PC-Compounds ::= {
  {
    id {
      id cid 58809650
    },
    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
      },
      element {
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        15,
        26,
        35,
        10,
        11,
        14,
        12,
        13,
        15,
        15,
        22,
        46,
        16,
        17,
        16,
        19,
        17,
        20,
        49,
        23,
        30,
        31,
        12,
        36,
        37,
        13,
        38,
        39,
        40,
        41,
        42,
        43,
        16,
        44,
        45,
        18,
        19,
        24,
        25,
        21,
        47,
        48,
        23,
        50,
        51,
        26,
        29,
        52,
        53,
        27,
        54,
        28,
        55,
        32,
        28,
        56,
        57,
        33,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        34,
        65,
        34,
        66,
        67,
        68,
        69,
        70
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          70
        },
        conformers {
          {
            x {
              { -41709, 10, -4 },
              { -56909, 10, -4 },
              { 4034, 10, -4 },
              { -22956, 10, -4 },
              { -44222, 10, -4 },
              { 31703, 10, -4 },
              { 27774, 10, -4 },
              { 48184, 10, -4 },
              { 36556, 10, -4 },
              { -3302, 10, -4 },
              { -5208, 10, -4 },
              { -13973, 10, -4 },
              { -16205, 10, -4 },
              { 14639, 10, -4 },
              { -3682, 10, -3 },
              { 25444, 10, -4 },
              { 41289, 10, -4 },
              { 44668, 10, -4 },
              { 37411, 10, -4 },
              { 45299, 10, -4 },
              { 53292, 10, -4 },
              { -57716, 10, -4 },
              { 50447, 10, -4 },
              { 54723, 10, -4 },
              { 4051, 10, -3 },
              { -63789, 10, -4 },
              { 57611, 10, -4 },
              { 50494, 10, -4 },
              { -6494, 10, -3 },
              { 34173, 10, -4 },
              { 33064, 10, -4 },
              { -77085, 10, -4 },
              { -78237, 10, -4 },
              { -8431, 10, -3 },
              { -63937, 10, -4 },
              { 3562, 10, -4 },
              { -7981, 10, -4 },
              { -9863, 10, -4 },
              { 14, 10, -3 },
              { -9295, 10, -4 },
              { -19595, 10, -4 },
              { -23259, 10, -4 },
              { -11984, 10, -4 },
              { 10691, 10, -4 },
              { 19658, 10, -4 },
              { -39546, 10, -4 },
              { 48185, 10, -4 },
              { 34543, 10, -4 },
              { 57633, 10, -4 },
              { 63986, 10, -4 },
              { 51834, 10, -4 },
              { 52738, 10, -4 },
              { 57382, 10, -4 },
              { 60434, 10, -4 },
              { 35084, 10, -4 },
              { 65349, 10, -4 },
              { 52681, 10, -4 },
              { -6074, 10, -3 },
              { 40658, 10, -4 },
              { 23765, 10, -4 },
              { 3558, 10, -3 },
              { 22542, 10, -4 },
              { 39235, 10, -4 },
              { 34259, 10, -4 },
              { -8247, 10, -3 },
              { -8385, 10, -3 },
              { -9466, 10, -3 },
              { -56964, 10, -4 },
              { -72367, 10, -4 },
              { -6693, 10, -3 }
            },
            y {
              { -23536, 10, -4 },
              { 16237, 10, -4 },
              { -4403, 10, -4 },
              { -10671, 10, -4 },
              { -3691, 10, -4 },
              { 231, 10, -4 },
              { 20612, 10, -4 },
              { -714, 10, -4 },
              { -41819, 10, -4 },
              { -15158, 10, -4 },
              { 6326, 10, -4 },
              { -20986, 10, -4 },
              { 1152, 10, -4 },
              { 816, 10, -4 },
              { -13335, 10, -4 },
              { 7668, 10, -4 },
              { 6725, 10, -4 },
              { 20065, 10, -4 },
              { 26795, 10, -4 },
              { -14414, 10, -4 },
              { -23576, 10, -4 },
              { -3, 10, -4 },
              { -38519, 10, -4 },
              { 26631, 10, -4 },
              { 40161, 10, -4 },
              { 9881, 10, -4 },
              { 39992, 10, -4 },
              { 46762, 10, -4 },
              { -6383, 10, -4 },
              { -41675, 10, -4 },
              { -54892, 10, -4 },
              { 13388, 10, -4 },
              { -2877, 10, -4 },
              { 7009, 10, -4 },
              { 26202, 10, -4 },
              { -23243, 10, -4 },
              { -11447, 10, -4 },
              { 10793, 10, -4 },
              { 14334, 10, -4 },
              { -25814, 10, -4 },
              { -28716, 10, -4 },
              { 9301, 10, -4 },
              { -1816, 10, -4 },
              { 7446, 10, -4 },
              { -7426, 10, -4 },
              { 1645, 10, -4 },
              { -16552, 10, -4 },
              { -16439, 10, -4 },
              { 2257, 10, -4 },
              { -21943, 10, -4 },
              { -20644, 10, -4 },
              { -40963, 10, -4 },
              { -44416, 10, -4 },
              { 21774, 10, -4 },
              { 45686, 10, -4 },
              { 45111, 10, -4 },
              { 57195, 10, -4 },
              { -13915, 10, -4 },
              { -48699, 10, -4 },
              { -44366, 10, -4 },
              { -31685, 10, -4 },
              { -57236, 10, -4 },
              { -6294, 10, -3 },
              { -54881, 10, -4 },
              { 2096, 10, -3 },
              { -7791, 10, -4 },
              { 9741, 10, -4 },
              { 30199, 10, -4 },
              { 21934, 10, -4 },
              { 346, 10, -2 }
            },
            z {
              { -7804, 10, -4 },
              { 19338, 10, -4 },
              { -11197, 10, -4 },
              { -354, 10, -3 },
              { 3961, 10, -4 },
              { -2612, 10, -4 },
              { -14854, 10, -4 },
              { 14155, 10, -4 },
              { 6493, 10, -4 },
              { -17992, 10, -4 },
              { -7318, 10, -4 },
              { -8763, 10, -4 },
              { 1993, 10, -4 },
              { -19811, 10, -4 },
              { -2884, 10, -4 },
              { -11875, 10, -4 },
              { 4258, 10, -4 },
              { 2159, 10, -4 },
              { -7806, 10, -4 },
              { 16892, 10, -4 },
              { 7633, 10, -4 },
              { 1691, 10, -4 },
              { 9441, 10, -4 },
              { 9465, 10, -4 },
              { -10195, 10, -4 },
              { 9435, 10, -4 },
              { 687, 10, -3 },
              { -2972, 10, -4 },
              { -8392, 10, -4 },
              { -7952, 10, -4 },
              { 12081, 10, -4 },
              { 7095, 10, -4 },
              { -10734, 10, -4 },
              { -299, 10, -3 },
              { 26731, 10, -4 },
              { -20786, 10, -4 },
              { -27207, 10, -4 },
              { -1621, 10, -3 },
              { -2074, 10, -4 },
              { -9, 10, -3 },
              { -14098, 10, -4 },
              { 3777, 10, -4 },
              { 11669, 10, -4 },
              { -2762, 10, -3 },
              { -25058, 10, -4 },
              { 11223, 10, -4 },
              { 27254, 10, -4 },
              { 16313, 10, -4 },
              { 16298, 10, -4 },
              { 9559, 10, -4 },
              { -2827, 10, -4 },
              { 199, 10, -2 },
              { 3306, 10, -4 },
              { 17314, 10, -4 },
              { -17844, 10, -4 },
              { 12508, 10, -4 },
              { -5056, 10, -4 },
              { -14939, 10, -4 },
              { -13315, 10, -4 },
              { -10106, 10, -4 },
              { -12191, 10, -4 },
              { 10112, 10, -4 },
              { 7924, 10, -4 },
              { 22973, 10, -4 },
              { 12685, 10, -4 },
              { -18628, 10, -4 },
              { -4834, 10, -4 },
              { 34169, 10, -4 },
              { 32272, 10, -4 },
              { 20368, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03815D3200000021"
              },
              {
                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 { 1143677, 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 { 61073, 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 {
                  "10280341 67 17128447942328912080",
                  "10554248 39 18272362066905781925",
                  "10952577 141 17171820365041173556",
                  "11297750 10 17896874353495263174",
                  "11505856 67 16674180430992616148",
                  "12107183 9 18411979126663131682",
                  "13533116 47 18261110751307201830",
                  "13785724 45 18196657285588576382",
                  "14347424 109 18408316683764319144",
                  "15183329 4 17846502569295355313",
                  "15352257 5 11530752722377478001",
                  "15392192 104 17459201835777418463",
                  "15400415 2 18046901856217567436",
                  "15684393 108 9150872951267679041",
                  "15840311 113 18260545624348537749",
                  "16096371 109 18334017164000685779",
                  "20580484 21 18264203609313695341",
                  "21130935 74 18333731343092265875",
                  "21814621 53 17822015294372403465",
                  "24204213 126 17476923454815375542",
                  "2748736 6 18202288017857478861",
                  "3918712 181 18060701706631419249",
                  "394071 54 18114174233484846874",
                  "4093350 32 18260261966948309298",
                  "4149490 64 18333740100989505755",
                  "4197921 191 18342738546636550209",
                  "44249763 50 15984530213612336101",
                  "5104073 3 18261396701845647963",
                  "6299153 45 18339080389830327107",
                  "86090 222 16805611313211105554",
                  "9896288 288 17759528064307086038"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67368, 10, -2 },
                  { 2273, 10, -2 },
                  { 628, 10, -2 },
                  { 176, 10, -2 },
                  { 4575, 10, -2 },
                  { 323, 10, -2 },
                  { 41, 10, -2 },
                  { -1054, 10, -2 },
                  { 714, 10, -2 },
                  { -1724, 10, -2 },
                  { 15, 10, -1 },
                  { 8, 10, -1 },
                  { -32, 10, -2 },
                  { -461, 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 { 1422559, 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 { 3769, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              33,
              124,
              100,
              156,
              11,
              72,
              4,
              88,
              123,
              35,
              114,
              93,
              87,
              60,
              157,
              135,
              137,
              118,
              106,
              149,
              146,
              9,
              42,
              111,
              128,
              103,
              1,
              161,
              39,
              160,
              151,
              109,
              145,
              57,
              76,
              89,
              83,
              28,
              139,
              148,
              141,
              23,
              52,
              108,
              116,
              21,
              75,
              78,
              99,
              58,
              126,
              104,
              147,
              96,
              155,
              130,
              2,
              159,
              55,
              95,
              136,
              31,
              34,
              153,
              84,
              38,
              13,
              131,
              142,
              138,
              61,
              32,
              68,
              50,
              94,
              46,
              40,
              36,
              121,
              48,
              41,
              14,
              150,
              80,
              113,
              122,
              37,
              54,
              90,
              70,
              105,
              143,
              5,
              7,
              19,
              81,
              152,
              56,
              67,
              65,
              119,
              59,
              97,
              47,
              162,
              107,
              132,
              17,
              79,
              140,
              125,
              26,
              63,
              74,
              43,
              117,
              27,
              18,
              158,
              115,
              144,
              86,
              110,
              16,
              29,
              91,
              71,
              112,
              8,
              12,
              77,
              69,
              120,
              6,
              20,
              101,
              127,
              92,
              133,
              25,
              10,
              85,
              66,
              45,
              129,
              64,
              3,
              51,
              44,
              62,
              15,
              24,
              134,
              22,
              53,
              82,
              154,
              98,
              30,
              49,
              102,
              73
            }
          }
        }
      }
    },
    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",
          "10 0.27",
          "11 0.27",
          "12 0.3",
          "13 0.3",
          "14 0.41",
          "15 0.69",
          "16 0.48",
          "17 0.41",
          "19 0.31",
          "2 -0.36",
          "20 0.37",
          "22 0.12",
          "23 0.27",
          "24 -0.15",
          "25 -0.15",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.81",
          "30 0.27",
          "31 0.27",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 0.28",
          "4 -0.66",
          "46 0.37",
          "49 0.4",
          "5 -0.55",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.62",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "7 -0.62",
          "8 -0.87",
          "9 -0.81"
        }
      },
      {
        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 { 122, 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 cation",
          "1 5 donor",
          "1 8 donor",
          "1 9 cation",
          "3 6 7 16 cation",
          "3 6 8 17 cation",
          "6 18 19 24 25 27 28 rings",
          "6 22 26 29 32 33 34 rings",
          "6 3 4 10 11 12 13 rings",
          "6 6 7 16 17 18 19 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 16
    }
  }
}