PC-Compounds ::= {
  {
    id {
      id cid 72201039
    },
    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,
        57,
        58,
        59
      },
      element {
        cl,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        26,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        31,
        14,
        15,
        25,
        27,
        10,
        11,
        12,
        16,
        17,
        46,
        17,
        24,
        9,
        20,
        52,
        25,
        53,
        13,
        32,
        33,
        14,
        34,
        35,
        15,
        36,
        37,
        16,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        18,
        19,
        47,
        22,
        25,
        21,
        23,
        26,
        48,
        49,
        24,
        50,
        27,
        28,
        51,
        54,
        55,
        56,
        29,
        30,
        57,
        31,
        58,
        31,
        59
      },
      order {
        single,
        single,
        single,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 20,
        ltop 8,
        lbottom 21,
        right 23,
        rtop 27,
        rbottom 28,
        parity same,
        type planar
      }
    },
    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,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { -8078, 10, -3 },
              { 41623, 10, -4 },
              { -15306, 10, -4 },
              { -48676, 10, -4 },
              { 42907, 10, -4 },
              { 3965, 10, -3 },
              { 32868, 10, -4 },
              { -23491, 10, -4 },
              { -10616, 10, -4 },
              { 48449, 10, -4 },
              { 53259, 10, -4 },
              { 36925, 10, -4 },
              { 50464, 10, -4 },
              { 47267, 10, -4 },
              { 31326, 10, -4 },
              { 37388, 10, -4 },
              { 29604, 10, -4 },
              { 16723, 10, -4 },
              { 6537, 10, -4 },
              { -26164, 10, -4 },
              { -14313, 10, -4 },
              { 9501, 10, -4 },
              { -3858, 10, -3 },
              { 22705, 10, -4 },
              { -7163, 10, -4 },
              { -834, 10, -3 },
              { -50026, 10, -4 },
              { -4131, 10, -3 },
              { -63568, 10, -4 },
              { -53828, 10, -4 },
              { -65037, 10, -4 },
              { 41497, 10, -4 },
              { 57882, 10, -4 },
              { 61496, 10, -4 },
              { 57406, 10, -4 },
              { 2877, 10, -3 },
              { 44455, 10, -4 },
              { 54757, 10, -4 },
              { 57863, 10, -4 },
              { 3959, 10, -3 },
              { 5509, 10, -3 },
              { 2741, 10, -3 },
              { 23104, 10, -4 },
              { 30448, 10, -4 },
              { 3299, 10, -3 },
              { 49044, 10, -4 },
              { 14483, 10, -4 },
              { -16706, 10, -4 },
              { -6446, 10, -4 },
              { 1853, 10, -4 },
              { 25542, 10, -4 },
              { -30792, 10, -4 },
              { -4624, 10, -4 },
              { 353, 10, -4 },
              { -15554, 10, -4 },
              { -501, 10, -3 },
              { -33425, 10, -4 },
              { -71973, 10, -4 },
              { -55654, 10, -4 }
            },
            y {
              { -23734, 10, -4 },
              { -45724, 10, -4 },
              { 32564, 10, -4 },
              { 14168, 10, -4 },
              { -23195, 10, -4 },
              { 19609, 10, -4 },
              { 41127, 10, -4 },
              { 11552, 10, -4 },
              { 1637, 10, -3 },
              { -15915, 10, -4 },
              { -257, 10, -2 },
              { -35899, 10, -4 },
              { -1184, 10, -4 },
              { -33405, 10, -4 },
              { -43373, 10, -4 },
              { 5743, 10, -4 },
              { 28328, 10, -4 },
              { 23268, 10, -4 },
              { 31899, 10, -4 },
              { -1338, 10, -4 },
              { -9927, 10, -4 },
              { 4514, 10, -3 },
              { -6457, 10, -4 },
              { 49221, 10, -4 },
              { 27106, 10, -4 },
              { -17163, 10, -4 },
              { 2438, 10, -4 },
              { -20178, 10, -4 },
              { -3777, 10, -4 },
              { -2496, 10, -3 },
              { -16606, 10, -4 },
              { -1631, 10, -3 },
              { -20321, 10, -4 },
              { -3153, 10, -3 },
              { -16365, 10, -4 },
              { -34059, 10, -4 },
              { -42128, 10, -4 },
              { 3911, 10, -4 },
              { 43, 10, -4 },
              { -27541, 10, -4 },
              { -35801, 10, -4 },
              { -53104, 10, -4 },
              { -37851, 10, -4 },
              { 4945, 10, -4 },
              { 62, 10, -3 },
              { 23387, 10, -4 },
              { 12884, 10, -4 },
              { -17166, 10, -4 },
              { -3951, 10, -4 },
              { 52212, 10, -4 },
              { 59449, 10, -4 },
              { 17996, 10, -4 },
              { 12296, 10, -4 },
              { -23046, 10, -4 },
              { -24028, 10, -4 },
              { -10148, 10, -4 },
              { -2711, 10, -3 },
              { 2506, 10, -4 },
              { -35305, 10, -4 }
            },
            z {
              { -459, 10, -4 },
              { -13133, 10, -4 },
              { -12095, 10, -4 },
              { 722, 10, -3 },
              { 4215, 10, -4 },
              { 4912, 10, -4 },
              { -1853, 10, -4 },
              { 3481, 10, -4 },
              { 3794, 10, -4 },
              { 15611, 10, -4 },
              { -591, 10, -3 },
              { 8548, 10, -4 },
              { 12004, 10, -4 },
              { -1764, 10, -3 },
              { -3522, 10, -4 },
              { 8229, 10, -4 },
              { 1025, 10, -4 },
              { 344, 10, -4 },
              { -3542, 10, -4 },
              { 265, 10, -4 },
              { -3523, 10, -4 },
              { -6581, 10, -4 },
              { 88, 10, -4 },
              { -5591, 10, -4 },
              { -4422, 10, -4 },
              { 8476, 10, -4 },
              { 3924, 10, -4 },
              { -3649, 10, -4 },
              { 3552, 10, -4 },
              { -3712, 10, -4 },
              { -57, 10, -4 },
              { 241, 10, -2 },
              { 19076, 10, -4 },
              { -1587, 10, -4 },
              { -9829, 10, -4 },
              { 15637, 10, -4 },
              { 13548, 10, -4 },
              { 20735, 10, -4 },
              { 4014, 10, -4 },
              { -22837, 10, -4 },
              { -24914, 10, -4 },
              { -392, 10, -4 },
              { -8238, 10, -4 },
              { 16687, 10, -4 },
              { -406, 10, -4 },
              { 5395, 10, -4 },
              { 244, 10, -3 },
              { -11382, 10, -4 },
              { -8301, 10, -4 },
              { -9611, 10, -4 },
              { -7843, 10, -4 },
              { 621, 10, -3 },
              { 10885, 10, -4 },
              { 5353, 10, -4 },
              { 13024, 10, -4 },
              { 16191, 10, -4 },
              { -6281, 10, -4 },
              { 6298, 10, -4 },
              { -6449, 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 "044DB34F00000001"
              },
              {
                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 { 815008, 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 { 62428, 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 {
                  "10079526 769 18338536169712552928",
                  "10928967 22 17760096120823349986",
                  "11409948 41 18198604714466638671",
                  "11756154 67 18268435629178790470",
                  "12107183 9 18339931403246378393",
                  "12422481 6 18130790001848501021",
                  "13533116 47 18266455606458882729",
                  "1361 2 18337950207324515770",
                  "13785724 45 18340776935512362796",
                  "13989917 61 18338800129802776027",
                  "15250474 111 17982159325655031847",
                  "15400415 2 17689153835097930733",
                  "15467298 65 17911791681311626535",
                  "18365409 1 16822500164101796300",
                  "1979834 28 18270669974513994754",
                  "20028762 73 18267298923271309608",
                  "22889206 1 17842543313364475640",
                  "3534868 343 18264778838352815261",
                  "3886686 26 17840594695117705937",
                  "404807 14 18195817262825622123",
                  "4073 2 17610903774465891281",
                  "4144715 1 18260834838993693379",
                  "4394409 98 15664768734557589862",
                  "5309563 4 18410291368299242606",
                  "53794403 172 18336549442643686870",
                  "56633871 153 18268435633320894145",
                  "613672 6 18121755293492006404",
                  "6299153 45 18411987966792445889",
                  "6700243 42 17840033944404246758"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59732, 10, -2 },
                  { 1697, 10, -2 },
                  { 742, 10, -2 },
                  { 11, 10, -1 },
                  { 2489, 10, -2 },
                  { 278, 10, -2 },
                  { 8, 10, -2 },
                  { -172, 10, -1 },
                  { -126, 10, -2 },
                  { -1213, 10, -2 },
                  { 27, 10, -1 },
                  { -141, 10, -2 },
                  { -65, 10, -2 },
                  { 6, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1241514, 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 { 3393, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              19,
              89,
              90,
              74,
              103,
              75,
              82,
              55,
              36,
              91,
              25,
              77,
              95,
              44,
              105,
              57,
              61,
              70,
              38,
              49,
              73,
              93,
              60,
              56,
              66,
              72,
              16,
              71,
              92,
              14,
              2,
              76,
              78,
              48,
              96,
              35,
              100,
              20,
              68,
              39,
              46,
              67,
              47,
              11,
              64,
              17,
              24,
              97,
              29,
              26,
              85,
              23,
              42,
              106,
              81,
              13,
              50,
              87,
              31,
              102,
              54,
              53,
              99,
              51,
              33,
              37,
              32,
              4,
              98,
              59,
              69,
              62,
              40,
              88,
              15,
              6,
              3,
              79,
              41,
              10,
              63,
              34,
              27,
              45,
              5,
              101,
              28,
              12,
              94,
              43,
              9,
              21,
              80,
              86,
              52,
              58,
              84,
              83,
              65,
              104,
              22,
              7,
              18,
              8,
              30
            }
          }
        }
      }
    },
    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 -0.14",
          "10 0.27",
          "11 0.27",
          "12 0.27",
          "14 0.28",
          "15 0.28",
          "16 0.37",
          "17 0.41",
          "18 -0.15",
          "19 0.09",
          "2 -0.56",
          "20 -0.04",
          "21 0.14",
          "22 -0.15",
          "23 0.01",
          "24 0.16",
          "25 0.54",
          "27 0.54",
          "28 -0.15",
          "29 -0.14",
          "3 -0.57",
          "30 -0.15",
          "31 0.14",
          "4 -0.57",
          "46 0.4",
          "47 0.15",
          "5 -0.81",
          "50 0.15",
          "51 0.15",
          "52 0.4",
          "53 0.37",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.87",
          "7 -0.62",
          "8 -0.52",
          "9 -0.41"
        }
      },
      {
        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 { 112, 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 2 acceptor",
          "1 26 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 donor",
          "1 8 donor",
          "1 9 donor",
          "3 6 7 17 cation",
          "6 2 5 11 12 14 15 rings",
          "6 23 27 28 29 30 31 rings",
          "6 7 17 18 19 22 24 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 100
    }
  }
}