PC-Compounds ::= {
  {
    id {
      id cid 45488890
    },
    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
      },
      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,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        18,
        19,
        13,
        14,
        15,
        5,
        16,
        44,
        6,
        7,
        26,
        9,
        27,
        28,
        10,
        29,
        30,
        11,
        12,
        17,
        31,
        10,
        32,
        33,
        34,
        35,
        13,
        36,
        37,
        14,
        38,
        39,
        40,
        41,
        42,
        43,
        16,
        18,
        19,
        45,
        46,
        47,
        20,
        21,
        21,
        22,
        23,
        24,
        48,
        25,
        49,
        25,
        50,
        51
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        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,
          51
        },
        conformers {
          {
            x {
              { 3488, 10, -4 },
              { 22508, 10, -4 },
              { -14665, 10, -4 },
              { -4384, 10, -4 },
              { -1335, 10, -3 },
              { -23399, 10, -4 },
              { -5817, 10, -4 },
              { -38502, 10, -4 },
              { -15882, 10, -4 },
              { -4551, 10, -4 },
              { -2829, 10, -3 },
              { -31573, 10, -4 },
              { -20738, 10, -4 },
              { -23967, 10, -4 },
              { -1406, 10, -4 },
              { 3392, 10, -4 },
              { -45492, 10, -4 },
              { 7813, 10, -4 },
              { 18089, 10, -4 },
              { 22322, 10, -4 },
              { 2728, 10, -3 },
              { 31173, 10, -4 },
              { 41109, 10, -4 },
              { 4494, 10, -3 },
              { 49903, 10, -4 },
              { -18598, 10, -4 },
              { -31906, 10, -4 },
              { -27316, 10, -4 },
              { 3935, 10, -4 },
              { -11807, 10, -4 },
              { -46129, 10, -4 },
              { -11735, 10, -4 },
              { -22536, 10, -4 },
              { -5128, 10, -4 },
              { 5119, 10, -4 },
              { -21217, 10, -4 },
              { -33397, 10, -4 },
              { -38974, 10, -4 },
              { -24563, 10, -4 },
              { -13231, 10, -4 },
              { -2768, 10, -3 },
              { -18699, 10, -4 },
              { -31023, 10, -4 },
              { -25, 10, -4 },
              { -50639, 10, -4 },
              { -52957, 10, -4 },
              { -38351, 10, -4 },
              { 27551, 10, -4 },
              { 4523, 10, -3 },
              { 5179, 10, -3 },
              { 60623, 10, -4 }
            },
            y {
              { -27021, 10, -4 },
              { 21547, 10, -4 },
              { -7401, 10, -4 },
              { 18955, 10, -4 },
              { 24512, 10, -4 },
              { 33941, 10, -4 },
              { 337, 10, -2 },
              { -23637, 10, -4 },
              { 47123, 10, -4 },
              { 46941, 10, -4 },
              { -24867, 10, -4 },
              { -18616, 10, -4 },
              { -11756, 10, -4 },
              { -5614, 10, -4 },
              { -4334, 10, -4 },
              { 7917, 10, -4 },
              { -36978, 10, -4 },
              { -15844, 10, -4 },
              { 10392, 10, -4 },
              { -13541, 10, -4 },
              { -88, 10, -3 },
              { -24188, 10, -4 },
              { 1186, 10, -4 },
              { -22105, 10, -4 },
              { -9433, 10, -4 },
              { 16713, 10, -4 },
              { 35503, 10, -4 },
              { 30215, 10, -4 },
              { 29838, 10, -4 },
              { 35282, 10, -4 },
              { -16301, 10, -4 },
              { 47891, 10, -4 },
              { 55695, 10, -4 },
              { 5546, 10, -3 },
              { 47521, 10, -4 },
              { -32935, 10, -4 },
              { -27646, 10, -4 },
              { -17014, 10, -4 },
              { -26243, 10, -4 },
              { -13073, 10, -4 },
              { -4041, 10, -4 },
              { -2752, 10, -4 },
              { 2447, 10, -4 },
              { 25826, 10, -4 },
              { -40412, 10, -4 },
              { -36012, 10, -4 },
              { -44729, 10, -4 },
              { -34167, 10, -4 },
              { 10977, 10, -4 },
              { -3037, 10, -3 },
              { -7816, 10, -4 }
            },
            z {
              { 4402, 10, -4 },
              { -6926, 10, -4 },
              { 435, 10, -4 },
              { -5696, 10, -4 },
              { 4215, 10, -4 },
              { -2289, 10, -4 },
              { 13754, 10, -4 },
              { -526, 10, -4 },
              { -4004, 10, -4 },
              { 6254, 10, -4 },
              { 10879, 10, -4 },
              { -13279, 10, -4 },
              { 13013, 10, -4 },
              { -10718, 10, -4 },
              { -576, 10, -4 },
              { -3433, 10, -4 },
              { -3027, 10, -4 },
              { 1767, 10, -4 },
              { -4354, 10, -4 },
              { 856, 10, -4 },
              { -2101, 10, -4 },
              { 2984, 10, -4 },
              { -2945, 10, -4 },
              { 2139, 10, -4 },
              { -822, 10, -4 },
              { 9766, 10, -4 },
              { 446, 10, -3 },
              { -11809, 10, -4 },
              { 16879, 10, -4 },
              { 22811, 10, -4 },
              { 2407, 10, -4 },
              { -14122, 10, -4 },
              { -2554, 10, -4 },
              { 13105, 10, -4 },
              { 1125, 10, -4 },
              { 8623, 10, -4 },
              { 20175, 10, -4 },
              { -21207, 10, -4 },
              { -16916, 10, -4 },
              { 20899, 10, -4 },
              { 1656, 10, -3 },
              { -19903, 10, -4 },
              { -8376, 10, -4 },
              { -11809, 10, -4 },
              { 6008, 10, -4 },
              { -1098, 10, -3 },
              { -6009, 10, -4 },
              { 5308, 10, -4 },
              { -524, 10, -3 },
              { 379, 10, -3 },
              { -1479, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.05.05"
                },
                value sval "02B61AFA00000001"
              },
              {
                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 { 732151, 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 { 45694, 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 {
                  "10411042 1 18338799021532044638",
                  "1100329 8 18338518538930175729",
                  "11045515 52 18338514244110131051",
                  "11578080 2 17631993326250505513",
                  "12160290 23 18050881860312735809",
                  "12403259 226 18045495567860623583",
                  "12553582 1 18266474259269454514",
                  "12788726 201 18264478499704627795",
                  "13004483 165 18412256242490558667",
                  "13134695 92 18194682794289933111",
                  "13140716 1 18411423907787636129",
                  "13540713 5 18042411236413927326",
                  "13583140 156 14836129789007686306",
                  "13590594 115 18410298034547227401",
                  "138480 1 15672386120506406961",
                  "13911987 19 17539428925748495780",
                  "13955234 65 17690847083136003283",
                  "14178342 30 18264758875533486570",
                  "14866123 147 18049439249312076299",
                  "15042514 8 18339930311996935401",
                  "15131766 46 15867779627999937822",
                  "15927050 60 17761775065893527186",
                  "16087824 20 18339081464037004773",
                  "17138139 8 17622681425247919445",
                  "17980427 26 17550944132548113333",
                  "1813 80 18057902413812644799",
                  "18785283 64 17543908366073380331",
                  "19319366 153 16309109026560586066",
                  "19930381 70 17905887337949378315",
                  "20028762 73 17044277680983473687",
                  "20775438 99 17332752565972173047",
                  "21041028 32 18410299137673496031",
                  "21049683 271 17901392512739915861",
                  "21478907 32 18410012134984055147",
                  "2255824 54 17693662923534236647",
                  "23558518 356 18260838046996484170",
                  "23559900 14 17977096087879426291",
                  "23929065 36 18195782138677586066",
                  "25147074 1 18042689391264841094",
                  "283562 15 18335420162549882354",
                  "3091708 16 8990289320051803337",
                  "3886686 26 17615652208893732274",
                  "4409770 3 18264767662999936501",
                  "463206 1 18191868048518016094",
                  "474 4 17186157565930626776",
                  "5104073 3 18191578663387277610",
                  "5309563 4 18339361997229000055",
                  "532947 4 17763746893947449684",
                  "6004065 56 17979342393733458130",
                  "7164475 11 18410297995343830422",
                  "7471813 234 17986671687358375831",
                  "79837 15 17908708323714009177",
                  "9981440 41 17545603348963171737"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 49279, 10, -2 },
                  { 76, 10, -1 },
                  { 617, 10, -2 },
                  { 102, 10, -2 },
                  { 573, 10, -2 },
                  { 697, 10, -2 },
                  { 1, 10, -1 },
                  { -81, 10, -1 },
                  { -71, 10, -2 },
                  { -671, 10, -2 },
                  { 74, 10, -2 },
                  { -63, 10, -2 },
                  { 1, 10, -2 },
                  { -5, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1065912, 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 { 2685, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.05.05"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              5,
              8,
              4,
              11,
              12,
              9,
              2,
              10,
              7,
              6,
              3
            }
          }
        }
      }
    },
    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 {
          "22",
          "1 -0.57",
          "13 0.37",
          "14 0.37",
          "15 0.11",
          "16 0.11",
          "18 0.47",
          "19 0.47",
          "2 -0.57",
          "20 0.09",
          "21 0.09",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "3 -0.84",
          "4 -0.87",
          "44 0.4",
          "48 0.15",
          "49 0.15",
          "5 0.37",
          "50 0.15",
          "51 0.15"
        }
      },
      {
        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 { 52, 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 4 donor",
          "5 5 6 7 9 10 rings",
          "6 15 16 18 19 20 21 rings",
          "6 20 21 22 23 24 25 rings",
          "6 3 8 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}