,
        25,
        49,
        24,
        28,
        26,
        50,
        51,
        27,
        27,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -30058, 10, -4 },
              { -35477, 10, -4 },
              { -11746, 10, -4 },
              { -26803, 10, -4 },
              { 21112, 10, -4 },
              { -25195, 10, -4 },
              { -6717, 10, -4 },
              { -35943, 10, -4 },
              { -15022, 10, -4 },
              { -38461, 10, -4 },
              { -2343, 10, -4 },
              { 10027, 10, -4 },
              { -30375, 10, -4 },
              { 10176, 10, -4 },
              { 21878, 10, -4 },
              { 33443, 10, -4 },
              { 32599, 10, -4 },
              { -1629, 10, -4 },
              { 45598, 10, -4 },
              { 4409, 10, -3 },
              { -10298, 10, -4 },
              { 56176, 10, -4 },
              { -4342, 10, -4 },
              { 56935, 10, -4 },
              { -21681, 10, -4 },
              { -15727, 10, -4 },
              { -24396, 10, -4 },
              { 68261, 10, -4 },
              { -26561, 10, -4 },
              { -37521, 10, -4 },
              { -25837, 10, -4 },
              { -27493, 10, -4 },
              { 323, 10, -3 },
              { -5439, 10, -4 },
              { -45417, 10, -4 },
              { -33537, 10, -4 },
              { -17515, 10, -4 },
              { -8473, 10, -4 },
              { -44063, 10, -4 },
              { -45199, 10, -4 },
              { 312, 10, -4 },
              { -6905, 10, -4 },
              { -22146, 10, -4 },
              { -3899, 10, -3 },
              { -328, 10, -2 },
              { 22205, 10, -4 },
              { 46301, 10, -4 },
              { 43634, 10, -4 },
              { -7682, 10, -4 },
              { 2324, 10, -4 },
              { 66258, 10, -4 },
              { -17197, 10, -4 },
              { 73358, 10, -4 },
              { 65546, 10, -4 },
              { 75307, 10, -4 },
              { -34355, 10, -4 },
              { -17129, 10, -4 },
              { -26509, 10, -4 },
              { -46776, 10, -4 },
              { -39023, 10, -4 },
              { -29503, 10, -4 }
            },
            y {
              { 19797, 10, -4 },
              { 39135, 10, -4 },
              { -16039, 10, -4 },
              { -42108, 10, -4 },
              { 12202, 10, -4 },
              { -16783, 10, -4 },
              { -28982, 10, -4 },
              { -18789, 10, -4 },
              { -35557, 10, -4 },
              { -33317, 10, -4 },
              { -10385, 10, -4 },
              { -4962, 10, -4 },
              { -5416, 10, -3 },
              { 7057, 10, -4 },
              { -12152, 10, -4 },
              { -7183, 10, -4 },
              { 5201, 10, -4 },
              { 1532, 10, -3 },
              { -14222, 10, -4 },
              { 10132, 10, -4 },
              { 13587, 10, -4 },
              { 3136, 10, -4 },
              { 25032, 10, -4 },
              { -9056, 10, -4 },
              { 21566, 10, -4 },
              { 33011, 10, -4 },
              { 31278, 10, -4 },
              { 8765, 10, -4 },
              { 9656, 10, -4 },
              { 4882, 10, -3 },
              { -24421, 10, -4 },
              { -7162, 10, -4 },
              { -27596, 10, -4 },
              { -36027, 10, -4 },
              { -14742, 10, -4 },
              { -1277, 10, -3 },
              { -28522, 10, -4 },
              { -43099, 10, -4 },
              { -32988, 10, -4 },
              { -37818, 10, -4 },
              { -1778, 10, -3 },
              { -2152, 10, -4 },
              { -61394, 10, -4 },
              { -59156, 10, -4 },
              { -51933, 10, -4 },
              { -21677, 10, -4 },
              { -23775, 10, -4 },
              { 19689, 10, -4 },
              { 5911, 10, -4 },
              { 26501, 10, -4 },
              { -14618, 10, -4 },
              { 40344, 10, -4 },
              { 15748, 10, -4 },
              { 14055, 10, -4 },
              { 864, 10, -4 },
              { 9578, 10, -4 },
              { 11957, 10, -4 },
              { -298, 10, -4 },
              { 54158, 10, -4 },
              { 44092, 10, -4 },
              { 5628, 10, -3 }
            },
            z {
              { 19624, 10, -4 },
              { 411, 10, -4 },
              { -7806, 10, -4 },
              { 2409, 10, -4 },
              { 1976, 10, -4 },
              { -13683, 10, -4 },
              { -3054, 10, -4 },
              { -3007, 10, -4 },
              { 8061, 10, -4 },
              { 1157, 10, -4 },
              { -17539, 10, -4 },
              { -10886, 10, -4 },
              { 9901, 10, -4 },
              { -4102, 10, -4 },
              { -11458, 10, -4 },
              { -5296, 10, -4 },
              { 1404, 10, -4 },
              { -2914, 10, -4 },
              { -5694, 10, -4 },
              { 7525, 10, -4 },
              { 7874, 10, -4 },
              { 713, 10, -3 },
              { -12551, 10, -4 },
              { 513, 10, -4 },
              { 9028, 10, -4 },
              { -11399, 10, -4 },
              { -609, 10, -4 },
              { 13816, 10, -4 },
              { 29026, 10, -4 },
              { -9858, 10, -4 },
              { -21534, 10, -4 },
              { -18453, 10, -4 },
              { 1334, 10, -4 },
              { -11394, 10, -4 },
              { -6802, 10, -4 },
              { 5838, 10, -4 },
              { 16107, 10, -4 },
              { 1264, 10, -3 },
              { 10603, 10, -4 },
              { -6249, 10, -4 },
              { -25227, 10, -4 },
              { -23193, 10, -4 },
              { 9726, 10, -4 },
              { 5328, 10, -4 },
              { 20355, 10, -4 },
              { -16713, 10, -4 },
              { -10849, 10, -4 },
              { 12731, 10, -4 },
              { 15093, 10, -4 },
              { -21018, 10, -4 },
              { 94, 10, -4 },
              { -19252, 10, -4 },
              { 7103, 10, -4 },
              { 23014, 10, -4 },
              { 16629, 10, -4 },
              { 36716, 10, -4 },
              { 34099, 10, -4 },
              { 24478, 10, -4 },
              { -7457, 10, -4 },
              { -19624, 10, -4 },
              { -10024, 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 "0437D16C00000001"
              },
              {
                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 { 1119729, 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 { 45708, 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 {
                  "10074138 170 18265594555351015338",
                  "10688039 33 18267302217110220967",
                  "11456790 92 18122355833706916275",
                  "11582403 64 16664837433629663069",
                  "12156800 1 17982976074095321187",
                  "12160290 23 18129682858032295917",
                  "12293681 4 18337385054105664487",
                  "12422481 6 17986421994950057419",
                  "12608794 3 18339096946982351889",
                  "12788726 201 18267563823446959498",
                  "13004483 165 18194959871130526578",
                  "13140716 1 18193836178678696654",
                  "13540713 4 18131352986905635030",
                  "13583140 156 17386279879872435564",
                  "140371 6 18336830891465355622",
                  "14866123 147 18265616476981080122",
                  "14955137 171 17256810521332336876",
                  "15324884 4 17831610607255992789",
                  "15338160 23 18060144292626507216",
                  "15927050 60 18122622747710368718",
                  "17138139 8 17627189474656334093",
                  "20600515 1 18267877253323289687",
                  "21033648 29 18195237816198670448",
                  "21049683 118 17909796917598092704",
                  "21344244 78 17696765727941897443",
                  "23559900 14 17615113826143148183",
                  "23845131 108 18120368757657683765",
                  "24893989 43 14656369666372284032",
                  "350125 39 18200868608596855632",
                  "4058900 60 17837777724995243504",
                  "469060 322 18187364350390266468",
                  "484985 159 18188195546758316926",
                  "5080951 261 17749654225749498377",
                  "5104073 3 18271792516384399874",
                  "59755656 520 18193830449603735244",
                  "6086070 43 17903050547033712031",
                  "653340 110 18410569592022965010",
                  "7226269 152 18336816585034787335",
                  "7399639 24 17903927651979544077",
                  "9777508 108 18411134693474880814",
                  "9981440 41 17975698294704050193"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5907, 10, -1 },
                  { 1057, 10, -2 },
                  { 644, 10, -2 },
                  { 165, 10, -2 },
                  { 1979, 10, -2 },
                  { 166, 10, -2 },
                  { -77, 10, -2 },
                  { 52, 10, -2 },
                  { -362, 10, -2 },
                  { -1362, 10, -2 },
                  { -13, 10, -2 },
                  { -93, 10, -2 },
                  { -48, 10, -2 },
                  { 123, 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 { 1272624, 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 { 3258, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              54,
              128,
              111,
              9,
              17,
              142,
              95,
              43,
              134,
              75,
              92,
              56,
              15,
              14,
              130,
              114,
              74,
              116,
              19,
              81,
              100,
              76,
              110,
              65,
              60,
              16,
              115,
              48,
              122,
              4,
              125,
              85,
              32,
              47,
              57,
              5,
              98,
              40,
              69,
              59,
              101,
              10,
              41,
              38,
              2,
              104,
              140,
              70,
              77,
              94,
              22,
              39,
              133,
              3,
              29,
              137,
              127,
              112,
              138,
              87,
              21,
              31,
              118,
              86,
              90,
              135,
              58,
              107,
              88,
              20,
              109,
              13,
              27,
              61,
              12,
              28,
              124,
              55,
              97,
              78,
              72,
              89,
              132,
              52,
              129,
              82,
              126,
              51,
              49,
              53,
              23,
              131,
              44,
              62,
              93,
              68,
              106,
              105,
              42,
              46,
              11,
              79,
              26,
              113,
              96,
              99,
              66,
              141,
              120,
              8,
              7,
              34,
              64,
              25,
              35,
              117,
              63,
              123,
              119,
              84,
              91,
              36,
              136,
              80,
              45,
              71,
              139,
              103,
              6,
              37,
              30,
              121,
              18,
              83,
              24,
              73,
              102,
              33,
              67,
              50,
              108
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 -0.36",
          "10 0.27",
          "11 0.41",
          "12 -0.14",
          "13 0.27",
          "14 0.31",
          "15 -0.15",
          "17 0.31",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.14",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 -0.15",
          "27 0.08",
          "28 0.14",
          "29 0.28",
          "3 -0.81",
          "30 0.28",
          "4 -0.81",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 0.27",
          "7 0.27",
          "9 0.27"
        }
      },
      {
        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 { 64, 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 cation",
          "1 4 cation",
          "1 5 acceptor",
          "6 16 17 19 20 22 24 rings",
          "6 18 21 23 25 26 27 rings",
          "6 5 12 14 15 16 17 rings",
          "7 3 4 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 1
    }
  }
}