PC-Compounds ::= {
  {
    id {
      id cid 71289868
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        8,
        39,
        12,
        13,
        14,
        20,
        15,
        54,
        16,
        7,
        9,
        10,
        11,
        8,
        25,
        26,
        12,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        14,
        40,
        41,
        42,
        43,
        16,
        18,
        19,
        17,
        21,
        22,
        44,
        45,
        46,
        47,
        48,
        49,
        23,
        24,
        23,
        50,
        24,
        51,
        52,
        53
      },
      order {
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 1,
        top 7,
        bottom 12,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 36049, 10, -4 },
              { 23515, 10, -4 },
              { -1783, 10, -4 },
              { -63503, 10, -4 },
              { -61444, 10, -4 },
              { 63627, 10, -4 },
              { 57261, 10, -4 },
              { 41972, 10, -4 },
              { 78988, 10, -4 },
              { 59265, 10, -4 },
              { 5898, 10, -3 },
              { 37691, 10, -4 },
              { 18924, 10, -4 },
              { 381, 10, -3 },
              { -51882, 10, -4 },
              { -5099, 10, -3 },
              { -38241, 10, -4 },
              { -54217, 10, -4 },
              { -4017, 10, -3 },
              { -13792, 10, -4 },
              { -29201, 10, -4 },
              { -35053, 10, -4 },
              { -16978, 10, -4 },
              { -2283, 10, -3 },
              { 60365, 10, -4 },
              { 61764, 10, -4 },
              { 37781, 10, -4 },
              { 82543, 10, -4 },
              { 83574, 10, -4 },
              { 8269, 10, -3 },
              { 48663, 10, -4 },
              { 64816, 10, -4 },
              { 61232, 10, -4 },
              { 48401, 10, -4 },
              { 64558, 10, -4 },
              { 60575, 10, -4 },
              { 40704, 10, -4 },
              { 42273, 10, -4 },
              { 34336, 10, -4 },
              { 21845, 10, -4 },
              { 23397, 10, -4 },
              { 13, 10, -2 },
              { 99, 10, -4 },
              { -5686, 10, -3 },
              { -4539, 10, -3 },
              { -62556, 10, -4 },
              { -42173, 10, -4 },
              { -38573, 10, -4 },
              { -30845, 10, -4 },
              { -3153, 10, -3 },
              { -42029, 10, -4 },
              { -9982, 10, -4 },
              { -20854, 10, -4 },
              { -71312, 10, -4 }
            },
            y {
              { 4201, 10, -4 },
              { -15227, 10, -4 },
              { -22878, 10, -4 },
              { 20335, 10, -4 },
              { -3015, 10, -4 },
              { 14698, 10, -4 },
              { 804, 10, -4 },
              { -252, 10, -4 },
              { 13888, 10, -4 },
              { 18948, 10, -4 },
              { 25499, 10, -4 },
              { -14746, 10, -4 },
              { -28522, 10, -4 },
              { -28403, 10, -4 },
              { 18807, 10, -4 },
              { 3636, 10, -4 },
              { -3226, 10, -4 },
              { 27017, 10, -4 },
              { 24103, 10, -4 },
              { -16406, 10, -4 },
              { 727, 10, -4 },
              { -13768, 10, -4 },
              { -5863, 10, -4 },
              { -20359, 10, -4 },
              { -2328, 10, -4 },
              { -6373, 10, -4 },
              { 5766, 10, -4 },
              { 10852, 10, -4 },
              { 2355, 10, -3 },
              { 6563, 10, -4 },
              { 2159, 10, -3 },
              { 27836, 10, -4 },
              { 11039, 10, -4 },
              { 27966, 10, -4 },
              { 34823, 10, -4 },
              { 22288, 10, -4 },
              { -20938, 10, -4 },
              { -18685, 10, -4 },
              { 13722, 10, -4 },
              { -34596, 10, -4 },
              { -32748, 10, -4 },
              { -22289, 10, -4 },
              { -38615, 10, -4 },
              { 37359, 10, -4 },
              { 27167, 10, -4 },
              { 22946, 10, -4 },
              { 34294, 10, -4 },
              { 17993, 10, -4 },
              { 24271, 10, -4 },
              { 883, 10, -3 },
              { -16963, 10, -4 },
              { -2757, 10, -4 },
              { -28683, 10, -4 },
              { 1799, 10, -3 }
            },
            z {
              { -12668, 10, -4 },
              { 3044, 10, -4 },
              { -5591, 10, -4 },
              { 10965, 10, -4 },
              { -159, 10, -3 },
              { 1401, 10, -4 },
              { -157, 10, -3 },
              { -481, 10, -4 },
              { 1125, 10, -4 },
              { 1558, 10, -3 },
              { -849, 10, -3 },
              { 1802, 10, -4 },
              { 5014, 10, -4 },
              { 6263, 10, -4 },
              { 2677, 10, -4 },
              { -355, 10, -4 },
              { -1703, 10, -4 },
              { -9975, 10, -4 },
              { 10882, 10, -4 },
              { -4309, 10, -4 },
              { -11565, 10, -4 },
              { 6857, 10, -4 },
              { -12868, 10, -4 },
              { 5554, 10, -4 },
              { -11632, 10, -4 },
              { 5426, 10, -4 },
              { 7621, 10, -4 },
              { -8784, 10, -4 },
              { 3508, 10, -4 },
              { 8386, 10, -4 },
              { 16136, 10, -4 },
              { 1882, 10, -3 },
              { 22905, 10, -4 },
              { -7246, 10, -4 },
              { -702, 10, -3 },
              { -1884, 10, -3 },
              { -6735, 10, -4 },
              { 10947, 10, -4 },
              { -1186, 10, -3 },
              { -3632, 10, -4 },
              { 14079, 10, -4 },
              { 15029, 10, -4 },
              { 7659, 10, -4 },
              { -7495, 10, -4 },
              { -1643, 10, -3 },
              { -15808, 10, -4 },
              { 14391, 10, -4 },
              { 19842, 10, -4 },
              { 5161, 10, -4 },
              { -18404, 10, -4 },
              { 14556, 10, -4 },
              { -2058, 10, -3 },
              { 12242, 10, -4 },
              { 5661, 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 "043FCC0C00000007"
              },
              {
                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 { 777222, 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 { 50764, 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 {
                  "10693767 8 9005900131089406305",
                  "11069576 57 14260811438233894244",
                  "12107183 9 18188475931747148138",
                  "12633257 1 16081375188938539222",
                  "12895836 83 17846493755299588791",
                  "12895837 130 18200030793320173060",
                  "13885169 86 18335144219385573316",
                  "14123256 34 9583516542457757060",
                  "14251740 57 8646479705301093590",
                  "14251751 18 8574705797815574643",
                  "14251764 30 9583527503620238016",
                  "14251764 75 18410296904153105266",
                  "14257110 125 18411135844457719726",
                  "14394314 77 18341056220594901233",
                  "14429114 114 18339358544265139697",
                  "14739800 52 18340200795688203258",
                  "15183329 4 15985110721434215538",
                  "15519825 34 16226627293849521593",
                  "16110190 28 17968097568458023116",
                  "18608769 82 18339644572292202299",
                  "19438510 23 18334013891346291818",
                  "20058555 10 18410572859991936577",
                  "20691028 202 18410008879747238248",
                  "21049683 118 14784031466656518093",
                  "21307412 95 11959720578331110389",
                  "21315763 87 11025802015947571758",
                  "21401589 2 18040433295624004267",
                  "21585482 111 18261672554452290300",
                  "21774942 28 17917714561766384072",
                  "23559900 14 17911801267757595871",
                  "270888 7 18411417297912121170",
                  "2748736 6 18409720781762106628",
                  "2838139 119 18129937992380742166",
                  "3014063 24 8070024458781369808",
                  "3680242 22 18113610184731772312",
                  "392239 28 15791735234326341962",
                  "44062 13 10303821964464673619",
                  "44249763 50 17559942394097268914",
                  "445580 204 18272369780735752944",
                  "5104073 3 17967532363435969714",
                  "5385378 56 18187359910090941210",
                  "543368 44 18412542098829354631",
                  "5718773 13 9151168749115711072",
                  "57724786 102 18335413544263988850",
                  "59682541 35 18261122881170468347",
                  "59682541 52 16845302596974534998",
                  "636775 72 18341046441106894280",
                  "6712543 237 15285355102772942273",
                  "7288768 16 18186238441698876226",
                  "7808743 9 18410288142330722362",
                  "7970288 3 9079104557897402536"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 46456, 10, -2 },
                  { 2071, 10, -2 },
                  { 357, 10, -2 },
                  { 115, 10, -2 },
                  { 1947, 10, -2 },
                  { 19, 10, -2 },
                  { -1, 10, -2 },
                  { -1982, 10, -2 },
                  { -184, 10, -2 },
                  { -72, 10, -2 },
                  { -58, 10, -2 },
                  { -11, 10, -2 },
                  { -43, 10, -2 },
                  { -35, 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 { 931858, 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 { 2752, 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 {
              7,
              50,
              27,
              135,
              69,
              37,
              150,
              158,
              163,
              92,
              29,
              162,
              30,
              3,
              89,
              9,
              156,
              122,
              136,
              99,
              115,
              153,
              31,
              166,
              90,
              146,
              11,
              125,
              93,
              5,
              61,
              139,
              75,
              54,
              8,
              104,
              34,
              32,
              105,
              110,
              25,
              88,
              134,
              15,
              128,
              66,
              44,
              78,
              58,
              52,
              14,
              26,
              56,
              116,
              2,
              77,
              154,
              38,
              97,
              102,
              85,
              28,
              6,
              55,
              60,
              10,
              96,
              68,
              127,
              121,
              87,
              80,
              83,
              48,
              13,
              137,
              91,
              145,
              120,
              36,
              118,
              107,
              106,
              84,
              126,
              164,
              133,
              19,
              40,
              47,
              140,
              157,
              46,
              4,
              86,
              33,
              114,
              1,
              21,
              79,
              123,
              103,
              160,
              24,
              45,
              112,
              147,
              117,
              159,
              151,
              119,
              70,
              49,
              43,
              130,
              42,
              142,
              57,
              51,
              165,
              138,
              17,
              18,
              152,
              39,
              94,
              72,
              161,
              148,
              62,
              41,
              100,
              65,
              81,
              20,
              111,
              95,
              73,
              101,
              53,
              155,
              23,
              64,
              143,
              67,
              76,
              63,
              129,
              71,
              16,
              74,
              131,
              149,
              98,
              141,
              124,
              132,
              12,
              109,
              113,
              82,
              108,
              59,
              22,
              35,
              144
            }
          }
        }
      }
    },
    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 {
          "23",
          "1 -0.68",
          "12 0.28",
          "13 0.28",
          "14 0.28",
          "15 0.34",
          "16 0.42",
          "17 0.09",
          "2 -0.56",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "3 -0.36",
          "39 0.4",
          "4 -0.68",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.4",
          "8 0.28"
        }
      },
      {
        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 { 1, 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 {
          "10",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "3 15 18 19 hydrophobe",
          "4 6 9 10 11 hydrophobe",
          "6 17 20 21 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}