PC-Compounds ::= {
  {
    id {
      id cid 2319832
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21
      },
      aid2 {
        10,
        11,
        12,
        8,
        8,
        10,
        12,
        15,
        11,
        12,
        16,
        19,
        10,
        11,
        13,
        14,
        22,
        17,
        18,
        23,
        24,
        25,
        26,
        27,
        28,
        20,
        29,
        21,
        30,
        20,
        21,
        31,
        32
      },
      order {
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 1022, 10, -4 },
              { 28152, 10, -4 },
              { 47448, 10, -4 },
              { -56303, 10, -4 },
              { -5618, 10, -3 },
              { 24235, 10, -4 },
              { 37969, 10, -4 },
              { -50508, 10, -4 },
              { 13909, 10, -4 },
              { 12181, 10, -4 },
              { 27154, 10, -4 },
              { 37287, 10, -4 },
              { 2917, 10, -4 },
              { -10953, 10, -4 },
              { 23205, 10, -4 },
              { 5142, 10, -3 },
              { -17449, 10, -4 },
              { -17313, 10, -4 },
              { -37116, 10, -4 },
              { -30605, 10, -4 },
              { -30469, 10, -4 },
              { 3641, 10, -4 },
              { 13187, 10, -4 },
              { 30413, 10, -4 },
              { 2573, 10, -3 },
              { 56914, 10, -4 },
              { 51355, 10, -4 },
              { 56586, 10, -4 },
              { -12483, 10, -4 },
              { -12242, 10, -4 },
              { -35468, 10, -4 },
              { -35223, 10, -4 }
            },
            y {
              { 12904, 10, -4 },
              { -25871, 10, -4 },
              { 16489, 10, -4 },
              { 5848, 10, -4 },
              { 6492, 10, -4 },
              { 14904, 10, -4 },
              { -4703, 10, -4 },
              { 4147, 10, -4 },
              { -6974, 10, -4 },
              { 7733, 10, -4 },
              { -13615, 10, -4 },
              { 9457, 10, -4 },
              { -1467, 10, -3 },
              { -9795, 10, -4 },
              { 29474, 10, -4 },
              { -10401, 10, -4 },
              { -788, 10, -3 },
              { -7178, 10, -4 },
              { -574, 10, -4 },
              { -3245, 10, -4 },
              { -2542, 10, -4 },
              { -25524, 10, -4 },
              { 32895, 10, -4 },
              { 33537, 10, -4 },
              { 33251, 10, -4 },
              { -6599, 10, -4 },
              { -21321, 10, -4 },
              { -7086, 10, -4 },
              { -9924, 10, -4 },
              { -8672, 10, -4 },
              { -1828, 10, -4 },
              { -566, 10, -4 }
            },
            z {
              { 297, 10, -4 },
              { -373, 10, -4 },
              { 537, 10, -4 },
              { 11069, 10, -4 },
              { -10873, 10, -4 },
              { -1, 10, -3 },
              { 16, 10, -4 },
              { 7, 10, -3 },
              { -97, 10, -4 },
              { 58, 10, -4 },
              { -176, 10, -4 },
              { 172, 10, -4 },
              { -172, 10, -4 },
              { -112, 10, -4 },
              { -297, 10, -4 },
              { 93, 10, -4 },
              { 11992, 10, -4 },
              { -12158, 10, -4 },
              { 8, 10, -4 },
              { 12052, 10, -4 },
              { -12098, 10, -4 },
              { -272, 10, -4 },
              { -3009, 10, -4 },
              { -7463, 10, -4 },
              { 9662, 10, -4 },
              { -8582, 10, -4 },
              { -207, 10, -4 },
              { 9159, 10, -4 },
              { 21442, 10, -4 },
              { -21654, 10, -4 },
              { 21671, 10, -4 },
              { -21672, 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 "002365D800000001"
              },
              {
                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 { 631503, 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 { 40681, 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 17978792307877521022",
                  "11089746 13 17632854239660235008",
                  "11471102 20 18410855473477293870",
                  "12236239 1 17704070685717418167",
                  "12403259 415 17822291254531562109",
                  "13140716 1 18265611168759497178",
                  "13583140 156 18338804536733906299",
                  "13675066 3 17967537882816428279",
                  "14386348 63 17821451248537416475",
                  "15196674 1 18338797917920186630",
                  "16945 1 18410856594659060322",
                  "17834072 33 18343017830873802799",
                  "1813 80 17842853122530360622",
                  "18186145 218 18113609110109019007",
                  "18335252 114 18270108021294348317",
                  "18785283 64 17751091407658555197",
                  "200 152 18060134358240115151",
                  "20157964 124 18411980256903603751",
                  "20612939 158 18411698789868156676",
                  "20645476 183 17775280612504818359",
                  "20645477 56 17967531281414953087",
                  "20645477 70 18413108338169042894",
                  "21033648 29 17676755527249834925",
                  "21033650 10 15625128406269829243",
                  "21267235 1 18339931415993557990",
                  "221357 26 18336538322841248805",
                  "22289505 5 18336820897123709404",
                  "23175994 123 18262243222387491358",
                  "23402539 116 15338832037254832209",
                  "23402655 69 18201438107525492710",
                  "23557571 272 16660925478505338382",
                  "23559900 14 18410293627335911578",
                  "25 1 18336260245146466246",
                  "2838139 119 18340198580487878989",
                  "335352 9 18411136935917554974",
                  "34797466 226 15051450582653203312",
                  "34934 24 18341608269957111310",
                  "351380 180 18408884040549540249",
                  "3545911 37 18409452509556906131",
                  "4072396 5 18337377297932356450",
                  "4409770 3 15320302744918046495",
                  "474 4 18339923817594758432",
                  "495365 180 18271516606762118904",
                  "5104073 3 18337387248717733322",
                  "542803 24 17632297873928555947",
                  "602551 16 16081378504489411363",
                  "8272917 22 18342461413243989326",
                  "9971528 1 18202281395006663890",
                  "9981440 41 17265230542570211912"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 38788, 10, -2 },
                  { 1108, 10, -2 },
                  { 209, 10, -2 },
                  { 98, 10, -2 },
                  { 657, 10, -2 },
                  { 74, 10, -2 },
                  { 0, 10, 0 },
                  { 208, 10, -2 },
                  { -1, 10, -1 },
                  { -292, 10, -2 },
                  { 1, 10, -2 },
                  { 126, 10, -2 },
                  { -9, 10, -2 },
                  { 6, 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 { 837681, 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 { 211, 10, 0 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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 {
          "26",
          "1 -0.57",
          "10 0.62",
          "11 0.62",
          "12 0.69",
          "13 -0.18",
          "14 0.03",
          "15 0.3",
          "16 0.3",
          "17 -0.15",
          "18 -0.15",
          "19 0.13",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "4 -0.52",
          "5 -0.52",
          "6 -0.42",
          "7 -0.42",
          "8 0.91",
          "9 0.03"
        }
      },
      {
        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 { 24, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "6 14 17 18 19 20 21 rings",
          "6 6 7 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}