PC-Compounds ::= {
  {
    id {
      id cid 60138208
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        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 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        16,
        9,
        9,
        10,
        11,
        12,
        13,
        14,
        41,
        15,
        16,
        17,
        15,
        19,
        24,
        29,
        30,
        25,
        13,
        31,
        32,
        14,
        33,
        34,
        15,
        35,
        36,
        37,
        38,
        39,
        40,
        18,
        20,
        21,
        19,
        22,
        23,
        26,
        42,
        27,
        43,
        25,
        44,
        28,
        45,
        26,
        27,
        28,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 11186, 10, -4 },
              { 72303, 10, -4 },
              { 59819, 10, -4 },
              { -16182, 10, -4 },
              { -31836, 10, -4 },
              { 1219, 10, -4 },
              { 15196, 10, -4 },
              { -50223, 10, -4 },
              { 61074, 10, -4 },
              { -9805, 10, -4 },
              { -2989, 10, -3 },
              { -8295, 10, -4 },
              { -18136, 10, -4 },
              { -38102, 10, -4 },
              { 3429, 10, -4 },
              { 11976, 10, -4 },
              { -11896, 10, -4 },
              { 25395, 10, -4 },
              { 26442, 10, -4 },
              { -17171, 10, -4 },
              { -19349, 10, -4 },
              { 36839, 10, -4 },
              { 3914, 10, -3 },
              { -37352, 10, -4 },
              { 49426, 10, -4 },
              { -29899, 10, -4 },
              { -32078, 10, -4 },
              { 50584, 10, -4 },
              { -55788, 10, -4 },
              { -58023, 10, -4 },
              { 137, 10, -4 },
              { -8493, 10, -4 },
              { -34818, 10, -4 },
              { -29847, 10, -4 },
              { -4803, 10, -4 },
              { -13959, 10, -4 },
              { -1345, 10, -3 },
              { -18277, 10, -4 },
              { -39456, 10, -4 },
              { -48088, 10, -4 },
              { -37241, 10, -4 },
              { -11537, 10, -4 },
              { -15274, 10, -4 },
              { 35783, 10, -4 },
              { 40184, 10, -4 },
              { -33564, 10, -4 },
              { -37445, 10, -4 },
              { 60222, 10, -4 },
              { -65831, 10, -4 },
              { -49649, 10, -4 },
              { -56766, 10, -4 },
              { -67759, 10, -4 },
              { -60079, 10, -4 },
              { -52923, 10, -4 }
            },
            y {
              { 20454, 10, -4 },
              { 6211, 10, -4 },
              { 22116, 10, -4 },
              { -21221, 10, -4 },
              { -38163, 10, -4 },
              { 2091, 10, -4 },
              { -15164, 10, -4 },
              { 24709, 10, -4 },
              { 11342, 10, -4 },
              { -31483, 10, -4 },
              { -25179, 10, -4 },
              { -18677, 10, -4 },
              { -34208, 10, -4 },
              { -27938, 10, -4 },
              { -10132, 10, -4 },
              { 9548, 10, -4 },
              { 7858, 10, -4 },
              { 3733, 10, -4 },
              { -8263, 10, -4 },
              { 10765, 10, -4 },
              { 1055, 10, -3 },
              { 10272, 10, -4 },
              { -13693, 10, -4 },
              { 19053, 10, -4 },
              { 4752, 10, -4 },
              { 16362, 10, -4 },
              { 16147, 10, -4 },
              { -7218, 10, -4 },
              { 2776, 10, -3 },
              { 27616, 10, -4 },
              { -28214, 10, -4 },
              { -40839, 10, -4 },
              { -17154, 10, -4 },
              { -34098, 10, -4 },
              { -27974, 10, -4 },
              { -1335, 10, -3 },
              { -42271, 10, -4 },
              { -25334, 10, -4 },
              { -18683, 10, -4 },
              { -31392, 10, -4 },
              { -39309, 10, -4 },
              { 8614, 10, -4 },
              { 8713, 10, -4 },
              { 19627, 10, -4 },
              { -23058, 10, -4 },
              { 18408, 10, -4 },
              { 18123, 10, -4 },
              { -11823, 10, -4 },
              { 32072, 10, -4 },
              { 35127, 10, -4 },
              { 18713, 10, -4 },
              { 31967, 10, -4 },
              { 18497, 10, -4 },
              { 34898, 10, -4 }
            },
            z {
              { 6939, 10, -4 },
              { 4075, 10, -4 },
              { 12625, 10, -4 },
              { -2664, 10, -4 },
              { 14886, 10, -4 },
              { -3941, 10, -4 },
              { -12485, 10, -4 },
              { 52, 10, -3 },
              { 6318, 10, -4 },
              { 5684, 10, -4 },
              { -6144, 10, -4 },
              { -14702, 10, -4 },
              { 18233, 10, -4 },
              { 6475, 10, -4 },
              { -10335, 10, -4 },
              { 133, 10, -3 },
              { -2808, 10, -4 },
              { -814, 10, -4 },
              { -7854, 10, -4 },
              { 9773, 10, -4 },
              { -14288, 10, -4 },
              { 3905, 10, -4 },
              { -10136, 10, -4 },
              { -603, 10, -4 },
              { 1569, 10, -4 },
              { 10876, 10, -4 },
              { -13184, 10, -4 },
              { -5456, 10, -4 },
              { 1355, 10, -3 },
              { -11346, 10, -4 },
              { 8941, 10, -4 },
              { 79, 10, -4 },
              { -11757, 10, -4 },
              { -12554, 10, -4 },
              { -19372, 10, -4 },
              { -22379, 10, -4 },
              { 23982, 10, -4 },
              { 2469, 10, -3 },
              { 12217, 10, -4 },
              { 3582, 10, -4 },
              { 23453, 10, -4 },
              { 18819, 10, -4 },
              { -24193, 10, -4 },
              { 934, 10, -3 },
              { -15564, 10, -4 },
              { 20886, 10, -4 },
              { -2241, 10, -3 },
              { -747, 10, -3 },
              { 12755, 10, -4 },
              { 18851, 10, -4 },
              { 19654, 10, -4 },
              { -8827, 10, -4 },
              { -17063, 10, -4 },
              { -1775, 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 "0395A2E000000001"
              },
              {
                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 { 1188161, 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 { 61008, 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 {
                  "10074138 170 18040721393862213683",
                  "10675989 125 17619066127841818825",
                  "10906281 52 17988934331527068892",
                  "11007060 377 18341328921095187993",
                  "12166972 35 12679162925847090289",
                  "12236239 1 17131545016916232789",
                  "12422481 6 18052574129494761707",
                  "12597179 24 18339364067766759255",
                  "12788726 201 18265602350980973299",
                  "13140716 1 18341333289055894078",
                  "13540713 4 18200610150128254206",
                  "13583140 156 16877652444428448980",
                  "14790565 3 17985552139086380041",
                  "15338160 23 18264775526620948900",
                  "15927050 60 18336543803225358003",
                  "20642791 13 18410576223341713391",
                  "21033648 144 18340761551319564068",
                  "21033648 29 18042966471598757572",
                  "21049683 118 18265872714839768795",
                  "21236236 1 18341047496956185742",
                  "22182313 1 17988380233885957870",
                  "22224240 67 18336831884404666537",
                  "23558518 356 17970636409172391585",
                  "23559900 14 18200594679977865726",
                  "244849 19 17773342087220659759",
                  "283562 15 18337383954779036039",
                  "335352 9 18131069274287659156",
                  "34797466 226 13326269504028279904",
                  "350125 39 18198343064256800164",
                  "3759504 43 18335421240470291341",
                  "404807 14 14397901639570318094",
                  "4058900 60 18049169869459110641",
                  "4073 2 18410574003259793738",
                  "4258327 124 18115040695850334284",
                  "4340502 62 18267879281075224157",
                  "4409770 3 18339635759066725055",
                  "469060 322 17240479242880189671",
                  "5104073 3 18338223943539909282",
                  "5171179 24 17558252491927774377",
                  "563151 248 17749104453029691530",
                  "59755656 520 18335137544663114253",
                  "6669772 16 18264206911774566539",
                  "7288768 16 18339925918224247101",
                  "7399639 24 17826237290221770413",
                  "9981440 41 16839618292935360857"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56989, 10, -2 },
                  { 1326, 10, -2 },
                  { 424, 10, -2 },
                  { 145, 10, -2 },
                  { 1417, 10, -2 },
                  { 349, 10, -2 },
                  { -6, 10, -2 },
                  { -1093, 10, -2 },
                  { -241, 10, -2 },
                  { -666, 10, -2 },
                  { -161, 10, -2 },
                  { -89, 10, -2 },
                  { 3, 10, -1 },
                  { 211, 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 { 1235278, 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 { 3114, 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,
              6,
              8,
              9,
              2,
              7,
              10,
              5,
              4,
              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 {
          "38",
          "1 -0.57",
          "10 0.27",
          "11 0.27",
          "12 0.33",
          "13 0.27",
          "14 0.27",
          "15 0.45",
          "16 0.54",
          "17 0.12",
          "18 0.09",
          "19 0.18",
          "2 -0.52",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.1",
          "25 0.13",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.37",
          "3 -0.52",
          "30 0.37",
          "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",
          "5 -0.9",
          "6 -0.24",
          "7 -0.63",
          "8 -0.84",
          "9 0.91"
        }
      },
      {
        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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "1 5 donor",
          "1 8 cation",
          "6 17 20 21 24 26 27 rings",
          "6 18 19 22 23 25 28 rings",
          "6 4 5 10 11 13 14 rings",
          "6 6 7 15 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}