PC-Compounds ::= {
  {
    id {
      id cid 69707422
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        11,
        5,
        11,
        34,
        17,
        18,
        44,
        16,
        22,
        6,
        7,
        23,
        8,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        29,
        10,
        30,
        31,
        32,
        33,
        12,
        13,
        35,
        36,
        16,
        20,
        15,
        16,
        19,
        17,
        37,
        38,
        39,
        40,
        19,
        41,
        42,
        43,
        21,
        45,
        22,
        46,
        47
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -3146, 10, -4 },
              { -17276, 10, -4 },
              { 9518, 10, -4 },
              { 3841, 10, -3 },
              { -28191, 10, -4 },
              { -35642, 10, -4 },
              { -37737, 10, -4 },
              { -43972, 10, -4 },
              { -46062, 10, -4 },
              { -53471, 10, -4 },
              { -5543, 10, -4 },
              { 4143, 10, -4 },
              { 18574, 10, -4 },
              { 18901, 10, -4 },
              { 19643, 10, -4 },
              { 25473, 10, -4 },
              { 9288, 10, -4 },
              { 585, 10, -3 },
              { 12431, 10, -4 },
              { 25391, 10, -4 },
              { 3871, 10, -3 },
              { 44709, 10, -4 },
              { -23819, 10, -4 },
              { -28556, 10, -4 },
              { -4231, 10, -3 },
              { -44543, 10, -4 },
              { -32177, 10, -4 },
              { -49753, 10, -4 },
              { -37393, 10, -4 },
              { -39554, 10, -4 },
              { -53279, 10, -4 },
              { -61073, 10, -4 },
              { -58772, 10, -4 },
              { -18568, 10, -4 },
              { 2631, 10, -4 },
              { 1546, 10, -4 },
              { 29745, 10, -4 },
              { 18091, 10, -4 },
              { 1163, 10, -3 },
              { -755, 10, -4 },
              { -5021, 10, -4 },
              { 8596, 10, -4 },
              { 11721, 10, -4 },
              { 3009, 10, -4 },
              { 20461, 10, -4 },
              { 4422, 10, -3 },
              { 55079, 10, -4 }
            },
            y {
              { -16502, 10, -4 },
              { -5277, 10, -4 },
              { 38373, 10, -4 },
              { -2037, 10, -4 },
              { -3357, 10, -4 },
              { 9718, 10, -4 },
              { -15344, 10, -4 },
              { 9003, 10, -4 },
              { -16018, 10, -4 },
              { -2936, 10, -4 },
              { -11775, 10, -4 },
              { -1243, 10, -3 },
              { -13004, 10, -4 },
              { 11408, 10, -4 },
              { 20501, 10, -4 },
              { -1858, 10, -4 },
              { 31806, 10, -4 },
              { 28999, 10, -4 },
              { 15521, 10, -4 },
              { -25112, 10, -4 },
              { -25697, 10, -4 },
              { -13983, 10, -4 },
              { -2627, 10, -4 },
              { 18053, 10, -4 },
              { 11956, 10, -4 },
              { -14581, 10, -4 },
              { -24718, 10, -4 },
              { 18251, 10, -4 },
              { 8373, 10, -4 },
              { -18295, 10, -4 },
              { -24232, 10, -4 },
              { -1458, 10, -4 },
              { -3532, 10, -4 },
              { -2316, 10, -4 },
              { -3981, 10, -4 },
              { -21382, 10, -4 },
              { 24765, 10, -4 },
              { 14754, 10, -4 },
              { 39137, 10, -4 },
              { 27932, 10, -4 },
              { 27569, 10, -4 },
              { 33532, 10, -4 },
              { 9029, 10, -4 },
              { 46219, 10, -4 },
              { -34172, 10, -4 },
              { -35026, 10, -4 },
              { -13906, 10, -4 }
            },
            z {
              { 13321, 10, -4 },
              { -128, 10, -3 },
              { 1548, 10, -4 },
              { 326, 10, -3 },
              { 8011, 10, -4 },
              { 5127, 10, -4 },
              { 7849, 10, -4 },
              { -7672, 10, -4 },
              { -4954, 10, -4 },
              { -7549, 10, -4 },
              { 224, 10, -3 },
              { -9413, 10, -4 },
              { -5151, 10, -4 },
              { 112, 10, -4 },
              { -11952, 10, -4 },
              { -659, 10, -4 },
              { -11499, 10, -4 },
              { 12195, 10, -4 },
              { 11183, 10, -4 },
              { -5651, 10, -4 },
              { -1702, 10, -4 },
              { 2635, 10, -4 },
              { 18049, 10, -4 },
              { 4379, 10, -4 },
              { 13551, 10, -4 },
              { 16427, 10, -4 },
              { 9054, 10, -4 },
              { -877, 10, -3 },
              { -16419, 10, -4 },
              { -13484, 10, -4 },
              { -4201, 10, -4 },
              { 221, 10, -4 },
              { -1712, 10, -3 },
              { -10908, 10, -4 },
              { -16231, 10, -4 },
              { -15211, 10, -4 },
              { -12489, 10, -4 },
              { -21161, 10, -4 },
              { -19295, 10, -4 },
              { -13647, 10, -4 },
              { 12305, 10, -4 },
              { 21782, 10, -4 },
              { 19871, 10, -4 },
              { 1572, 10, -4 },
              { -9066, 10, -4 },
              { -2001, 10, -4 },
              { 5826, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0427A69E00000001"
              },
              {
                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 { 347727, 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 { 40596, 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 {
                  "104564 63 18052257293524502240",
                  "10688039 33 18188493449879212700",
                  "11421498 54 13407069254609109629",
                  "11545043 162 17313109674471693403",
                  "116883 192 18194971742678348740",
                  "12035759 4 18047224949643531204",
                  "12166972 35 18272651259754106515",
                  "12403259 226 18334856138938734167",
                  "12507557 5 18412824698786985443",
                  "12788726 201 18189620432813906002",
                  "13009979 54 17916605149299727747",
                  "13134695 92 18272363170290636308",
                  "13583140 156 18335143137254683963",
                  "138480 1 18411982489654263937",
                  "14790565 3 18049165768050601996",
                  "14866123 147 17039230918191122106",
                  "15848700 24 18339361868759295598",
                  "17349148 13 17489592259712464951",
                  "17357779 13 18196643012915963820",
                  "17492 89 18265615562385122215",
                  "18335252 114 18267008472456613445",
                  "192875 21 18344148094403958761",
                  "20600515 1 17822873991030655350",
                  "20681677 76 18263368151969478203",
                  "21641784 216 18117300077003477116",
                  "21860390 5 18412270553073377494",
                  "221357 26 18337384960016881861",
                  "221490 88 18337959003586277811",
                  "22289505 5 18409162190767695191",
                  "23402539 116 18270114596013454902",
                  "23419403 2 17557110971230105720",
                  "23558518 356 17903625625241268322",
                  "23559900 14 18410284835807115715",
                  "238 59 18124888003687324651",
                  "249057 3 18341889659367052247",
                  "3286 77 18409447016146074191",
                  "345986 75 17316454251177750722",
                  "350125 39 17762343913137011710",
                  "351380 180 18408319991163677519",
                  "508706 21 17968924307139961629",
                  "5281201 14 18408042935808417879",
                  "57124632 79 17984408913265433689",
                  "6443956 14 18411417302159459820",
                  "7164475 11 18048604725035662798",
                  "7471813 234 18130780157815197973",
                  "81228 2 17976842890787466266",
                  "9709674 26 18263084469516837843",
                  "9971528 1 18412823569062899930",
                  "9981440 41 17618775203503962777"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 43194, 10, -2 },
                  { 919, 10, -2 },
                  { 375, 10, -2 },
                  { 114, 10, -2 },
                  { 926, 10, -2 },
                  { 317, 10, -2 },
                  { -4, 10, -2 },
                  { -524, 10, -2 },
                  { 103, 10, -2 },
                  { -295, 10, -2 },
                  { 19, 10, -2 },
                  { 17, 10, -2 },
                  { 38, 10, -2 },
                  { 14, 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 { 902835, 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 { 2406, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              52,
              40,
              44,
              24,
              32,
              45,
              7,
              25,
              37,
              50,
              73,
              18,
              67,
              63,
              74,
              54,
              53,
              19,
              70,
              39,
              20,
              57,
              30,
              59,
              69,
              48,
              66,
              34,
              43,
              38,
              26,
              15,
              72,
              21,
              61,
              31,
              12,
              42,
              56,
              11,
              64,
              14,
              46,
              2,
              35,
              8,
              23,
              4,
              17,
              16,
              6,
              33,
              65,
              36,
              51,
              68,
              28,
              27,
              5,
              13,
              41,
              60,
              47,
              55,
              22,
              58,
              71,
              29,
              9,
              10,
              3,
              62,
              49
            }
          }
        }
      }
    },
    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 {
          "23",
          "1 -0.57",
          "11 0.57",
          "12 0.2",
          "13 -0.14",
          "14 -0.17",
          "15 0.14",
          "16 0.34",
          "17 0.27",
          "18 0.41",
          "19 -0.29",
          "2 -0.73",
          "20 -0.15",
          "21 -0.15",
          "22 0.16",
          "3 -0.9",
          "34 0.37",
          "4 -0.62",
          "43 0.15",
          "44 0.36",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 0.3"
        }
      },
      {
        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 { 7, 10, 0 }
      },
      {
        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 {
          "8",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "1 4 acceptor",
          "6 3 14 15 17 18 19 rings",
          "6 4 13 16 20 21 22 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}