PC-Compounds ::= {
  {
    id {
      id cid 40020947
    },
    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,
        o,
        o,
        o,
        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,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        28,
        29,
        29,
        29,
        31,
        31,
        31
      },
      aid2 {
        23,
        27,
        13,
        14,
        12,
        30,
        10,
        11,
        12,
        17,
        27,
        46,
        27,
        30,
        9,
        10,
        32,
        33,
        11,
        34,
        35,
        36,
        37,
        38,
        39,
        13,
        40,
        41,
        15,
        16,
        18,
        20,
        24,
        42,
        19,
        22,
        23,
        43,
        25,
        29,
        26,
        44,
        22,
        28,
        31,
        45,
        30,
        26,
        47,
        28,
        48,
        50,
        49,
        51,
        52,
        53,
        54,
        55,
        56
      },
      order {
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 18,
        ltop 15,
        lbottom 43,
        right 23,
        rtop 1,
        rbottom 30,
        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
        },
        conformers {
          {
            x {
              { 6031, 10, -4 },
              { -36042, 10, -4 },
              { -20234, 10, -4 },
              { -9187, 10, -4 },
              { -18862, 10, -4 },
              { 29944, 10, -4 },
              { 11524, 10, -4 },
              { -4867, 10, -4 },
              { -16839, 10, -4 },
              { -9709, 10, -4 },
              { -22215, 10, -4 },
              { -23426, 10, -4 },
              { -3291, 10, -3 },
              { -38444, 10, -4 },
              { -30628, 10, -4 },
              { -4892, 10, -3 },
              { 40342, 10, -4 },
              { -19632, 10, -4 },
              { 535, 10, -2 },
              { -33288, 10, -4 },
              { 47666, 10, -4 },
              { 37426, 10, -4 },
              { -6864, 10, -4 },
              { -51581, 10, -4 },
              { 63742, 10, -4 },
              { -43764, 10, -4 },
              { 16932, 10, -4 },
              { 60825, 10, -4 },
              { 56908, 10, -4 },
              { -1987, 10, -4 },
              { 44557, 10, -4 },
              { 3691, 10, -4 },
              { -1859, 10, -4 },
              { -24324, 10, -4 },
              { -14196, 10, -4 },
              { -1597, 10, -4 },
              { -15403, 10, -4 },
              { -32988, 10, -4 },
              { -17083, 10, -4 },
              { -28017, 10, -4 },
              { -4205, 10, -3 },
              { -55142, 10, -4 },
              { -22433, 10, -4 },
              { -27292, 10, -4 },
              { 27405, 10, -4 },
              { 32689, 10, -4 },
              { -59749, 10, -4 },
              { 74048, 10, -4 },
              { 68903, 10, -4 },
              { -45838, 10, -4 },
              { 55066, 10, -4 },
              { 51015, 10, -4 },
              { 6746, 10, -3 },
              { 39894, 10, -4 },
              { 37746, 10, -4 },
              { 53582, 10, -4 }
            },
            y {
              { 19572, 10, -4 },
              { -691, 10, -4 },
              { -15772, 10, -4 },
              { 12123, 10, -4 },
              { -32288, 10, -4 },
              { 1141, 10, -3 },
              { 10723, 10, -4 },
              { -50991, 10, -4 },
              { -5235, 10, -3 },
              { -40865, 10, -4 },
              { -38129, 10, -4 },
              { -20259, 10, -4 },
              { -12632, 10, -4 },
              { 10477, 10, -4 },
              { 21957, 10, -4 },
              { 10173, 10, -4 },
              { 6498, 10, -4 },
              { 22523, 10, -4 },
              { 10627, 10, -4 },
              { 33134, 10, -4 },
              { -7627, 10, -4 },
              { -2628, 10, -4 },
              { 18888, 10, -4 },
              { 21351, 10, -4 },
              { 5629, 10, -4 },
              { 32831, 10, -4 },
              { 13193, 10, -4 },
              { -3499, 10, -4 },
              { 20409, 10, -4 },
              { 13618, 10, -4 },
              { -17405, 10, -4 },
              { -46939, 10, -4 },
              { -60477, 10, -4 },
              { -5896, 10, -3 },
              { -56377, 10, -4 },
              { -35013, 10, -4 },
              { -45676, 10, -4 },
              { -37805, 10, -4 },
              { -32302, 10, -4 },
              { -10712, 10, -4 },
              { -1847, 10, -3 },
              { 1329, 10, -4 },
              { 263, 10, -2 },
              { 42163, 10, -4 },
              { -647, 10, -3 },
              { 14828, 10, -4 },
              { 21122, 10, -4 },
              { 8737, 10, -4 },
              { -7303, 10, -4 },
              { 41534, 10, -4 },
              { 16032, 10, -4 },
              { 29576, 10, -4 },
              { 23336, 10, -4 },
              { -12278, 10, -4 },
              { -25168, 10, -4 },
              { -2246, 10, -3 }
            },
            z {
              { -20048, 10, -4 },
              { -7961, 10, -4 },
              { -21128, 10, -4 },
              { 14008, 10, -4 },
              { -503, 10, -3 },
              { -11477, 10, -4 },
              { 3691, 10, -4 },
              { -2152, 10, -4 },
              { 7171, 10, -4 },
              { -12415, 10, -4 },
              { 7918, 10, -4 },
              { -10105, 10, -4 },
              { -1209, 10, -4 },
              { -269, 10, -4 },
              { -1563, 10, -4 },
              { 8936, 10, -4 },
              { -3502, 10, -4 },
              { -11099, 10, -4 },
              { -5596, 10, -4 },
              { 6347, 10, -4 },
              { 14676, 10, -4 },
              { 6634, 10, -4 },
              { -8776, 10, -4 },
              { 16846, 10, -4 },
              { 2447, 10, -4 },
              { 15552, 10, -4 },
              { -7844, 10, -4 },
              { 12583, 10, -4 },
              { -16364, 10, -4 },
              { 4228, 10, -4 },
              { 25501, 10, -4 },
              { 3381, 10, -4 },
              { -6678, 10, -4 },
              { 2637, 10, -4 },
              { 16985, 10, -4 },
              { -16849, 10, -4 },
              { -20444, 10, -4 },
              { 9746, 10, -4 },
              { 15644, 10, -4 },
              { 8413, 10, -4 },
              { 254, 10, -4 },
              { 10002, 10, -4 },
              { -20916, 10, -4 },
              { 5465, 10, -4 },
              { 8248, 10, -4 },
              { -20629, 10, -4 },
              { 24001, 10, -4 },
              { 952, 10, -4 },
              { 1878, 10, -3 },
              { 21709, 10, -4 },
              { -2623, 10, -3 },
              { -1528, 10, -3 },
              { -15997, 10, -4 },
              { 33973, 10, -4 },
              { 21852, 10, -4 },
              { 29101, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0262ABD300000001"
              },
              {
                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 { 938514, 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 { 45721, 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 {
                  "11513181 2 18202562852445908150",
                  "12218070 45 18046309086839415578",
                  "12422481 6 17972317317627400553",
                  "12788726 201 18340206422164127374",
                  "13726171 33 18126868190334388780",
                  "14020679 6 17775564221779711873",
                  "14251757 5 18340485676748065738",
                  "14840074 17 18186803539235535120",
                  "15250474 111 18334286613495923086",
                  "15297060 5 18273210872961739578",
                  "15320294 125 18187075135983033542",
                  "15484559 13 15295713391670699796",
                  "16112460 7 18055921987597861106",
                  "16120349 306 18339917096192714011",
                  "16719943 64 18412265043041948423",
                  "16728300 4 18040156236617635115",
                  "20511986 3 18114729504479893320",
                  "20554085 129 17773305735176992505",
                  "20775530 9 17833263508008140606",
                  "21033648 29 16415186859191935296",
                  "229767 44 18408321064372777554",
                  "23516275 137 18048343066922161634",
                  "23559900 14 17631466574661633172",
                  "3383291 50 18341331201728376171",
                  "3411729 13 17912091547617086881",
                  "445580 42 18337952419264249983",
                  "463206 1 18260544554780296810",
                  "5265222 85 18341902895718000704",
                  "5912855 24 18262242252209873698"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60926, 10, -2 },
                  { 1319, 10, -2 },
                  { 61, 10, -1 },
                  { 188, 10, -2 },
                  { 1756, 10, -2 },
                  { 11, 10, 0 },
                  { -2, 10, -1 },
                  { -771, 10, -2 },
                  { -506, 10, -2 },
                  { -734, 10, -2 },
                  { 15, 10, -2 },
                  { 72, 10, -2 },
                  { -18, 10, -2 },
                  { -374, 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 { 1303654, 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 { 3394, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              57,
              94,
              93,
              90,
              52,
              127,
              74,
              89,
              58,
              24,
              8,
              64,
              82,
              55,
              101,
              41,
              110,
              106,
              76,
              124,
              98,
              84,
              107,
              62,
              35,
              125,
              65,
              80,
              9,
              85,
              116,
              114,
              79,
              77,
              103,
              11,
              48,
              67,
              59,
              3,
              120,
              122,
              70,
              29,
              38,
              88,
              73,
              32,
              87,
              91,
              44,
              111,
              117,
              95,
              28,
              15,
              7,
              46,
              37,
              123,
              12,
              25,
              78,
              113,
              63,
              81,
              126,
              121,
              60,
              75,
              118,
              99,
              40,
              18,
              112,
              17,
              19,
              115,
              27,
              20,
              83,
              56,
              92,
              4,
              72,
              50,
              6,
              68,
              100,
              66,
              102,
              104,
              71,
              69,
              33,
              13,
              5,
              51,
              119,
              42,
              53,
              39,
              105,
              22,
              43,
              97,
              96,
              47,
              108,
              30,
              34,
              86,
              23,
              2,
              31,
              21,
              16,
              61,
              45,
              49,
              109,
              26,
              14,
              10,
              54,
              36
            }
          }
        }
      }
    },
    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 -0.24",
          "10 0.3",
          "11 0.3",
          "12 0.57",
          "13 0.34",
          "14 0.08",
          "15 0.03",
          "16 -0.15",
          "17 0.1",
          "18 -0.18",
          "19 -0.14",
          "2 -0.36",
          "20 -0.15",
          "21 -0.14",
          "22 -0.15",
          "23 0.12",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.64",
          "28 -0.15",
          "29 0.14",
          "3 -0.57",
          "30 0.77",
          "31 0.14",
          "4 -0.57",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.4",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.66",
          "50 0.15",
          "6 -0.55",
          "7 -0.66"
        }
      },
      {
        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 { 82, 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 6 donor",
          "1 7 donor",
          "5 1 7 23 27 30 rings",
          "5 5 8 9 10 11 rings",
          "6 14 15 16 20 24 26 rings",
          "6 17 19 21 22 25 28 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 3
    }
  }
}