PC-Compounds ::= {
  {
    id {
      id cid 59506984
    },
    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 {
        s,
        f,
        f,
        f,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        17,
        17,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35
      },
      aid2 {
        16,
        18,
        36,
        36,
        36,
        15,
        30,
        15,
        16,
        42,
        16,
        17,
        19,
        22,
        25,
        18,
        19,
        24,
        30,
        52,
        13,
        14,
        15,
        37,
        14,
        38,
        39,
        40,
        41,
        18,
        20,
        21,
        21,
        43,
        44,
        23,
        26,
        24,
        45,
        27,
        46,
        47,
        48,
        28,
        49,
        28,
        50,
        51,
        30,
        31,
        33,
        32,
        53,
        34,
        36,
        35,
        54,
        35,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          50,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { -47019, 10, -4 },
              { 71352, 10, -4 },
              { 49918, 10, -4 },
              { 61856, 10, -4 },
              { -6857, 10, -3 },
              { 23582, 10, -4 },
              { -63612, 10, -4 },
              { -47069, 10, -4 },
              { -815, 10, -3 },
              { -26366, 10, -4 },
              { 35146, 10, -4 },
              { -81757, 10, -4 },
              { -78779, 10, -4 },
              { -81885, 10, -4 },
              { -70648, 10, -4 },
              { -53062, 10, -4 },
              { -36868, 10, -4 },
              { -35427, 10, -4 },
              { -18102, 10, -4 },
              { -27982, 10, -4 },
              { -1841, 10, -3 },
              { 4543, 10, -4 },
              { 13597, 10, -4 },
              { 26087, 10, -4 },
              { -10505, 10, -4 },
              { 798, 10, -3 },
              { 29524, 10, -4 },
              { 20471, 10, -4 },
              { 45132, 10, -4 },
              { 33466, 10, -4 },
              { 47143, 10, -4 },
              { 58087, 10, -4 },
              { 54064, 10, -4 },
              { 67021, 10, -4 },
              { 65007, 10, -4 },
              { 60235, 10, -4 },
              { -91415, 10, -4 },
              { -86299, 10, -4 },
              { -68587, 10, -4 },
              { -73758, 10, -4 },
              { -91487, 10, -4 },
              { -66675, 10, -4 },
              { -28558, 10, -4 },
              { -11633, 10, -4 },
              { 10378, 10, -4 },
              { -8521, 10, -4 },
              { -3965, 10, -4 },
              { -20802, 10, -4 },
              { 1001, 10, -4 },
              { 39219, 10, -4 },
              { 23144, 10, -4 },
              { 44101, 10, -4 },
              { 40273, 10, -4 },
              { 527, 10, -2 },
              { 75594, 10, -4 },
              { 71915, 10, -4 }
            },
            y {
              { 1411, 10, -4 },
              { -44301, 10, -4 },
              { -46329, 10, -4 },
              { -35153, 10, -4 },
              { -20004, 10, -4 },
              { -156, 10, -3 },
              { -13709, 10, -4 },
              { -1151, 10, -4 },
              { 33032, 10, -4 },
              { 18268, 10, -4 },
              { 17118, 10, -4 },
              { -29305, 10, -4 },
              { -39837, 10, -4 },
              { -43803, 10, -4 },
              { -20554, 10, -4 },
              { -5054, 10, -4 },
              { 7646, 10, -4 },
              { 1017, 10, -3 },
              { 24268, 10, -4 },
              { 14182, 10, -4 },
              { 22666, 10, -4 },
              { 35554, 10, -4 },
              { 25095, 10, -4 },
              { 2758, 10, -3 },
              { 37774, 10, -4 },
              { 485, 10, -2 },
              { 40524, 10, -4 },
              { 50984, 10, -4 },
              { -5151, 10, -4 },
              { 3599, 10, -4 },
              { -16774, 10, -4 },
              { -24988, 10, -4 },
              { -1742, 10, -4 },
              { -21578, 10, -4 },
              { -9956, 10, -4 },
              { -3742, 10, -3 },
              { -24387, 10, -4 },
              { -41776, 10, -4 },
              { -41167, 10, -4 },
              { -47678, 10, -4 },
              { -48424, 10, -4 },
              { -15257, 10, -4 },
              { 12701, 10, -4 },
              { 27849, 10, -4 },
              { 15314, 10, -4 },
              { 29785, 10, -4 },
              { 46202, 10, -4 },
              { 41315, 10, -4 },
              { 5673, 10, -3 },
              { 4261, 10, -3 },
              { 61062, 10, -4 },
              { 20064, 10, -4 },
              { -19507, 10, -4 },
              { 6988, 10, -4 },
              { -27847, 10, -4 },
              { -7353, 10, -4 }
            },
            z {
              { -1677, 10, -3 },
              { -3992, 10, -4 },
              { -7033, 10, -4 },
              { -21281, 10, -4 },
              { 18963, 10, -4 },
              { -3215, 10, -4 },
              { -3248, 10, -4 },
              { 8976, 10, -4 },
              { -9888, 10, -4 },
              { -13649, 10, -4 },
              { 5169, 10, -4 },
              { 2015, 10, -4 },
              { -825, 10, -3 },
              { 5885, 10, -4 },
              { 6919, 10, -4 },
              { -2064, 10, -4 },
              { 5764, 10, -4 },
              { -7839, 10, -4 },
              { -4787, 10, -4 },
              { 14484, 10, -4 },
              { 8981, 10, -4 },
              { -4106, 10, -4 },
              { -2314, 10, -4 },
              { 3379, 10, -4 },
              { -23571, 10, -4 },
              { -206, 10, -4 },
              { 7278, 10, -4 },
              { 5483, 10, -4 },
              { 4777, 10, -4 },
              { 1894, 10, -4 },
              { -2668, 10, -4 },
              { 42, 10, -4 },
              { 14935, 10, -4 },
              { 10199, 10, -4 },
              { 17646, 10, -4 },
              { -7909, 10, -4 },
              { 1435, 10, -4 },
              { -15802, 10, -4 },
              { -11666, 10, -4 },
              { 11908, 10, -4 },
              { 783, 10, -3 },
              { -12822, 10, -4 },
              { 25219, 10, -4 },
              { 1569, 10, -3 },
              { -5609, 10, -4 },
              { -30808, 10, -4 },
              { -26101, 10, -4 },
              { -24854, 10, -4 },
              { -152, 10, -3 },
              { 1173, 10, -3 },
              { 8526, 10, -4 },
              { 8956, 10, -4 },
              { -10643, 10, -4 },
              { 21244, 10, -4 },
              { 12485, 10, -4 },
              { 25614, 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 "038C012800000001"
              },
              {
                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 { 115379, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 45762, 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 {
                  "10319688 140 18264491857069339996",
                  "10533779 47 18043259140768743027",
                  "10556698 54 13840257130400820247",
                  "11399510 152 17775555442734807584",
                  "11409948 35 18268144431456729879",
                  "11409948 41 18052805126185299911",
                  "117089 54 18410577262322657582",
                  "11761917 116 18338807719690132710",
                  "11828042 200 18267316344165798902",
                  "12342043 65 18261102007002292045",
                  "12717326 120 18120644744595540866",
                  "13383661 66 18270399382974323978",
                  "1361 87 17313965124429653723",
                  "13782708 43 18114459063521696061",
                  "13947947 140 18408887313499158555",
                  "13989917 61 18265613363050305763",
                  "14040222 275 18336847349722192899",
                  "14950920 106 16629661965387616232",
                  "15152005 1 18411419488172408463",
                  "15448158 91 18336818728302420452",
                  "15467298 65 17623279881754330207",
                  "15510800 12 18408880720175758647",
                  "15779827 34 17100891999436221315",
                  "16728300 4 18202004357021567509",
                  "16990366 60 18334565833451390626",
                  "17492 89 18411418436427238025",
                  "19841028 212 18336826519884785531",
                  "20165401 70 18195525016429758895",
                  "208703 8 18409722959125987499",
                  "21130935 74 18267024050307861257",
                  "21307412 95 18189045409628814285",
                  "21867126 195 18408600358150252066",
                  "229767 8 18410013208546921079",
                  "23569914 2 11571794639932096062",
                  "23569943 247 18261106366757373971",
                  "255183 451 18408044034724199941",
                  "2835820 82 18338236089560339459",
                  "3504750 166 18413395337560178369",
                  "3991529 202 18339938052224173619",
                  "4073 2 17764863595200025824",
                  "4756088 132 18049996693149923514",
                  "4756326 101 13768785641602831534",
                  "484985 159 17907297650496662480",
                  "54131252 217 17607270897373579734",
                  "5718773 13 18334571365342705291",
                  "57676310 184 17553783767572809894",
                  "57816373 69 18337112358300075751",
                  "6201320 221 18056743542349628919",
                  "6441014 3 18266458694155428426",
                  "9555976 147 17631751413056581881",
                  "9980921 52 18056745741230453039"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 68625, 10, -2 },
                  { 2396, 10, -2 },
                  { 807, 10, -2 },
                  { 155, 10, -2 },
                  { 2583, 10, -2 },
                  { 16, 10, -2 },
                  { -31, 10, -2 },
                  { 4646, 10, -2 },
                  { 362, 10, -2 },
                  { -65, 10, -1 },
                  { -188, 10, -2 },
                  { 3, 10, -2 },
                  { 1, 10, -2 },
                  { 338, 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 { 1494112, 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 { 3788, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              31,
              33,
              71,
              17,
              11,
              41,
              64,
              4,
              62,
              59,
              69,
              54,
              57,
              58,
              42,
              78,
              29,
              12,
              67,
              66,
              21,
              28,
              65,
              77,
              76,
              70,
              9,
              61,
              2,
              39,
              72,
              10,
              79,
              75,
              37,
              56,
              19,
              22,
              32,
              82,
              38,
              80,
              50,
              5,
              30,
              47,
              53,
              23,
              18,
              6,
              36,
              34,
              60,
              74,
              25,
              27,
              45,
              20,
              8,
              14,
              81,
              51,
              83,
              44,
              24,
              35,
              55,
              43,
              16,
              3,
              7,
              40,
              84,
              46,
              49,
              68,
              48,
              63,
              26,
              52,
              73,
              13,
              15
            }
          }
        }
      }
    },
    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 {
          "53",
          "1 -0.08",
          "10 -0.57",
          "11 -0.55",
          "12 -0.1",
          "13 -0.2",
          "14 -0.2",
          "15 0.63",
          "16 0.44",
          "17 0.23",
          "18 0.3",
          "19 0.41",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 0.1",
          "23 -0.15",
          "24 0.12",
          "25 0.37",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.09",
          "3 -0.34",
          "30 0.54",
          "31 -0.15",
          "32 -0.14",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 1.16",
          "37 0.1",
          "38 0.1",
          "39 0.1",
          "4 -0.34",
          "40 0.1",
          "41 0.1",
          "42 0.37",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.57",
          "7 -0.49",
          "8 -0.57",
          "9 -0.57"
        }
      },
      {
        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 { 96, 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 {
          "9",
          "1 11 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "3 9 10 19 cation",
          "5 1 8 16 17 18 rings",
          "6 10 17 18 19 20 21 rings",
          "6 22 23 24 26 27 28 rings",
          "6 29 31 32 33 34 35 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 10
    }
  }
}