PC-Compounds ::= {
  {
    id {
      id cid 60182255
    },
    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
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        16,
        8,
        8,
        9,
        10,
        12,
        13,
        14,
        41,
        15,
        16,
        19,
        15,
        18,
        24,
        11,
        29,
        30,
        13,
        31,
        32,
        14,
        33,
        34,
        15,
        35,
        36,
        37,
        38,
        39,
        40,
        17,
        18,
        20,
        21,
        22,
        23,
        24,
        42,
        25,
        43,
        26,
        44,
        27,
        45,
        25,
        46,
        28,
        47,
        28,
        48,
        49
      },
      order {
        double,
        single,
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          48,
          49
        },
        conformers {
          {
            x {
              { 12794, 10, -4 },
              { 68043, 10, -4 },
              { 6004, 10, -3 },
              { -24609, 10, -4 },
              { -5153, 10, -3 },
              { -1465, 10, -4 },
              { 7622, 10, -4 },
              { 58524, 10, -4 },
              { -21739, 10, -4 },
              { -38646, 10, -4 },
              { -27618, 10, -4 },
              { -15923, 10, -4 },
              { -487, 10, -2 },
              { -42257, 10, -4 },
              { -2441, 10, -4 },
              { 10782, 10, -4 },
              { 2223, 10, -3 },
              { 20205, 10, -4 },
              { -12616, 10, -4 },
              { 34908, 10, -4 },
              { 31064, 10, -4 },
              { -1716, 10, -3 },
              { -18897, 10, -4 },
              { 45637, 10, -4 },
              { 43724, 10, -4 },
              { -27985, 10, -4 },
              { -29722, 10, -4 },
              { -34266, 10, -4 },
              { -10898, 10, -4 },
              { -25054, 10, -4 },
              { -41326, 10, -4 },
              { -39861, 10, -4 },
              { -26346, 10, -4 },
              { -21715, 10, -4 },
              { -14912, 10, -4 },
              { -19706, 10, -4 },
              { -45643, 10, -4 },
              { -58114, 10, -4 },
              { -42702, 10, -4 },
              { -46033, 10, -4 },
              { -5182, 10, -3 },
              { 36258, 10, -4 },
              { 29699, 10, -4 },
              { -12457, 10, -4 },
              { -15283, 10, -4 },
              { 51843, 10, -4 },
              { -31543, 10, -4 },
              { -34563, 10, -4 },
              { -4269, 10, -3 }
            },
            y {
              { 21344, 10, -4 },
              { -8191, 10, -4 },
              { 9588, 10, -4 },
              { -10637, 10, -4 },
              { -22964, 10, -4 },
              { 7345, 10, -4 },
              { -12123, 10, -4 },
              { -508, 10, -4 },
              { -23396, 10, -4 },
              { -9175, 10, -4 },
              { -23935, 10, -4 },
              { -9095, 10, -4 },
              { -9335, 10, -4 },
              { -28306, 10, -4 },
              { -4385, 10, -4 },
              { 11181, 10, -4 },
              { 2255, 10, -4 },
              { -8891, 10, -4 },
              { 16237, 10, -4 },
              { 5079, 10, -4 },
              { -17244, 10, -4 },
              { 19262, 10, -4 },
              { 2184, 10, -3 },
              { -3326, 10, -4 },
              { -14477, 10, -4 },
              { 27892, 10, -4 },
              { 30469, 10, -4 },
              { 33494, 10, -4 },
              { -24499, 10, -4 },
              { -31982, 10, -4 },
              { -16694, 10, -4 },
              { 555, 10, -4 },
              { -14198, 10, -4 },
              { -31015, 10, -4 },
              { -18504, 10, -4 },
              { -1778, 10, -4 },
              { -2861, 10, -4 },
              { -5129, 10, -4 },
              { -3925, 10, -3 },
              { -25786, 10, -4 },
              { -29127, 10, -4 },
              { 13841, 10, -4 },
              { -26012, 10, -4 },
              { 14884, 10, -4 },
              { 1992, 10, -3 },
              { -21256, 10, -4 },
              { 30222, 10, -4 },
              { 34894, 10, -4 },
              { 40218, 10, -4 }
            },
            z {
              { 8737, 10, -4 },
              { 41, 10, -2 },
              { 1419, 10, -3 },
              { -4601, 10, -4 },
              { 713, 10, -3 },
              { -3736, 10, -4 },
              { -13959, 10, -4 },
              { 6895, 10, -4 },
              { 2113, 10, -4 },
              { -8654, 10, -4 },
              { 16222, 10, -4 },
              { -1632, 10, -3 },
              { 2902, 10, -4 },
              { 17032, 10, -4 },
              { -11261, 10, -4 },
              { 2127, 10, -4 },
              { -649, 10, -4 },
              { -8786, 10, -4 },
              { -1972, 10, -4 },
              { 4574, 10, -4 },
              { -11661, 10, -4 },
              { 10864, 10, -4 },
              { -13094, 10, -4 },
              { 1638, 10, -4 },
              { -6483, 10, -4 },
              { 12579, 10, -4 },
              { -11382, 10, -4 },
              { 1455, 10, -4 },
              { 3371, 10, -4 },
              { -3867, 10, -4 },
              { -16207, 10, -4 },
              { -13577, 10, -4 },
              { 21139, 10, -4 },
              { 22186, 10, -4 },
              { -21886, 10, -4 },
              { -23505, 10, -4 },
              { 11207, 10, -4 },
              { -835, 10, -4 },
              { 16422, 10, -4 },
              { 27016, 10, -4 },
              { -986, 10, -4 },
              { 10867, 10, -4 },
              { -17949, 10, -4 },
              { 19632, 10, -4 },
              { -23161, 10, -4 },
              { -899, 10, -3 },
              { 22571, 10, -4 },
              { -20038, 10, -4 },
              { 2789, 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 "03964EEF00000001"
              },
              {
                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 { 1036968, 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 { 55931, 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 {
                  "10688039 33 18336270145293886509",
                  "11135609 12 18335703874782632601",
                  "12422481 6 17984735301563926107",
                  "12788726 201 18262534691626232800",
                  "12930653 34 18338798918574090598",
                  "13140716 1 17982444103498581262",
                  "13540713 4 18130234731434008902",
                  "13583140 156 17532094899665430240",
                  "14178342 30 18187931638387588846",
                  "17349148 13 13118264993823137142",
                  "21033648 29 17631996586478582562",
                  "21049683 118 17979052913502113593",
                  "21236236 1 18341609283031440036",
                  "21756936 100 13758356678538429358",
                  "22182313 1 17917722253577739462",
                  "23559900 14 18114737256347035157",
                  "283562 15 18410849937565513095",
                  "3027735 51 18337114471429871203",
                  "3380486 145 17982721167865262151",
                  "350125 39 18271805765393591380",
                  "3729539 64 8645679286152098088",
                  "376196 1 17553476977683874501",
                  "4073 2 18339080385614623954",
                  "4340502 62 17911816669768587353",
                  "4409770 3 18409438186204847767",
                  "469060 322 17676492722226661557",
                  "484985 159 18040431084111557227",
                  "497634 4 17894911841187780620",
                  "5104073 3 18341603764874288418",
                  "57527295 17 18121184703256269271",
                  "6004065 56 18125437760013708063",
                  "7226269 152 18261107483348740583",
                  "81228 2 18335717026626230829",
                  "9981440 41 17916008067273165038"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53371, 10, -2 },
                  { 118, 10, -1 },
                  { 366, 10, -2 },
                  { 15, 10, -1 },
                  { 165, 10, -1 },
                  { 132, 10, -2 },
                  { 3, 10, -2 },
                  { -411, 10, -2 },
                  { 399, 10, -2 },
                  { -622, 10, -2 },
                  { 85, 10, -2 },
                  { -57, 10, -2 },
                  { -23, 10, -2 },
                  { 198, 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 { 1159818, 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 { 2876, 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,
              18,
              19,
              25,
              12,
              13,
              20,
              7,
              3,
              23,
              17,
              22,
              24,
              5,
              6,
              21,
              4,
              14,
              11,
              10,
              2,
              16,
              8,
              15,
              9
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.57",
          "10 0.27",
          "12 0.33",
          "13 0.27",
          "14 0.27",
          "15 0.45",
          "16 0.54",
          "17 0.09",
          "18 0.18",
          "19 0.12",
          "2 -0.52",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.13",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.52",
          "4 -0.81",
          "41 0.36",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.9",
          "6 -0.24",
          "7 -0.63",
          "8 0.91",
          "9 0.27"
        }
      },
      {
        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 { 54, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 5 donor",
          "6 17 18 20 21 24 25 rings",
          "6 19 22 23 26 27 28 rings",
          "6 6 7 15 16 17 18 rings",
          "7 4 5 9 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 5
    }
  }
}