PC-Compounds ::= {
  {
    id {
      id cid 28875533
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        20,
        20,
        20,
        13,
        20,
        19,
        28,
        19,
        9,
        18,
        9,
        10,
        12,
        11,
        13,
        21,
        16,
        19,
        14,
        22,
        15,
        15,
        23,
        24,
        17,
        25,
        18,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2933, 10, -3 },
              { 28853, 10, -4 },
              { 47504, 10, -4 },
              { 3144, 10, -3 },
              { -26224, 10, -4 },
              { -4821, 10, -4 },
              { -22338, 10, -4 },
              { -4065, 10, -4 },
              { -1695, 10, -3 },
              { 762, 10, -3 },
              { -23014, 10, -4 },
              { -3332, 10, -4 },
              { 2004, 10, -3 },
              { 9088, 10, -4 },
              { 20774, 10, -4 },
              { -35405, 10, -4 },
              { -41271, 10, -4 },
              { -34392, 10, -4 },
              { -16948, 10, -4 },
              { 34113, 10, -4 },
              { 7068, 10, -4 },
              { -12347, 10, -4 },
              { 9661, 10, -4 },
              { 30421, 10, -4 },
              { -40675, 10, -4 },
              { -5091, 10, -3 },
              { -38532, 10, -4 },
              { -22051, 10, -4 }
            },
            y {
              { -13718, 10, -4 },
              { -14836, 10, -4 },
              { -10266, 10, -4 },
              { 5582, 10, -4 },
              { -21397, 10, -4 },
              { -16446, 10, -4 },
              { 13488, 10, -4 },
              { 9662, 10, -4 },
              { 5287, 10, -4 },
              { 5464, 10, -4 },
              { -6303, 10, -4 },
              { 18075, 10, -4 },
              { 968, 10, -3 },
              { 22291, 10, -4 },
              { 18092, 10, -4 },
              { -9696, 10, -4 },
              { -1511, 10, -4 },
              { 9866, 10, -4 },
              { -14932, 10, -4 },
              { -8381, 10, -4 },
              { -1037, 10, -4 },
              { 21436, 10, -4 },
              { 28839, 10, -4 },
              { 21405, 10, -4 },
              { -18704, 10, -4 },
              { -3971, 10, -4 },
              { 16578, 10, -4 },
              { -27183, 10, -4 }
            },
            z {
              { -18158, 10, -4 },
              { 391, 10, -3 },
              { -6522, 10, -4 },
              { -6065, 10, -4 },
              { 19012, 10, -4 },
              { 13176, 10, -4 },
              { -12466, 10, -4 },
              { 1749, 10, -4 },
              { -3167, 10, -4 },
              { -4607, 10, -4 },
              { 1403, 10, -4 },
              { 12851, 10, -4 },
              { 139, 10, -4 },
              { 17596, 10, -4 },
              { 11242, 10, -4 },
              { -3914, 10, -4 },
              { -13502, 10, -4 },
              { -17404, 10, -4 },
              { 11444, 10, -4 },
              { -6716, 10, -4 },
              { -13312, 10, -4 },
              { 17919, 10, -4 },
              { 26242, 10, -4 },
              { 14988, 10, -4 },
              { -885, 10, -4 },
              { -17808, 10, -4 },
              { -24856, 10, -4 },
              { 25746, 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 "01B89B0D00000001"
              },
              {
                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 { 689265, 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 { 3558, 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 {
                  "10871710 139 15953288294493549706",
                  "11137873 295 18273498974666090871",
                  "11370993 70 17894346679210540110",
                  "11582403 64 16540372945209929193",
                  "11640471 11 15140949682207886885",
                  "12186901 62 17240203244498146131",
                  "12202030 40 18265904742236814483",
                  "12363563 72 18060422378699460556",
                  "12553582 1 17774740722066888884",
                  "12707595 3 18201718457558381956",
                  "12788726 201 17913496727218522760",
                  "13296909 8 14045749192358916713",
                  "13538477 17 16444449360395199857",
                  "13544592 145 18408597080888991253",
                  "13583140 156 16698941299837773739",
                  "14341114 328 13398332612719806694",
                  "16945 1 17604416509822133305",
                  "1813 80 16773252742162050252",
                  "18186145 218 18335127683851135045",
                  "18915476 22 18056477498266992688",
                  "19049666 15 18338790208459275849",
                  "19868273 293 17022900155345195381",
                  "200 152 18060698377460986940",
                  "20361792 2 17489591164316267980",
                  "20645476 183 15864066585606516011",
                  "20645477 70 18130499837905160788",
                  "20832881 197 18270393885273512977",
                  "22802520 49 18261393420321711665",
                  "23493267 7 16515402954633021345",
                  "23526113 38 18339634646031625649",
                  "23557571 272 17533216611688788073",
                  "23559900 14 18261386780645371220",
                  "2748010 2 18117273868654067739",
                  "3323516 105 18340194267823040927",
                  "394222 165 15551328240894649969",
                  "4921388 177 17458071486047112867",
                  "5161694 15 18335414677565123189",
                  "6049 1 18190183566897130249",
                  "633830 44 18264183912588654909",
                  "7615 1 16056607615759734889",
                  "81228 2 17770508542982815384",
                  "90316 7 13254805654832853379",
                  "9709674 26 18263074586364059783"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36718, 10, -2 },
                  { 704, 10, -2 },
                  { 221, 10, -2 },
                  { 173, 10, -2 },
                  { 154, 10, -2 },
                  { 38, 10, -2 },
                  { 28, 10, -2 },
                  { -303, 10, -2 },
                  { -319, 10, -2 },
                  { 109, 10, -2 },
                  { 92, 10, -2 },
                  { -96, 10, -2 },
                  { -29, 10, -2 },
                  { 187, 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 { 803351, 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 { 1993, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              19,
              31,
              29,
              30,
              20,
              26,
              15,
              25,
              21,
              4,
              28,
              32,
              3,
              12,
              37,
              18,
              6,
              27,
              34,
              10,
              17,
              33,
              11,
              36,
              16,
              24,
              7,
              8,
              35,
              9,
              14,
              2,
              23,
              13,
              5,
              22
            }
          }
        }
      }
    },
    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 {
          "27",
          "1 -0.34",
          "10 -0.15",
          "11 0.09",
          "12 -0.15",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.16",
          "19 0.63",
          "2 -0.34",
          "20 1.3",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.5",
          "3 -0.34",
          "4 -0.36",
          "5 -0.65",
          "6 -0.57",
          "7 -0.62",
          "9 0.31"
        }
      },
      {
        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 { 4, 10, 0 }
      },
      {
        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 {
          "7",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 5 6 19 anion",
          "6 7 9 11 16 17 18 rings",
          "6 8 10 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}