PC-Compounds ::= {
  {
    id {
      id cid 53451410
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        13,
        14,
        12,
        20,
        28,
        29,
        29,
        9,
        12,
        13,
        13,
        17,
        9,
        10,
        11,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        14,
        15,
        16,
        39,
        18,
        19,
        22,
        23,
        20,
        40,
        21,
        41,
        24,
        24,
        42,
        25,
        44,
        26,
        45,
        43,
        27,
        46,
        27,
        47,
        48,
        29,
        49,
        50
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 1,
        lbottom 12,
        right 15,
        rtop 16,
        rbottom 39,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -608, 10, -3 },
              { -27586, 10, -4 },
              { 43242, 10, -4 },
              { 51766, 10, -4 },
              { 47814, 10, -4 },
              { -3041, 10, -3 },
              { -27593, 10, -4 },
              { -48359, 10, -4 },
              { -44636, 10, -4 },
              { -4274, 10, -3 },
              { -63514, 10, -4 },
              { -23124, 10, -4 },
              { -22985, 10, -4 },
              { -875, 10, -3 },
              { 652, 10, -4 },
              { 15045, 10, -4 },
              { -1811, 10, -3 },
              { 22424, 10, -4 },
              { 21278, 10, -4 },
              { 36037, 10, -4 },
              { 34889, 10, -4 },
              { -15165, 10, -4 },
              { -11648, 10, -4 },
              { 42271, 10, -4 },
              { -5756, 10, -4 },
              { -2239, 10, -4 },
              { 704, 10, -4 },
              { 36284, 10, -4 },
              { 46289, 10, -4 },
              { -43911, 10, -4 },
              { -48982, 10, -4 },
              { -48884, 10, -4 },
              { -46204, 10, -4 },
              { -31811, 10, -4 },
              { -46014, 10, -4 },
              { -67628, 10, -4 },
              { -66021, 10, -4 },
              { -685, 10, -2 },
              { -2096, 10, -4 },
              { 17507, 10, -4 },
              { 15655, 10, -4 },
              { 39743, 10, -4 },
              { 5287, 10, -3 },
              { -20159, 10, -4 },
              { -13885, 10, -4 },
              { -3464, 10, -4 },
              { 2794, 10, -4 },
              { 803, 10, -3 },
              { 32167, 10, -4 },
              { 28264, 10, -4 }
            },
            y {
              { -568, 10, -4 },
              { -31572, 10, -4 },
              { -7078, 10, -4 },
              { 19345, 10, -4 },
              { 17647, 10, -4 },
              { -8358, 10, -4 },
              { 15132, 10, -4 },
              { -6183, 10, -4 },
              { -802, 10, -3 },
              { -17729, 10, -4 },
              { -5261, 10, -4 },
              { -20316, 10, -4 },
              { 3119, 10, -4 },
              { -17434, 10, -4 },
              { -26883, 10, -4 },
              { -24662, 10, -4 },
              { 25244, 10, -4 },
              { -16823, 10, -4 },
              { -304, 10, -2 },
              { -14725, 10, -4 },
              { -283, 10, -2 },
              { 29093, 10, -4 },
              { 31415, 10, -4 },
              { -20464, 10, -4 },
              { 39116, 10, -4 },
              { 41438, 10, -4 },
              { 45289, 10, -4 },
              { 3396, 10, -4 },
              { 14543, 10, -4 },
              { 3139, 10, -4 },
              { -17339, 10, -4 },
              { 199, 10, -4 },
              { -16985, 10, -4 },
              { -17538, 10, -4 },
              { -27446, 10, -4 },
              { 3115, 10, -4 },
              { -3664, 10, -4 },
              { -14426, 10, -4 },
              { -37346, 10, -4 },
              { -12817, 10, -4 },
              { -36528, 10, -4 },
              { -32765, 10, -4 },
              { -18862, 10, -4 },
              { 2436, 10, -3 },
              { 28501, 10, -4 },
              { 42115, 10, -4 },
              { 46244, 10, -4 },
              { 53092, 10, -4 },
              { -421, 10, -4 },
              { 7739, 10, -4 }
            },
            z {
              { -6058, 10, -4 },
              { 155, 10, -4 },
              { 8529, 10, -4 },
              { 7554, 10, -4 },
              { 30021, 10, -4 },
              { -1716, 10, -4 },
              { -4424, 10, -4 },
              { 1509, 10, -3 },
              { 335, 10, -4 },
              { 23391, 10, -4 },
              { 17017, 10, -4 },
              { -161, 10, -3 },
              { -3931, 10, -4 },
              { -4005, 10, -4 },
              { -4453, 10, -4 },
              { -6786, 10, -4 },
              { -6809, 10, -4 },
              { 2084, 10, -4 },
              { -17868, 10, -4 },
              { -124, 10, -4 },
              { -20079, 10, -4 },
              { -19889, 10, -4 },
              { 3903, 10, -4 },
              { -11206, 10, -4 },
              { -22257, 10, -4 },
              { 1533, 10, -4 },
              { -11547, 10, -4 },
              { 15273, 10, -4 },
              { 17875, 10, -4 },
              { 188, 10, -2 },
              { -3485, 10, -4 },
              { -5548, 10, -4 },
              { 33764, 10, -4 },
              { 23787, 10, -4 },
              { 1955, 10, -3 },
              { 11288, 10, -4 },
              { 27556, 10, -4 },
              { 13682, 10, -4 },
              { -3299, 10, -4 },
              { 10913, 10, -4 },
              { -24871, 10, -4 },
              { -28708, 10, -4 },
              { -1298, 10, -3 },
              { -28303, 10, -4 },
              { 14133, 10, -4 },
              { -32441, 10, -4 },
              { 9871, 10, -4 },
              { -13391, 10, -4 },
              { 24682, 10, -4 },
              { 9162, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032F9A9200000001"
              },
              {
                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 { 788225, 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 { 4573, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10006869 2 17685501945281372091",
                  "10670039 82 18118707443154995862",
                  "10842077 115 17978760464995035840",
                  "11595378 159 17968375637267120122",
                  "12156800 1 13916573304803321176",
                  "12422481 6 18410570729582273505",
                  "12788726 201 17823996545300347155",
                  "12988421 55 17343748704388520866",
                  "13561361 72 18336826377481074816",
                  "14114211 80 17843409733158843304",
                  "14840074 17 18191866945127697864",
                  "15806764 133 17771917034441717174",
                  "15840311 113 17774177699800722059",
                  "15961568 22 18337386153938578004",
                  "16067689 391 16335264209762943798",
                  "161222 619 18045518652977166930",
                  "17980427 23 17988930015865444039",
                  "1979834 28 18342184417764830377",
                  "20642791 268 18129392638908202633",
                  "21049683 118 17319007231552497753",
                  "23536364 44 17267242211305950006",
                  "23845131 108 17039244112905453793",
                  "24771293 8 18342737455672242971",
                  "25019877 29 16626302107130249366",
                  "3187 122 18187641379986401965",
                  "474144 1 17679298835332124556",
                  "508706 21 17976818688456856092",
                  "5252454 2 17774708883748929082",
                  "7399639 24 18342449323074568182",
                  "7808743 9 17756727234164580574"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 56722, 10, -2 },
                  { 1069, 10, -2 },
                  { 589, 10, -2 },
                  { 221, 10, -2 },
                  { 11, 10, -2 },
                  { 634, 10, -2 },
                  { 82, 10, -2 },
                  { -46, 10, -1 },
                  { 757, 10, -2 },
                  { 27, 10, -2 },
                  { -277, 10, -2 },
                  { 142, 10, -2 },
                  { 84, 10, -2 },
                  { 477, 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 { 120025, 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 { 3191, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              52,
              54,
              36,
              42,
              48,
              21,
              47,
              43,
              11,
              40,
              13,
              30,
              44,
              31,
              8,
              38,
              46,
              4,
              50,
              26,
              41,
              45,
              51,
              32,
              23,
              17,
              7,
              15,
              18,
              53,
              6,
              5,
              34,
              49,
              35,
              16,
              20,
              39,
              22,
              33,
              25,
              19,
              9,
              3,
              29,
              2,
              27,
              14,
              12,
              10,
              28,
              37,
              24
            }
          }
        }
      }
    },
    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 -0.24",
          "12 0.62",
          "13 0.65",
          "14 0.12",
          "15 -0.18",
          "16 0.03",
          "17 0.18",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.17",
          "29 0.91",
          "3 -0.36",
          "39 0.15",
          "4 -0.9",
          "40 0.15",
          "41 0.15",
          "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 -0.42",
          "7 -0.63",
          "9 0.3"
        }
      },
      {
        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 { 74, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 29 anion",
          "3 8 10 11 hydrophobe",
          "5 1 6 12 13 14 rings",
          "6 16 18 19 20 21 24 rings",
          "6 17 22 23 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}