PC-Compounds ::= {
  {
    id {
      id cid 66377230
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        17,
        18,
        12,
        20,
        13,
        21,
        15,
        9,
        15,
        26,
        16,
        17,
        19,
        37,
        38,
        9,
        10,
        11,
        22,
        23,
        12,
        24,
        14,
        25,
        13,
        14,
        27,
        16,
        18,
        19,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 49538, 10, -4 },
              { -36051, 10, -4 },
              { -49533, 10, -4 },
              { 11896, 10, -4 },
              { 8282, 10, -4 },
              { 32013, 10, -4 },
              { 62536, 10, -4 },
              { -16011, 10, -4 },
              { -3967, 10, -4 },
              { -20511, 10, -4 },
              { -2277, 10, -3 },
              { -31769, 10, -4 },
              { -3853, 10, -3 },
              { -34031, 10, -4 },
              { 15287, 10, -4 },
              { 27877, 10, -4 },
              { 43316, 10, -4 },
              { 36073, 10, -4 },
              { 50795, 10, -4 },
              { -28577, 10, -4 },
              { -55863, 10, -4 },
              { -4432, 10, -4 },
              { -3542, 10, -4 },
              { -14847, 10, -4 },
              { -1936, 10, -3 },
              { 11827, 10, -4 },
              { -38771, 10, -4 },
              { 3492, 10, -3 },
              { 5366, 10, -3 },
              { 44194, 10, -4 },
              { -28946, 10, -4 },
              { -18319, 10, -4 },
              { -33384, 10, -4 },
              { -64416, 10, -4 },
              { -59852, 10, -4 },
              { -4924, 10, -3 },
              { 67206, 10, -4 },
              { 69251, 10, -4 }
            },
            y {
              { -755, 10, -3 },
              { 23063, 10, -4 },
              { 1227, 10, -4 },
              { -24885, 10, -4 },
              { -3631, 10, -4 },
              { 4595, 10, -4 },
              { 19054, 10, -4 },
              { -4544, 10, -4 },
              { -666, 10, -3 },
              { 8395, 10, -4 },
              { -15503, 10, -4 },
              { 10376, 10, -4 },
              { -583, 10, -4 },
              { -13522, 10, -4 },
              { -13149, 10, -4 },
              { -8502, 10, -4 },
              { 6235, 10, -4 },
              { -16597, 10, -4 },
              { 18977, 10, -4 },
              { 33702, 10, -4 },
              { -10498, 10, -4 },
              { -178, 10, -4 },
              { -1697, 10, -3 },
              { 16514, 10, -4 },
              { -25636, 10, -4 },
              { 5882, 10, -4 },
              { -22494, 10, -4 },
              { -27048, 10, -4 },
              { 21184, 10, -4 },
              { 27142, 10, -4 },
              { 33347, 10, -4 },
              { 34022, 10, -4 },
              { 43063, 10, -4 },
              { -72, 10, -2 },
              { -16754, 10, -4 },
              { -16068, 10, -4 },
              { 28085, 10, -4 },
              { 12148, 10, -4 }
            },
            z {
              { -14008, 10, -4 },
              { -1919, 10, -4 },
              { -12594, 10, -4 },
              { 4241, 10, -4 },
              { 12792, 10, -4 },
              { 607, 10, -4 },
              { 1831, 10, -4 },
              { 11215, 10, -4 },
              { 19751, 10, -4 },
              { 8587, 10, -4 },
              { 585, 10, -3 },
              { 593, 10, -4 },
              { -4771, 10, -4 },
              { -2142, 10, -4 },
              { 5512, 10, -4 },
              { -86, 10, -3 },
              { -59, 10, -2 },
              { -8442, 10, -4 },
              { -6603, 10, -4 },
              { 3945, 10, -4 },
              { -17685, 10, -4 },
              { 2858, 10, -3 },
              { 23462, 10, -4 },
              { 13028, 10, -4 },
              { 7806, 10, -4 },
              { 13235, 10, -4 },
              { -5969, 10, -4 },
              { -1095, 10, -3 },
              { -16954, 10, -4 },
              { -3449, 10, -4 },
              { 14887, 10, -4 },
              { 116, 10, -4 },
              { 914, 10, -4 },
              { -23675, 10, -4 },
              { -9626, 10, -4 },
              { -244, 10, -2 },
              { 1106, 10, -4 },
              { -1511, 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 "03F4D60E00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 52835, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45676, 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 {
                  "10319926 262 11386363691069768313",
                  "10498660 4 18186804685912720798",
                  "10928967 22 12607129457015348452",
                  "11036077 4 8142087555105349245",
                  "11089746 13 18260550000983736458",
                  "11543360 7 18343866597588511970",
                  "12596602 18 12324249377447892772",
                  "12670546 177 18131915957289439558",
                  "13103583 49 8070033280749658340",
                  "13675066 3 11242250796780852418",
                  "14187579 7 18342741784351295048",
                  "14251732 14 15410901798908826692",
                  "14251758 9 14273727444116516170",
                  "14251764 30 13901916630353296188",
                  "14251764 38 18261682570711572132",
                  "14790565 3 17765441941894707777",
                  "14848178 96 17676498245918464668",
                  "15463212 79 18113896091334692979",
                  "15475509 84 12324504447282744366",
                  "15537594 2 12391521871048924444",
                  "16994733 274 16226595279738699829",
                  "17780758 139 8430320104219946846",
                  "1813 80 13973965406828698738",
                  "193927 3 13973964320033258039",
                  "20693207 138 17059759101208322763",
                  "20871999 31 18272649026645477571",
                  "21033648 29 15430034322901797126",
                  "21403212 168 8574170344891375639",
                  "21713013 43 17561074787825708511",
                  "221357 26 18272369771734439497",
                  "22393880 68 18343025445861348550",
                  "22907989 373 18058718101681120861",
                  "22950370 63 10159704599304122138",
                  "235170 7 17560530529443612796",
                  "23559900 14 18267295611662016561",
                  "2838139 119 18260266317850464876",
                  "3117164 225 8286200556605034215",
                  "312425 83 18200039408681599558",
                  "341906 21 17313110799736949474",
                  "3472631 163 18194122911217883517",
                  "351380 3 13398636056274544260",
                  "3737641 26 11239183107858129756",
                  "4028521 119 17967534562384793295",
                  "474 4 17385734585885463654",
                  "58807428 26 9150896135326737317",
                  "59027123 10 18269280075367201482",
                  "633830 44 17606970482060013547",
                  "67856867 119 18262510404145811354",
                  "7970288 3 14979950380912586983",
                  "9981440 41 18113621213722570522"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40347, 10, -2 },
                  { 1338, 10, -2 },
                  { 265, 10, -2 },
                  { 143, 10, -2 },
                  { 797, 10, -2 },
                  { 191, 10, -2 },
                  { 4, 10, -2 },
                  { 385, 10, -2 },
                  { -724, 10, -2 },
                  { -49, 10, -2 },
                  { 5, 10, -2 },
                  { -79, 10, -2 },
                  { -45, 10, -2 },
                  { -41, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 835021, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2333, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              84,
              77,
              99,
              32,
              100,
              82,
              92,
              90,
              1,
              97,
              44,
              14,
              41,
              106,
              75,
              81,
              80,
              3,
              67,
              45,
              70,
              35,
              62,
              13,
              39,
              71,
              21,
              73,
              110,
              91,
              47,
              51,
              36,
              20,
              109,
              6,
              85,
              69,
              107,
              65,
              86,
              89,
              23,
              76,
              72,
              17,
              74,
              64,
              66,
              79,
              9,
              93,
              49,
              34,
              33,
              26,
              103,
              8,
              12,
              102,
              43,
              46,
              95,
              98,
              50,
              31,
              55,
              101,
              38,
              108,
              30,
              63,
              111,
              40,
              29,
              18,
              37,
              88,
              104,
              22,
              24,
              11,
              27,
              60,
              83,
              19,
              15,
              56,
              4,
              52,
              96,
              48,
              54,
              7,
              53,
              10,
              105,
              16,
              87,
              28,
              57,
              58,
              94,
              68,
              5,
              59,
              78,
              42,
              25,
              61
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.08",
          "10 -0.15",
          "11 -0.15",
          "12 0.08",
          "13 0.08",
          "14 -0.15",
          "15 0.72",
          "16 0.14",
          "17 0.2",
          "18 -0.11",
          "19 0.45",
          "2 -0.36",
          "20 0.28",
          "21 0.28",
          "24 0.15",
          "25 0.15",
          "26 0.37",
          "27 0.15",
          "28 0.15",
          "3 -0.36",
          "37 0.36",
          "38 0.36",
          "4 -0.57",
          "5 -0.73",
          "6 -0.57",
          "7 -0.99",
          "8 -0.14",
          "9 0.44"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 7, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "5 1 6 16 17 18 rings",
          "6 8 10 11 12 13 14 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 2
    }
  }
}