PC-Compounds ::= {
  {
    id {
      id cid 59591600
    },
    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
      },
      element {
        p,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        19
      },
      aid2 {
        2,
        3,
        4,
        9,
        7,
        8,
        14,
        31,
        32,
        15,
        33,
        34,
        10,
        12,
        11,
        13,
        20,
        21,
        22,
        16,
        23,
        17,
        24,
        18,
        25,
        19,
        26,
        16,
        18,
        17,
        19,
        27,
        28,
        29,
        30
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        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,
          29,
          30,
          31,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { 99, 10, -4 },
              { -1419, 10, -3 },
              { 7269, 10, -4 },
              { -88, 10, -3 },
              { -56144, 10, -4 },
              { 61134, 10, -4 },
              { -24461, 10, -4 },
              { 20499, 10, -4 },
              { 8668, 10, -4 },
              { -23122, 10, -4 },
              { 27614, 10, -4 },
              { -36323, 10, -4 },
              { 26877, 10, -4 },
              { -45509, 10, -4 },
              { 47486, 10, -4 },
              { -33645, 10, -4 },
              { 41106, 10, -4 },
              { -46847, 10, -4 },
              { 4037, 10, -3 },
              { 3489, 10, -4 },
              { 18909, 10, -4 },
              { 9036, 10, -4 },
              { -1406, 10, -3 },
              { 22949, 10, -4 },
              { -37421, 10, -4 },
              { 21382, 10, -4 },
              { -32473, 10, -4 },
              { 46542, 10, -4 },
              { -5604, 10, -3 },
              { 45228, 10, -4 },
              { -55187, 10, -4 },
              { -64754, 10, -4 },
              { 66294, 10, -4 },
              { 65759, 10, -4 }
            },
            y {
              { -14775, 10, -4 },
              { -15064, 10, -4 },
              { -1662, 10, -4 },
              { -15542, 10, -4 },
              { 20281, 10, -4 },
              { 11454, 10, -4 },
              { -6417, 10, -4 },
              { 1566, 10, -4 },
              { -28493, 10, -4 },
              { 3687, 10, -4 },
              { -2476, 10, -4 },
              { -7659, 10, -4 },
              { 8896, 10, -4 },
              { 11309, 10, -4 },
              { 8143, 10, -4 },
              { 1255, 10, -3 },
              { 813, 10, -4 },
              { 1204, 10, -4 },
              { 12186, 10, -4 },
              { -37859, 10, -4 },
              { -29312, 10, -4 },
              { -27324, 10, -4 },
              { 5153, 10, -4 },
              { -8103, 10, -4 },
              { -15511, 10, -4 },
              { 12066, 10, -4 },
              { 20407, 10, -4 },
              { -2378, 10, -4 },
              { 134, 10, -4 },
              { 17899, 10, -4 },
              { 27596, 10, -4 },
              { 19373, 10, -4 },
              { 8542, 10, -4 },
              { 16784, 10, -4 }
            },
            z {
              { 2402, 10, -4 },
              { -5248, 10, -4 },
              { -3673, 10, -4 },
              { 17366, 10, -4 },
              { 3872, 10, -4 },
              { 1464, 10, -4 },
              { -3011, 10, -4 },
              { -2408, 10, -4 },
              { -5148, 10, -4 },
              { 6512, 10, -4 },
              { 8889, 10, -4 },
              { -10243, 10, -4 },
              { -12416, 10, -4 },
              { 1569, 10, -4 },
              { 17, 10, -3 },
              { 8802, 10, -4 },
              { 10178, 10, -4 },
              { -7952, 10, -4 },
              { -11126, 10, -4 },
              { -2892, 10, -4 },
              { -1417, 10, -4 },
              { -16016, 10, -4 },
              { 12274, 10, -4 },
              { 16893, 10, -4 },
              { -17674, 10, -4 },
              { -21237, 10, -4 },
              { 16223, 10, -4 },
              { 19034, 10, -4 },
              { -13654, 10, -4 },
              { -18995, 10, -4 },
              { 10789, 10, -4 },
              { -1353, 10, -4 },
              { 966, 10, -3 },
              { -5779, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "038D4BB000000001"
              },
              {
                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 { 697023, 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 { 35521, 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 {
                  "10354089 29 17603588534495393088",
                  "10498660 4 17989204820203965097",
                  "11089746 13 18338793520380272588",
                  "12236239 1 18335696143846345666",
                  "12507557 5 17822010951574761253",
                  "12633257 1 15791740731821274593",
                  "12892183 10 14779535764708476193",
                  "12916748 109 18271812353619735175",
                  "13288520 33 8502377732612370549",
                  "13583140 156 16950564436505294227",
                  "13675066 3 15068336808949123843",
                  "14251764 30 11097843069908498776",
                  "14251764 38 18055909046487118344",
                  "14341114 176 14923946747551435580",
                  "14576447 43 11600010942588527380",
                  "15342168 16 18334020462946590261",
                  "15342816 4 9799694813687321440",
                  "15880784 105 11025799790679719796",
                  "167882 2 18272095951007285446",
                  "1813 80 10159701330158939442",
                  "18222031 100 8142082026980883057",
                  "193927 3 8286190691339364137",
                  "200 152 12823306705926261046",
                  "204376 136 17821729442312269403",
                  "20871999 31 14548744984483865451",
                  "212916 134 18200580489015289154",
                  "21524375 3 18334010618291145455",
                  "22950370 63 8718834201653246508",
                  "23402539 116 18202278130509999636",
                  "235170 7 15985111798949073029",
                  "23557571 272 17418091074460942095",
                  "23559900 14 17775291569224450046",
                  "314194 84 10663818598216199061",
                  "3268164 11 17846770832662110197",
                  "3472631 163 18273496771496158821",
                  "351380 180 17988640822215219832",
                  "4028521 119 17775287162050141945",
                  "4325135 7 18187085088012959307",
                  "474 4 18260548909402686371",
                  "5104073 3 17169266147567696080",
                  "57724786 102 17458638825557669452",
                  "5924683 9 15936702574595544393",
                  "59682541 52 16844736300508555508",
                  "6328613 192 18263086677557601444",
                  "633830 44 18260831483680255718",
                  "76465 3 9367342630830825799",
                  "9981440 41 18410858776096856507"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 36729, 10, -2 },
                  { 1226, 10, -2 },
                  { 201, 10, -2 },
                  { 119, 10, -2 },
                  { 94, 10, -2 },
                  { 104, 10, -2 },
                  { -9, 10, -2 },
                  { -845, 10, -2 },
                  { 36, 10, -2 },
                  { -64, 10, -2 },
                  { 5, 10, -2 },
                  { 27, 10, -2 },
                  { 6, 10, -2 },
                  { -104, 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 { 763599, 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 { 2101, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              20,
              55,
              52,
              26,
              3,
              21,
              16,
              48,
              15,
              34,
              23,
              30,
              22,
              24,
              19,
              43,
              27,
              11,
              8,
              29,
              28,
              46,
              4,
              41,
              53,
              54,
              12,
              9,
              5,
              47,
              40,
              37,
              49,
              51,
              36,
              25,
              56,
              13,
              45,
              32,
              7,
              6,
              39,
              44,
              2,
              50,
              33,
              14,
              42,
              10,
              31,
              38,
              35,
              17,
              18
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 1.24",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.1",
          "15 0.1",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.35",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.35",
          "30 0.15",
          "31 0.4",
          "32 0.4",
          "33 0.4",
          "34 0.4",
          "4 -0.7",
          "5 -0.9",
          "6 -0.9",
          "7 0.08",
          "8 0.08"
        }
      },
      {
        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 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "6 7 10 12 14 16 18 rings",
          "6 8 11 13 15 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}