PC-Compounds ::= {
  {
    id {
      id cid 71040908
    },
    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,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        16,
        24,
        29,
        22,
        49,
        28,
        56,
        29,
        9,
        12,
        16,
        11,
        15,
        20,
        26,
        27,
        10,
        32,
        33,
        11,
        14,
        12,
        18,
        14,
        15,
        17,
        34,
        23,
        19,
        20,
        22,
        21,
        35,
        21,
        24,
        36,
        37,
        38,
        25,
        25,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        29,
        30,
        50,
        31,
        51,
        52,
        53,
        54,
        55
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 28,
        above 4,
        top 29,
        bottom 30,
        below 50,
        parity clockwise,
        type tetrahedral
      }
    },
    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 {
              { 28271, 10, -4 },
              { 51348, 10, -4 },
              { -72517, 10, -4 },
              { 84514, 10, -4 },
              { 71728, 10, -4 },
              { 9068, 10, -4 },
              { -20741, 10, -4 },
              { -53872, 10, -4 },
              { -589, 10, -4 },
              { -1338, 10, -3 },
              { -11342, 10, -4 },
              { 2793, 10, -4 },
              { -36371, 10, -4 },
              { -26094, 10, -4 },
              { -33236, 10, -4 },
              { 22601, 10, -4 },
              { -49559, 10, -4 },
              { 958, 10, -3 },
              { 30297, 10, -4 },
              { -53191, 10, -4 },
              { 23771, 10, -4 },
              { -59675, 10, -4 },
              { -43574, 10, -4 },
              { 44975, 10, -4 },
              { -5668, 10, -3 },
              { -52098, 10, -4 },
              { -66611, 10, -4 },
              { 70382, 10, -4 },
              { 64913, 10, -4 },
              { 64811, 10, -4 },
              { 70476, 10, -4 },
              { 2486, 10, -4 },
              { -785, 10, -4 },
              { -27609, 10, -4 },
              { 4888, 10, -4 },
              { -45726, 10, -4 },
              { -6251, 10, -3 },
              { 29018, 10, -4 },
              { -41516, 10, -4 },
              { 49442, 10, -4 },
              { 46557, 10, -4 },
              { -64433, 10, -4 },
              { -59848, 10, -4 },
              { -52347, 10, -4 },
              { -42314, 10, -4 },
              { -67159, 10, -4 },
              { -75235, 10, -4 },
              { -6761, 10, -3 },
              { -78094, 10, -4 },
              { 68017, 10, -4 },
              { 6724, 10, -3 },
              { 5388, 10, -3 },
              { 68327, 10, -4 },
              { 81313, 10, -4 },
              { 65977, 10, -4 },
              { 87907, 10, -4 }
            },
            y {
              { -11199, 10, -4 },
              { 3758, 10, -4 },
              { 1741, 10, -4 },
              { -6773, 10, -4 },
              { 719, 10, -3 },
              { 818, 10, -4 },
              { 19613, 10, -4 },
              { -22679, 10, -4 },
              { -10342, 10, -4 },
              { -3267, 10, -4 },
              { 10427, 10, -4 },
              { 12967, 10, -4 },
              { 1022, 10, -4 },
              { -8141, 10, -4 },
              { 14892, 10, -4 },
              { -497, 10, -4 },
              { -3336, 10, -4 },
              { 24462, 10, -4 },
              { 12488, 10, -4 },
              { -17865, 10, -4 },
              { 2403, 10, -3 },
              { 5823, 10, -4 },
              { 23774, 10, -4 },
              { 1176, 10, -3 },
              { 19372, 10, -4 },
              { -37195, 10, -4 },
              { -18907, 10, -4 },
              { -6276, 10, -4 },
              { 223, 10, -3 },
              { -20496, 10, -4 },
              { -29393, 10, -4 },
              { -17174, 10, -4 },
              { -1548, 10, -3 },
              { -1884, 10, -3 },
              { 34063, 10, -4 },
              { -23462, 10, -4 },
              { -20063, 10, -4 },
              { 33531, 10, -4 },
              { 34444, 10, -4 },
              { 2178, 10, -3 },
              { 7387, 10, -4 },
              { 26681, 10, -4 },
              { -4248, 10, -3 },
              { -40782, 10, -4 },
              { -4004, 10, -3 },
              { -22713, 10, -4 },
              { -22835, 10, -4 },
              { -8037, 10, -4 },
              { 9513, 10, -4 },
              { -1472, 10, -4 },
              { -2502, 10, -3 },
              { -20335, 10, -4 },
              { -25233, 10, -4 },
              { -30561, 10, -4 },
              { -39358, 10, -4 },
              { 2226, 10, -4 }
            },
            z {
              { -9566, 10, -4 },
              { -642, 10, -4 },
              { 1039, 10, -3 },
              { 7997, 10, -4 },
              { -10869, 10, -4 },
              { -4851, 10, -4 },
              { 2481, 10, -4 },
              { -8855, 10, -4 },
              { -4132, 10, -4 },
              { -108, 10, -3 },
              { -145, 10, -4 },
              { -2523, 10, -4 },
              { 3605, 10, -4 },
              { 816, 10, -4 },
              { 4351, 10, -4 },
              { -7482, 10, -4 },
              { 5641, 10, -4 },
              { -2678, 10, -4 },
              { -766, 10, -3 },
              { 492, 10, -3 },
              { -5346, 10, -4 },
              { 84, 10, -2 },
              { 7127, 10, -4 },
              { -10444, 10, -4 },
              { 9142, 10, -4 },
              { -931, 10, -3 },
              { -14981, 10, -4 },
              { 9312, 10, -4 },
              { -1989, 10, -4 },
              { 8693, 10, -4 },
              { 19677, 10, -4 },
              { 384, 10, -3 },
              { -13789, 10, -4 },
              { 57, 10, -4 },
              { -887, 10, -4 },
              { 1073, 10, -3 },
              { 10311, 10, -4 },
              { -5403, 10, -4 },
              { 7767, 10, -4 },
              { -10379, 10, -4 },
              { -2038, 10, -3 },
              { 11283, 10, -4 },
              { -3639, 10, -4 },
              { -19661, 10, -4 },
              { -528, 10, -3 },
              { -25248, 10, -4 },
              { -9471, 10, -4 },
              { -15789, 10, -4 },
              { 12146, 10, -4 },
              { 18869, 10, -4 },
              { -1004, 10, -4 },
              { 9495, 10, -4 },
              { 29571, 10, -4 },
              { 187, 10, -2 },
              { 19139, 10, -4 },
              { 944, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043BFF8C00000001"
              },
              {
                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 { 823143, 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 { 61122, 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 {
                  "10 15 17918273165012473960",
                  "10299344 5 18260271841674169192",
                  "10319926 262 18131343120405446018",
                  "10411042 1 17983860262550435007",
                  "10554248 39 17385728032076600598",
                  "11135926 11 18410008824155568791",
                  "11719270 70 18271530810445943558",
                  "12166972 35 18340492261102300824",
                  "12236239 1 18260271845732045420",
                  "13533116 47 18040436573738624520",
                  "13782708 43 17917710261549195378",
                  "14251764 18 18335423491492272212",
                  "14461889 52 17560803229939333166",
                  "15021287 119 17531257157762323237",
                  "15183329 4 18410864269275073220",
                  "15198563 99 14779540150355916230",
                  "15250474 111 18412261761898340383",
                  "1577012 14 18335428984418074228",
                  "20028762 73 18201161060924478062",
                  "21130935 74 18342175562270532434",
                  "21585481 151 18270119007937027954",
                  "23081809 10 18260839227838509052",
                  "23522609 53 18117871899906625276",
                  "23559900 14 18201721790944166417",
                  "3004659 81 18336000709417020972",
                  "3504750 166 18265609888447805548",
                  "397830 11 16773224219141396802",
                  "4073 2 17897175817661296872",
                  "4616759 239 17346320362974626003",
                  "4756088 132 16974198666595048311",
                  "5104073 3 18200322129188815921",
                  "59755656 520 17313109696173136627",
                  "6086070 43 18042104557957447949"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59368, 10, -2 },
                  { 2296, 10, -2 },
                  { 315, 10, -2 },
                  { 122, 10, -2 },
                  { 2476, 10, -2 },
                  { 16, 10, -1 },
                  { -1, 10, -1 },
                  { 1232, 10, -2 },
                  { -544, 10, -2 },
                  { -209, 10, -2 },
                  { 0, 10, 0 },
                  { 44, 10, -2 },
                  { 54, 10, -2 },
                  { -475, 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 { 129564, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3241, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              18,
              35,
              3,
              26,
              25,
              14,
              27,
              34,
              39,
              33,
              23,
              11,
              4,
              16,
              29,
              8,
              36,
              47,
              9,
              46,
              30,
              13,
              7,
              12,
              42,
              44,
              37,
              2,
              17,
              38,
              15,
              41,
              40,
              43,
              5,
              24,
              45,
              19,
              32,
              31,
              20,
              6,
              28,
              21,
              22,
              10
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.57",
          "10 -0.14",
          "11 0.34",
          "12 0.08",
          "14 -0.15",
          "15 0.31",
          "16 0.62",
          "17 -0.14",
          "18 -0.15",
          "19 -0.12",
          "2 -0.43",
          "20 0.41",
          "21 -0.15",
          "22 0.08",
          "23 -0.15",
          "24 0.42",
          "25 -0.15",
          "26 0.27",
          "27 0.27",
          "28 0.34",
          "29 0.66",
          "3 -0.53",
          "34 0.15",
          "35 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.68",
          "42 0.15",
          "49 0.45",
          "5 -0.57",
          "56 0.4",
          "6 -0.47",
          "7 -0.62",
          "8 -0.81",
          "9 0.44"
        }
      },
      {
        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 { 72, 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 3 donor",
          "1 31 hydrophobe",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "5 6 9 10 11 12 rings",
          "6 13 15 17 22 23 25 rings",
          "6 6 12 16 18 19 21 rings",
          "6 7 10 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}