PC-Compounds ::= {
  {
    id {
      id cid 56846692
    },
    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
      },
      element {
        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,
        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,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25
      },
      aid2 {
        24,
        49,
        26,
        50,
        11,
        14,
        35,
        10,
        13,
        6,
        10,
        11,
        7,
        27,
        28,
        8,
        29,
        30,
        9,
        31,
        32,
        10,
        33,
        34,
        12,
        13,
        16,
        18,
        15,
        36,
        37,
        17,
        38,
        39,
        19,
        40,
        20,
        41,
        42,
        21,
        43,
        21,
        44,
        22,
        23,
        45,
        24,
        46,
        25,
        47,
        26,
        26,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 61231, 10, -4 },
              { 7841, 10, -3 },
              { -6234, 10, -4 },
              { -47672, 10, -4 },
              { -25322, 10, -4 },
              { -16029, 10, -4 },
              { -22561, 10, -4 },
              { -36364, 10, -4 },
              { -45514, 10, -4 },
              { -39151, 10, -4 },
              { -20255, 10, -4 },
              { -28852, 10, -4 },
              { -42677, 10, -4 },
              { 394, 10, -4 },
              { 15432, 10, -4 },
              { -23971, 10, -4 },
              { 22513, 10, -4 },
              { -51245, 10, -4 },
              { -32752, 10, -4 },
              { 37401, 10, -4 },
              { -46413, 10, -4 },
              { 42552, 10, -4 },
              { 46021, 10, -4 },
              { 56324, 10, -4 },
              { 59793, 10, -4 },
              { 64944, 10, -4 },
              { -7168, 10, -4 },
              { -12679, 10, -4 },
              { -16178, 10, -4 },
              { -2349, 10, -3 },
              { -35453, 10, -4 },
              { -40768, 10, -4 },
              { -54777, 10, -4 },
              { -48244, 10, -4 },
              { -2444, 10, -4 },
              { -36, 10, -2 },
              { -1281, 10, -4 },
              { 17165, 10, -4 },
              { 20018, 10, -4 },
              { -13356, 10, -4 },
              { 20601, 10, -4 },
              { 18172, 10, -4 },
              { -61991, 10, -4 },
              { -28951, 10, -4 },
              { -53345, 10, -4 },
              { 35815, 10, -4 },
              { 42123, 10, -4 },
              { 66394, 10, -4 },
              { 53819, 10, -4 },
              { 82777, 10, -4 }
            },
            y {
              { 13397, 10, -4 },
              { 218, 10, -3 },
              { 3059, 10, -4 },
              { -2555, 10, -4 },
              { -11729, 10, -4 },
              { -23549, 10, -4 },
              { -3645, 10, -3 },
              { -38183, 10, -4 },
              { -26675, 10, -4 },
              { -13128, 10, -4 },
              { 1206, 10, -4 },
              { 12258, 10, -4 },
              { 9885, 10, -4 },
              { 3168, 10, -4 },
              { 5317, 10, -4 },
              { 25384, 10, -4 },
              { -5459, 10, -4 },
              { 20858, 10, -4 },
              { 36181, 10, -4 },
              { -3413, 10, -4 },
              { 33911, 10, -4 },
              { 4109, 10, -4 },
              { -9035, 10, -4 },
              { 601, 10, -3 },
              { -7135, 10, -4 },
              { 388, 10, -4 },
              { -21681, 10, -4 },
              { -2506, 10, -3 },
              { -45004, 10, -4 },
              { -362, 10, -2 },
              { -3851, 10, -3 },
              { -47706, 10, -4 },
              { -27146, 10, -4 },
              { -27806, 10, -4 },
              { 9371, 10, -4 },
              { 11173, 10, -4 },
              { -6265, 10, -4 },
              { 15128, 10, -4 },
              { 5777, 10, -4 },
              { 27549, 10, -4 },
              { -15325, 10, -4 },
              { -5907, 10, -4 },
              { 19339, 10, -4 },
              { 46309, 10, -4 },
              { 42271, 10, -4 },
              { 8506, 10, -4 },
              { -14897, 10, -4 },
              { -11566, 10, -4 },
              { 16481, 10, -4 },
              { -242, 10, -3 }
            },
            z {
              { -19656, 10, -4 },
              { -906, 10, -4 },
              { 1055, 10, -4 },
              { -2295, 10, -4 },
              { -147, 10, -3 },
              { -1182, 10, -4 },
              { -6126, 10, -4 },
              { 1, 10, -2 },
              { -4028, 10, -4 },
              { -234, 10, -3 },
              { -198, 10, -4 },
              { -56, 10, -4 },
              { -1154, 10, -4 },
              { 1367, 10, -3 },
              { 11952, 10, -4 },
              { 1155, 10, -4 },
              { 3624, 10, -4 },
              { -1027, 10, -4 },
              { 1261, 10, -4 },
              { 2384, 10, -4 },
              { 164, 10, -4 },
              { -8172, 10, -4 },
              { 118, 10, -2 },
              { -9314, 10, -4 },
              { 10658, 10, -4 },
              { 102, 10, -4 },
              { -736, 10, -3 },
              { 9153, 10, -4 },
              { -3645, 10, -4 },
              { -17059, 10, -4 },
              { 11031, 10, -4 },
              { -3055, 10, -4 },
              { 1813, 10, -4 },
              { -14593, 10, -4 },
              { -5963, 10, -4 },
              { 20007, 10, -4 },
              { 1899, 10, -3 },
              { 7331, 10, -4 },
              { 21913, 10, -4 },
              { 2015, 10, -4 },
              { 8046, 10, -4 },
              { -6447, 10, -4 },
              { -1865, 10, -4 },
              { 219, 10, -3 },
              { 235, 10, -4 },
              { -15488, 10, -4 },
              { 2008, 10, -3 },
              { 18066, 10, -4 },
              { -25148, 10, -4 },
              { 6469, 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 "0363696400000001"
              },
              {
                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 { 82374, 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 { 45731, 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 18201160945798884201",
                  "10411042 1 18123185981933399999",
                  "105312 117 18340485556668193341",
                  "10595046 47 18333731351586644162",
                  "10940486 97 18408603690464202805",
                  "11056379 131 18412266155253790391",
                  "11524674 6 17132114667081809999",
                  "12107183 9 17974559205237380922",
                  "12236239 1 17894911802174566624",
                  "12390115 104 18129387008185401145",
                  "12616971 3 17676482818485614658",
                  "12788726 201 18334569187868802283",
                  "12821665 9 18263085581807775020",
                  "13673619 4 17916307310872516411",
                  "13690498 29 18270682111448507918",
                  "14251757 5 18413952788826481889",
                  "14790565 3 17908706125139100969",
                  "14856354 85 18338803419747335247",
                  "15042514 8 18338513162316605195",
                  "15183329 4 18408885118596920040",
                  "15230672 131 18267020545140729186",
                  "15250474 111 18261659416400500410",
                  "1577012 14 18113620080478651916",
                  "15876981 60 18334580191469097589",
                  "16990350 14 17118614570979365912",
                  "16992828 155 17604987014281021717",
                  "17844677 252 18340487867482184184",
                  "19427546 20 18408323302377559045",
                  "19958102 18 18267580208873528358",
                  "20101258 96 18193002732291316643",
                  "20511986 3 18040704854038101776",
                  "21033650 10 18264513744533221734",
                  "21315764 119 18270407071208142678",
                  "23081809 10 17967532377032228490",
                  "23559900 14 18272641381139948096",
                  "23569914 152 15332386476628871380",
                  "25147074 1 17968363577331120058",
                  "255183 451 17694219272593293207",
                  "3004659 81 18267020562557566186",
                  "3298306 158 17988638549887597622",
                  "335352 9 18411411840058377023",
                  "3610482 184 18041014946286642230",
                  "4015057 19 15984523603066603466",
                  "4073 2 18259990366745399570",
                  "44062 13 18343580767641466250",
                  "497634 4 18113894991801310255",
                  "5265222 85 18342740762047974618",
                  "5283173 99 18341609335035310680",
                  "531348 171 18410013200152191482",
                  "6327066 14 18118115875924456757",
                  "6700243 42 17841187563744240030",
                  "6823239 73 18201426026352422992",
                  "6898599 12 18407759239906756861",
                  "7237137 82 18410011065310410156",
                  "7808743 9 18409728417971171065",
                  "9981440 41 18265055718056078905"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 51337, 10, -2 },
                  { 1731, 10, -2 },
                  { 403, 10, -2 },
                  { 104, 10, -2 },
                  { 3346, 10, -2 },
                  { 111, 10, -2 },
                  { 5, 10, -2 },
                  { -354, 10, -2 },
                  { 273, 10, -2 },
                  { -998, 10, -2 },
                  { 45, 10, -2 },
                  { 162, 10, -2 },
                  { -13, 10, -2 },
                  { -146, 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 { 1119877, 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 { 2775, 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,
              112,
              69,
              58,
              134,
              141,
              136,
              94,
              97,
              84,
              35,
              101,
              78,
              8,
              96,
              132,
              75,
              67,
              87,
              63,
              48,
              24,
              138,
              83,
              33,
              113,
              39,
              106,
              108,
              3,
              146,
              104,
              149,
              133,
              126,
              125,
              127,
              52,
              18,
              47,
              40,
              25,
              135,
              71,
              124,
              143,
              89,
              2,
              99,
              105,
              142,
              23,
              31,
              118,
              79,
              152,
              61,
              151,
              90,
              72,
              50,
              38,
              116,
              17,
              88,
              139,
              119,
              154,
              123,
              62,
              131,
              56,
              66,
              37,
              80,
              49,
              100,
              74,
              4,
              128,
              68,
              92,
              144,
              85,
              15,
              114,
              45,
              9,
              60,
              86,
              76,
              54,
              156,
              64,
              73,
              91,
              51,
              81,
              21,
              120,
              6,
              109,
              140,
              32,
              130,
              111,
              121,
              22,
              20,
              10,
              82,
              150,
              55,
              34,
              155,
              145,
              13,
              110,
              57,
              5,
              11,
              42,
              98,
              147,
              43,
              53,
              26,
              7,
              129,
              93,
              41,
              122,
              19,
              59,
              148,
              107,
              30,
              137,
              28,
              115,
              14,
              103,
              44,
              12,
              117,
              29,
              70,
              27,
              65,
              153,
              95,
              102,
              16,
              36,
              77,
              46
            }
          }
        }
      }
    },
    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 {
          "32",
          "1 -0.53",
          "10 0.17",
          "11 0.1",
          "13 0.31",
          "14 0.37",
          "16 -0.15",
          "17 0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 -0.15",
          "26 0.08",
          "3 -0.87",
          "35 0.4",
          "4 -0.62",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.45",
          "5 -0.14",
          "50 0.45",
          "6 0.14",
          "9 0.14"
        }
      },
      {
        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 { 58, 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 donor",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "6 12 13 16 18 19 21 rings",
          "6 20 22 23 24 25 26 rings",
          "6 4 5 10 11 12 13 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 210
    }
  }
}