PC-Compounds ::= {
  {
    id {
      id cid 54679298
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        19,
        21,
        11,
        23,
        12,
        24,
        13,
        33,
        16,
        40,
        18,
        21,
        9,
        10,
        14,
        12,
        25,
        11,
        26,
        13,
        13,
        17,
        27,
        16,
        18,
        21,
        17,
        28,
        20,
        20,
        22,
        29,
        30,
        31,
        32,
        34,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 8,
        lbottom 27,
        right 17,
        rtop 28,
        rbottom 16,
        parity opposite,
        type planar
      },
      planar {
        left 15,
        ltop 18,
        lbottom 21,
        right 16,
        rtop 17,
        rbottom 5,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { 41329, 10, -4 },
              { -34166, 10, -4 },
              { -53902, 10, -4 },
              { -56533, 10, -4 },
              { 18894, 10, -4 },
              { 44052, 10, -4 },
              { 18711, 10, -4 },
              { -19236, 10, -4 },
              { -30478, 10, -4 },
              { -20522, 10, -4 },
              { -33047, 10, -4 },
              { -43004, 10, -4 },
              { -44289, 10, -4 },
              { -6004, 10, -4 },
              { 30188, 10, -4 },
              { 18825, 10, -4 },
              { 5728, 10, -4 },
              { 43067, 10, -4 },
              { 53762, 10, -4 },
              { 55042, 10, -4 },
              { 2932, 10, -3 },
              { 65501, 10, -4 },
              { -22186, 10, -4 },
              { -61052, 10, -4 },
              { -29582, 10, -4 },
              { -11764, 10, -4 },
              { -6222, 10, -4 },
              { 4123, 10, -4 },
              { 6473, 10, -3 },
              { 65265, 10, -4 },
              { 75026, 10, -4 },
              { 65252, 10, -4 },
              { -55487, 10, -4 },
              { -1791, 10, -3 },
              { -14959, 10, -4 },
              { -24926, 10, -4 },
              { -54613, 10, -4 },
              { -6492, 10, -3 },
              { -69493, 10, -4 },
              { 27895, 10, -4 }
            },
            y {
              { 15747, 10, -4 },
              { 27006, 10, -4 },
              { -15421, 10, -4 },
              { 11835, 10, -4 },
              { -25985, 10, -4 },
              { -24585, 10, -4 },
              { 15393, 10, -4 },
              { -6206, 10, -4 },
              { -13877, 10, -4 },
              { 7525, 10, -4 },
              { 13587, 10, -4 },
              { -7817, 10, -4 },
              { 5915, 10, -4 },
              { -12609, 10, -4 },
              { -5279, 10, -4 },
              { -12318, 10, -4 },
              { -6124, 10, -4 },
              { -12507, 10, -4 },
              { 9133, 10, -4 },
              { -4046, 10, -4 },
              { 9326, 10, -4 },
              { 18299, 10, -4 },
              { 34109, 10, -4 },
              { -21102, 10, -4 },
              { -2459, 10, -3 },
              { 13219, 10, -4 },
              { -23263, 10, -4 },
              { 3844, 10, -4 },
              { -8859, 10, -4 },
              { 23353, 10, -4 },
              { 12957, 10, -4 },
              { 2591, 10, -3 },
              { 21348, 10, -4 },
              { 30878, 10, -4 },
              { 33643, 10, -4 },
              { 44646, 10, -4 },
              { -27907, 10, -4 },
              { -13248, 10, -4 },
              { -26788, 10, -4 },
              { -2947, 10, -3 }
            },
            z {
              { -2726, 10, -4 },
              { 3451, 10, -4 },
              { -6749, 10, -4 },
              { -2615, 10, -4 },
              { 3332, 10, -4 },
              { 3155, 10, -4 },
              { -2723, 10, -4 },
              { 283, 10, -4 },
              { -2776, 10, -4 },
              { 2367, 10, -4 },
              { 1391, 10, -4 },
              { -375, 10, -3 },
              { -1666, 10, -4 },
              { 1323, 10, -4 },
              { 314, 10, -4 },
              { 1323, 10, -4 },
              { 396, 10, -4 },
              { 1391, 10, -4 },
              { -1745, 10, -4 },
              { 173, 10, -4 },
              { -1817, 10, -4 },
              { -307, 10, -3 },
              { 653, 10, -3 },
              { 4208, 10, -4 },
              { -444, 10, -3 },
              { 5187, 10, -4 },
              { 3503, 10, -4 },
              { -3, 10, -1 },
              { 885, 10, -4 },
              { -12777, 10, -4 },
              { -2285, 10, -4 },
              { 4794, 10, -4 },
              { -855, 10, -4 },
              { 16083, 10, -4 },
              { -169, 10, -3 },
              { 7715, 10, -4 },
              { 9869, 10, -4 },
              { 10779, 10, -4 },
              { 211, 10, -4 },
              { 3885, 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 "0342570200000001"
              },
              {
                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 { 1060374, 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 { 40598, 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 {
                  "10595046 47 18410854356464192946",
                  "10670039 82 18336277781930868948",
                  "12107183 9 17689714164835555946",
                  "12166972 35 17895477032966775117",
                  "12236239 1 18411417310665180294",
                  "12596602 18 17894625959094680155",
                  "12916748 109 18412831304425652566",
                  "13073987 5 18410011022740584402",
                  "13167823 11 18411415077192807838",
                  "13785724 45 17762897663656548986",
                  "14251764 18 18187078473762972634",
                  "14341114 176 18408327670074488351",
                  "14394314 77 18412833486338540001",
                  "14528608 73 18410294714057595870",
                  "14790565 3 18263652921772031260",
                  "15183329 4 18412267203705559638",
                  "15196674 1 18410292484652973500",
                  "15927050 60 17188976155920267661",
                  "15961568 22 18408608067473818420",
                  "17492 89 18340487751323388263",
                  "17844677 252 18339649940610827790",
                  "18335252 98 18262805180636393419",
                  "18608769 82 18266179628512705891",
                  "19489759 90 13984652664467499271",
                  "200 152 18342173380057783275",
                  "21033648 29 16515678901696762911",
                  "21065198 48 18409165485102692778",
                  "21267235 1 18411426119569407239",
                  "21315763 129 18339642244393189910",
                  "221357 26 18272651272597011528",
                  "23402539 116 18413102862417582215",
                  "23559900 14 18340476850954522713",
                  "245318 6 17533516761774321892",
                  "3004659 81 18335984182382494962",
                  "335352 9 18335704971349408870",
                  "34797466 226 17560529507647350564",
                  "350125 39 18412544314600183593",
                  "3545911 37 18336546118148725430",
                  "4073 2 17968100853733548890",
                  "4214541 1 18339079289690984221",
                  "4258327 124 16372149895121251118",
                  "4325135 7 18411699932920457135",
                  "474 4 17895196636079219414",
                  "5104073 3 18410291380677632698"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 45282, 10, -2 },
                  { 1577, 10, -2 },
                  { 299, 10, -2 },
                  { 67, 10, -2 },
                  { 372, 10, -2 },
                  { 129, 10, -2 },
                  { 1, 10, -2 },
                  { 24, 10, -2 },
                  { -115, 10, -2 },
                  { -121, 10, -2 },
                  { 49, 10, -2 },
                  { -16, 10, -2 },
                  { 2, 10, -2 },
                  { -84, 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 { 96978, 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 { 2492, 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 "2011.09.13"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    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 {
          "31",
          "1 -0.23",
          "10 -0.15",
          "11 0.08",
          "12 0.08",
          "13 0.08",
          "14 -0.18",
          "15 0.03",
          "16 0.08",
          "17 -0.15",
          "18 0.54",
          "19 -0.06",
          "2 -0.36",
          "20 -0.14",
          "21 0.71",
          "22 0.14",
          "23 0.28",
          "24 0.28",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "33 0.45",
          "4 -0.53",
          "40 0.45",
          "5 -0.53",
          "6 -0.57",
          "7 -0.57",
          "8 0.03",
          "9 -0.15"
        }
      },
      {
        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 { 42, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "6 1 15 18 19 20 21 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 52
    }
  }
}