PC-Compounds ::= {
  {
    id {
      id cid 56593291
    },
    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,
        60,
        61
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        22,
        30,
        23,
        31,
        11,
        12,
        13,
        14,
        15,
        18,
        10,
        13,
        10,
        17,
        8,
        9,
        10,
        32,
        9,
        33,
        34,
        35,
        36,
        14,
        37,
        38,
        15,
        39,
        40,
        16,
        41,
        42,
        43,
        44,
        17,
        19,
        20,
        21,
        45,
        46,
        22,
        47,
        23,
        48,
        24,
        25,
        23,
        26,
        49,
        27,
        50,
        28,
        51,
        28,
        52,
        29,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 33202, 10, -4 },
              { 58289, 10, -4 },
              { 838, 10, -4 },
              { -2615, 10, -3 },
              { 14754, 10, -4 },
              { 38601, 10, -4 },
              { 28918, 10, -4 },
              { 21284, 10, -4 },
              { 36134, 10, -4 },
              { 27297, 10, -4 },
              { -4277, 10, -4 },
              { -93, 10, -2 },
              { 13727, 10, -4 },
              { -15668, 10, -4 },
              { -2054, 10, -3 },
              { 24599, 10, -4 },
              { 37216, 10, -4 },
              { -37226, 10, -4 },
              { 23272, 10, -4 },
              { 4834, 10, -3 },
              { -49992, 10, -4 },
              { 34556, 10, -4 },
              { 47102, 10, -4 },
              { -57289, 10, -4 },
              { -54537, 10, -4 },
              { -69131, 10, -4 },
              { -66379, 10, -4 },
              { -73676, 10, -4 },
              { -86342, 10, -4 },
              { 19967, 10, -4 },
              { 62412, 10, -4 },
              { 30347, 10, -4 },
              { 17553, 10, -4 },
              { 14998, 10, -4 },
              { 39732, 10, -4 },
              { 42378, 10, -4 },
              { -7786, 10, -4 },
              { 367, 10, -3 },
              { -4779, 10, -4 },
              { -13356, 10, -4 },
              { -1979, 10, -3 },
              { -11694, 10, -4 },
              { -16665, 10, -4 },
              { -28184, 10, -4 },
              { -39288, 10, -4 },
              { -34787, 10, -4 },
              { 13306, 10, -4 },
              { 58247, 10, -4 },
              { -53851, 10, -4 },
              { -48949, 10, -4 },
              { -74719, 10, -4 },
              { -69808, 10, -4 },
              { -84238, 10, -4 },
              { -9134, 10, -3 },
              { -93392, 10, -4 },
              { 20777, 10, -4 },
              { 13722, 10, -4 },
              { 15417, 10, -4 },
              { 714, 10, -2 },
              { 6481, 10, -3 },
              { 54611, 10, -4 }
            },
            y {
              { -35867, 10, -4 },
              { -24046, 10, -4 },
              { 2837, 10, -4 },
              { -5972, 10, -4 },
              { 21616, 10, -4 },
              { 19112, 10, -4 },
              { 41137, 10, -4 },
              { 49827, 10, -4 },
              { 48273, 10, -4 },
              { 26317, 10, -4 },
              { -574, 10, -4 },
              { 6514, 10, -4 },
              { 8207, 10, -4 },
              { -10738, 10, -4 },
              { -3872, 10, -4 },
              { -357, 10, -4 },
              { 575, 10, -3 },
              { -15507, 10, -4 },
              { -14337, 10, -4 },
              { -2495, 10, -4 },
              { -9028, 10, -4 },
              { -22337, 10, -4 },
              { -16406, 10, -4 },
              { -938, 10, -4 },
              { -11139, 10, -4 },
              { 5042, 10, -4 },
              { -5158, 10, -4 },
              { 2933, 10, -4 },
              { 9325, 10, -4 },
              { -41113, 10, -4 },
              { -27007, 10, -4 },
              { 45221, 10, -4 },
              { 5931, 10, -3 },
              { 45199, 10, -4 },
              { 42613, 10, -4 },
              { 56713, 10, -4 },
              { 8554, 10, -4 },
              { -4849, 10, -4 },
              { 7105, 10, -4 },
              { 16428, 10, -4 },
              { -12241, 10, -4 },
              { -20401, 10, -4 },
              { -13293, 10, -4 },
              { -187, 10, -4 },
              { -19514, 10, -4 },
              { -243, 10, -2 },
              { -18543, 10, -4 },
              { 1974, 10, -4 },
              { 782, 10, -4 },
              { -17419, 10, -4 },
              { 11338, 10, -4 },
              { -6863, 10, -4 },
              { 19173, 10, -4 },
              { 3195, 10, -4 },
              { 10539, 10, -4 },
              { -52015, 10, -4 },
              { -37903, 10, -4 },
              { -38835, 10, -4 },
              { -33214, 10, -4 },
              { -17796, 10, -4 },
              { -32557, 10, -4 }
            },
            z {
              { -969, 10, -4 },
              { -2716, 10, -4 },
              { 4169, 10, -4 },
              { 7336, 10, -4 },
              { 3874, 10, -4 },
              { 1474, 10, -4 },
              { 3589, 10, -4 },
              { -597, 10, -3 },
              { -7463, 10, -4 },
              { 2937, 10, -4 },
              { 17504, 10, -4 },
              { -5763, 10, -4 },
              { 3246, 10, -4 },
              { 16445, 10, -4 },
              { -6066, 10, -4 },
              { 1751, 10, -4 },
              { 883, 10, -4 },
              { 6826, 10, -4 },
              { 1121, 10, -4 },
              { -619, 10, -4 },
              { 2163, 10, -4 },
              { -382, 10, -4 },
              { -1253, 10, -4 },
              { 10875, 10, -4 },
              { -10854, 10, -4 },
              { 6566, 10, -4 },
              { -15161, 10, -4 },
              { -6452, 10, -4 },
              { -11051, 10, -4 },
              { 3, 10, -4 },
              { -16044, 10, -4 },
              { 13564, 10, -4 },
              { -229, 10, -3 },
              { -13484, 10, -4 },
              { -15971, 10, -4 },
              { -4785, 10, -4 },
              { 22486, 10, -4 },
              { 23741, 10, -4 },
              { -15739, 10, -4 },
              { -3374, 10, -4 },
              { 26498, 10, -4 },
              { 13055, 10, -4 },
              { -10181, 10, -4 },
              { -12993, 10, -4 },
              { 16854, 10, -4 },
              { 706, 10, -4 },
              { 1772, 10, -4 },
              { -1308, 10, -4 },
              { 21041, 10, -4 },
              { -17742, 10, -4 },
              { 1344, 10, -3 },
              { -25332, 10, -4 },
              { -15338, 10, -4 },
              { -18628, 10, -4 },
              { -2756, 10, -4 },
              { -635, 10, -4 },
              { -8405, 10, -4 },
              { 9704, 10, -4 },
              { -15551, 10, -4 },
              { -2145, 10, -3 },
              { -2135, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "035F8B8B00000001"
              },
              {
                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 { 123388, 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 { 45852, 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 {
                  "10411042 1 18266742381862735450",
                  "10554248 39 18342731958035210845",
                  "10595046 47 18199185273537240565",
                  "10675989 125 18410012169222916441",
                  "10816530 23 17976537535275697081",
                  "10835480 77 18335979882803805089",
                  "11093857 5 17096941371787481539",
                  "11135609 127 18269545203978601577",
                  "11386260 185 18410004443030529181",
                  "12107183 9 18055647118391349129",
                  "12144600 37 18335987554333301491",
                  "12236239 1 17561082501286623187",
                  "12788726 201 17756994403011331912",
                  "13008946 170 17987505073722177296",
                  "13533116 47 18272932734509420553",
                  "13540713 4 17897459499528557203",
                  "1361 2 18341331106553520987",
                  "13878862 14 18337374042010140133",
                  "14068700 675 18059013878619053914",
                  "14117953 113 18342741767598642006",
                  "14790565 3 17617101751307312548",
                  "15082195 135 18410860996737437944",
                  "15183329 4 18411416173237507123",
                  "15198563 99 18122363298211506716",
                  "15320294 125 16701726169132176663",
                  "15324884 4 17606703562637564522",
                  "15361156 5 18114752619840964815",
                  "15419008 47 17967530134405640733",
                  "15439362 3 18194404622665831908",
                  "15530120 55 17985533688671053743",
                  "16988056 13 18334579070541194284",
                  "17899979 129 18263932192417668988",
                  "19311894 1 17760925143579186841",
                  "19427546 62 18192992849239206752",
                  "20511986 3 17703496796629889543",
                  "21033648 29 17313382387910350833",
                  "21133410 58 18338790118709068239",
                  "221357 26 18335419028208647325",
                  "23522609 53 17701846451890342289",
                  "23559900 14 18408887373037889603",
                  "249057 25 17846788408016672705",
                  "255183 451 18200601285521067982",
                  "3004659 81 18131348588010258747",
                  "3103668 31 18045783386066674637",
                  "376196 1 17755861166641387120",
                  "3882209 13 17323773592362487515",
                  "397830 11 17897173627333120649",
                  "4073 2 18189335826658713627",
                  "4144715 1 18042132127900529961",
                  "44317340 157 18270118058611235441",
                  "44555599 121 18272377447764690257",
                  "46194498 28 18334007332678042108",
                  "58902169 19 18131343108132649327",
                  "6695519 79 17335360697082607818",
                  "9658208 31 17022906804318522043"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 6063, 10, -1 },
                  { 1896, 10, -2 },
                  { 517, 10, -2 },
                  { 122, 10, -2 },
                  { 3871, 10, -2 },
                  { 538, 10, -2 },
                  { -3, 10, -2 },
                  { -348, 10, -2 },
                  { 673, 10, -2 },
                  { -1273, 10, -2 },
                  { 116, 10, -2 },
                  { 111, 10, -2 },
                  { -23, 10, -2 },
                  { 101, 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 { 1311194, 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 { 334, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              38,
              36,
              25,
              12,
              48,
              65,
              22,
              10,
              23,
              11,
              70,
              53,
              26,
              24,
              5,
              52,
              27,
              9,
              40,
              60,
              42,
              29,
              18,
              30,
              39,
              6,
              34,
              55,
              28,
              59,
              72,
              67,
              13,
              58,
              32,
              51,
              21,
              47,
              3,
              8,
              7,
              57,
              35,
              4,
              19,
              62,
              37,
              66,
              14,
              45,
              64,
              15,
              63,
              16,
              69,
              20,
              61,
              49,
              68,
              43,
              50,
              2,
              17,
              31,
              56,
              54,
              44,
              41,
              46,
              71,
              33
            }
          }
        }
      }
    },
    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 {
          "41",
          "1 -0.36",
          "10 0.59",
          "11 0.37",
          "12 0.37",
          "13 0.41",
          "14 0.27",
          "15 0.27",
          "17 0.31",
          "18 0.41",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.14",
          "22 0.08",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.14",
          "29 0.14",
          "3 -0.84",
          "30 0.28",
          "31 0.28",
          "32 0.1",
          "33 0.1",
          "34 0.1",
          "35 0.1",
          "36 0.1",
          "4 -0.81",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 -0.62",
          "7 -0.07",
          "8 -0.2",
          "9 -0.2"
        }
      },
      {
        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 { 78, 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 1 acceptor",
          "1 2 acceptor",
          "1 4 cation",
          "3 3 5 13 cation",
          "3 5 6 10 cation",
          "6 16 17 19 20 22 23 rings",
          "6 21 24 25 26 27 28 rings",
          "6 3 4 11 12 14 15 rings",
          "6 5 6 10 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 1
    }
  }
}