PC-Compounds ::= {
  {
    id {
      id cid 50946942
    },
    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
      },
      element {
        o,
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        21,
        29,
        7,
        8,
        15,
        11,
        12,
        16,
        13,
        14,
        18,
        15,
        16,
        16,
        19,
        9,
        30,
        31,
        10,
        32,
        33,
        10,
        34,
        35,
        36,
        37,
        13,
        38,
        39,
        14,
        40,
        41,
        42,
        43,
        44,
        45,
        17,
        19,
        20,
        21,
        22,
        23,
        24,
        46,
        26,
        27,
        47,
        25,
        48,
        25,
        49,
        51,
        28,
        50,
        28,
        52,
        53,
        54,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 48122, 10, -4 },
              { -39838, 10, -4 },
              { 3273, 10, -4 },
              { 3115, 10, -3 },
              { -18272, 10, -4 },
              { -14578, 10, -4 },
              { -44094, 10, -4 },
              { -45559, 10, -4 },
              { -50519, 10, -4 },
              { -56207, 10, -4 },
              { 8536, 10, -4 },
              { 12137, 10, -4 },
              { 22327, 10, -4 },
              { 2584, 10, -3 },
              { -31475, 10, -4 },
              { -1052, 10, -3 },
              { -36953, 10, -4 },
              { 45027, 10, -4 },
              { -27826, 10, -4 },
              { -50785, 10, -4 },
              { 53323, 10, -4 },
              { 50553, 10, -4 },
              { -32933, 10, -4 },
              { -55612, 10, -4 },
              { -46674, 10, -4 },
              { 67145, 10, -4 },
              { 64376, 10, -4 },
              { 72673, 10, -4 },
              { 57365, 10, -4 },
              { -51399, 10, -4 },
              { -35664, 10, -4 },
              { -37798, 10, -4 },
              { -49967, 10, -4 },
              { -42859, 10, -4 },
              { -58115, 10, -4 },
              { -6564, 10, -3 },
              { -58097, 10, -4 },
              { 203, 10, -3 },
              { 9173, 10, -4 },
              { 13162, 10, -4 },
              { 8255, 10, -4 },
              { 21277, 10, -4 },
              { 26411, 10, -4 },
              { 3237, 10, -3 },
              { 24902, 10, -4 },
              { -58021, 10, -4 },
              { 44434, 10, -4 },
              { -26147, 10, -4 },
              { -66288, 10, -4 },
              { 74215, 10, -4 },
              { -50359, 10, -4 },
              { 68687, 10, -4 },
              { 83436, 10, -4 },
              { 62807, 10, -4 },
              { 64067, 10, -4 },
              { 51507, 10, -4 }
            },
            y {
              { 10838, 10, -4 },
              { -15226, 10, -4 },
              { 1427, 10, -4 },
              { -2609, 10, -4 },
              { -7078, 10, -4 },
              { 1643, 10, -3 },
              { -198, 10, -2 },
              { -23431, 10, -4 },
              { -33376, 10, -4 },
              { -31739, 10, -4 },
              { -12108, 10, -4 },
              { 12283, 10, -4 },
              { -13491, 10, -4 },
              { 10929, 10, -4 },
              { -4483, 10, -4 },
              { 368, 10, -3 },
              { 8216, 10, -4 },
              { -4287, 10, -4 },
              { 1867, 10, -3 },
              { 10676, 10, -4 },
              { 2469, 10, -4 },
              { -12808, 10, -4 },
              { 31524, 10, -4 },
              { 23619, 10, -4 },
              { 34052, 10, -4 },
              { 702, 10, -4 },
              { -14574, 10, -4 },
              { -7819, 10, -4 },
              { 17314, 10, -4 },
              { -12834, 10, -4 },
              { -20772, 10, -4 },
              { -29881, 10, -4 },
              { -17404, 10, -4 },
              { -41225, 10, -4 },
              { -35987, 10, -4 },
              { -26161, 10, -4 },
              { -41284, 10, -4 },
              { -19681, 10, -4 },
              { -14253, 10, -4 },
              { 11925, 10, -4 },
              { 22195, 10, -4 },
              { -13292, 10, -4 },
              { -23265, 10, -4 },
              { 18799, 10, -4 },
              { 12746, 10, -4 },
              { 2737, 10, -4 },
              { -18108, 10, -4 },
              { 39864, 10, -4 },
              { 25561, 10, -4 },
              { 5603, 10, -4 },
              { 44185, 10, -4 },
              { -21178, 10, -4 },
              { -9195, 10, -4 },
              { 10107, 10, -4 },
              { 24026, 10, -4 },
              { 23567, 10, -4 }
            },
            z {
              { 1502, 10, -3 },
              { 2659, 10, -4 },
              { -2579, 10, -4 },
              { -2845, 10, -4 },
              { 81, 10, -4 },
              { -3716, 10, -4 },
              { 15865, 10, -4 },
              { -7989, 10, -4 },
              { 13122, 10, -4 },
              { -866, 10, -4 },
              { -657, 10, -4 },
              { 1782, 10, -4 },
              { -7132, 10, -4 },
              { -4836, 10, -4 },
              { 51, 10, -3 },
              { -2034, 10, -4 },
              { -1074, 10, -4 },
              { -3345, 10, -4 },
              { -323, 10, -3 },
              { -586, 10, -4 },
              { 5605, 10, -4 },
              { -12906, 10, -4 },
              { -4861, 10, -4 },
              { -2248, 10, -4 },
              { -4388, 10, -4 },
              { 4994, 10, -4 },
              { -13517, 10, -4 },
              { -4567, 10, -4 },
              { 23738, 10, -4 },
              { 20122, 10, -4 },
              { 22786, 10, -4 },
              { -1226, 10, -3 },
              { -15996, 10, -4 },
              { 13139, 10, -4 },
              { 20541, 10, -4 },
              { -427, 10, -4 },
              { -5853, 10, -4 },
              { -5195, 10, -4 },
              { 10086, 10, -4 },
              { 12703, 10, -4 },
              { -824, 10, -4 },
              { -18056, 10, -4 },
              { -4276, 10, -4 },
              { -947, 10, -4 },
              { -15627, 10, -4 },
              { 1043, 10, -4 },
              { -2015, 10, -3 },
              { -6549, 10, -4 },
              { -1884, 10, -4 },
              { 11597, 10, -4 },
              { -5697, 10, -4 },
              { -20985, 10, -4 },
              { -506, 10, -3 },
              { 29938, 10, -4 },
              { 18259, 10, -4 },
              { 30557, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "0309637E00000006"
              },
              {
                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 { 1375004, 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 { 40631, 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 {
                  "10050765 1 18335706099539197476",
                  "10319926 262 18409443683267231312",
                  "10411042 1 18192155013622921771",
                  "11101153 10 18116441525135059156",
                  "11315181 36 17749112222388158839",
                  "11545043 162 18342457045309371344",
                  "12403259 415 18273494581268065816",
                  "12616971 3 16733275585490728813",
                  "13631057 29 18335421287857720043",
                  "13782708 43 18343866619665124934",
                  "14844126 61 18335704970890719819",
                  "15131766 46 15071480395072665151",
                  "15183329 4 16877941659342298054",
                  "15348495 7 18343579651219196328",
                  "1577012 14 17749118781631265462",
                  "15927050 60 18264769849423477515",
                  "16087824 20 18336264550017558621",
                  "16989713 51 18059291083966334343",
                  "17686467 74 17968379073926752772",
                  "17844677 252 18410862083379409796",
                  "18393751 57 16975601635205496777",
                  "18927931 339 18335144211091024839",
                  "21033648 29 18201705259540827464",
                  "21236236 1 18409451384159611847",
                  "220451 1 17603587387833862922",
                  "22393880 68 18411981321728809230",
                  "2303208 19 18130796655011500422",
                  "23081809 10 17386009464430639710",
                  "23559900 14 18342171142142744160",
                  "23569914 152 12111665371206646482",
                  "249057 3 18187649077216955093",
                  "2747138 104 18263088875731433787",
                  "3383291 50 18334016121099268243",
                  "3545911 37 18339925904938685132",
                  "397830 11 18200870781543923808",
                  "4073 2 18409732833456020562",
                  "4918590 53 17704067387319438650",
                  "5104073 3 18342455920075549306",
                  "5364581 5 18339917246300921713",
                  "5969126 39 18341324591968471271",
                  "59755656 215 18267584615826718844",
                  "6698420 124 18056483846830367921",
                  "9995097 60 18272651221194547620"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56603, 10, -2 },
                  { 1949, 10, -2 },
                  { 358, 10, -2 },
                  { 126, 10, -2 },
                  { 2136, 10, -2 },
                  { 4, 10, -2 },
                  { -62, 10, -2 },
                  { 4, 10, 0 },
                  { -141, 10, -2 },
                  { -888, 10, -2 },
                  { -19, 10, -2 },
                  { 157, 10, -2 },
                  { 12, 10, -2 },
                  { 362, 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 { 1237728, 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 { 3063, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              6,
              23,
              16,
              33,
              38,
              22,
              34,
              29,
              18,
              31,
              7,
              25,
              5,
              40,
              20,
              42,
              14,
              2,
              26,
              9,
              43,
              35,
              41,
              11,
              39,
              8,
              17,
              37,
              15,
              3,
              27,
              28,
              13,
              32,
              24,
              4,
              10,
              30,
              36,
              1,
              19,
              12,
              21
            }
          }
        }
      }
    },
    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",
          "11 0.37",
          "12 0.37",
          "13 0.37",
          "14 0.37",
          "15 0.41",
          "16 0.72",
          "18 0.1",
          "19 0.31",
          "2 -0.84",
          "20 -0.15",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.84",
          "4 -0.84",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 -0.62",
          "7 0.37",
          "8 0.37"
        }
      },
      {
        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 { 62, 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 {
          "8",
          "1 1 acceptor",
          "1 4 cation",
          "4 3 5 6 16 cation",
          "5 2 7 8 9 10 rings",
          "6 17 19 20 23 24 25 rings",
          "6 18 21 22 26 27 28 rings",
          "6 3 4 11 12 13 14 rings",
          "6 5 6 15 16 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}