PC-Compounds ::= {
  {
    id {
      id cid 6408955
    },
    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 {
        cl,
        s,
        f,
        f,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        22,
        17,
        21,
        21,
        14,
        21,
        11,
        17,
        27,
        8,
        17,
        28,
        18,
        29,
        10,
        18,
        22,
        12,
        13,
        15,
        23,
        16,
        24,
        15,
        16,
        25,
        26,
        19,
        20,
        30,
        22,
        31,
        32
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { -6482, 10, -3 },
              { -509, 10, -4 },
              { 72004, 10, -4 },
              { 60684, 10, -4 },
              { 50211, 10, -4 },
              { -1295, 10, -4 },
              { -20798, 10, -4 },
              { -27134, 10, -4 },
              { -44862, 10, -4 },
              { -53605, 10, -4 },
              { 11665, 10, -4 },
              { 16553, 10, -4 },
              { 19732, 10, -4 },
              { 37576, 10, -4 },
              { 2951, 10, -3 },
              { 32687, 10, -4 },
              { -7371, 10, -4 },
              { -36148, 10, -4 },
              { -35836, 10, -4 },
              { -4473, 10, -3 },
              { 59922, 10, -4 },
              { -53436, 10, -4 },
              { 1038, 10, -3 },
              { 16153, 10, -4 },
              { 33265, 10, -4 },
              { 3851, 10, -3 },
              { -7106, 10, -4 },
              { -26381, 10, -4 },
              { -27386, 10, -4 },
              { -28926, 10, -4 },
              { -44745, 10, -4 },
              { 58266, 10, -4 }
            },
            y {
              { -26032, 10, -4 },
              { 31628, 10, -4 },
              { -6413, 10, -4 },
              { -10922, 10, -4 },
              { -11342, 10, -4 },
              { 9218, 10, -4 },
              { 21991, 10, -4 },
              { 13583, 10, -4 },
              { -1954, 10, -4 },
              { -11206, 10, -4 },
              { 4051, 10, -4 },
              { -243, 10, -3 },
              { 5364, 10, -4 },
              { -6285, 10, -4 },
              { -7597, 10, -4 },
              { 195, 10, -4 },
              { 20295, 10, -4 },
              { 4068, 10, -4 },
              { 1086, 10, -4 },
              { -8328, 10, -4 },
              { -4739, 10, -4 },
              { -14229, 10, -4 },
              { -3516, 10, -4 },
              { 968, 10, -3 },
              { -12635, 10, -4 },
              { 1062, 10, -4 },
              { 5347, 10, -4 },
              { 29656, 10, -4 },
              { 16168, 10, -4 },
              { 5682, 10, -4 },
              { -10922, 10, -4 },
              { 6021, 10, -4 }
            },
            z {
              { -9658, 10, -4 },
              { -12488, 10, -4 },
              { 2052, 10, -4 },
              { -15961, 10, -4 },
              { 4113, 10, -4 },
              { 3964, 10, -4 },
              { 951, 10, -4 },
              { 9688, 10, -4 },
              { 13222, 10, -4 },
              { 8433, 10, -4 },
              { 4003, 10, -4 },
              { 15345, 10, -4 },
              { -7302, 10, -4 },
              { 408, 10, -3 },
              { 15384, 10, -4 },
              { -7262, 10, -4 },
              { -2209, 10, -4 },
              { 4747, 10, -4 },
              { -8792, 10, -4 },
              { -13665, 10, -4 },
              { -392, 10, -3 },
              { -4723, 10, -4 },
              { 24228, 10, -4 },
              { -16572, 10, -4 },
              { 24249, 10, -4 },
              { -16388, 10, -4 },
              { 11377, 10, -4 },
              { -2648, 10, -4 },
              { 19461, 10, -4 },
              { -15777, 10, -4 },
              { -24199, 10, -4 },
              { -5165, 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 "0061CAFB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 801845, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 47279, 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 {
                  "10042902 136 18200588215418764159",
                  "10291535 26 12829495809502646653",
                  "11069576 57 17024288765501478330",
                  "11089746 13 8286191730742379954",
                  "12553582 1 18186799175965721641",
                  "12592606 108 18340201999624555959",
                  "12633257 1 15410608246526213015",
                  "12895836 83 12973876019147301547",
                  "13583140 156 16056592110980796945",
                  "13782708 43 18200031725676748838",
                  "14123256 34 18338517542956594963",
                  "14251764 30 18131352998825217782",
                  "14556957 393 17458638778064999412",
                  "14576447 43 18113896048626787898",
                  "14767858 380 17894642456834119292",
                  "14931854 50 17749379369866082315",
                  "14950920 106 15482384352697805635",
                  "15183329 4 13840257074940277224",
                  "15188451 53 17417805202076205911",
                  "15238133 3 9727345870759485050",
                  "15537594 2 18335985272840120867",
                  "15880784 105 18060138773366243401",
                  "17780758 139 17346883343172048795",
                  "1813 80 18412268350187976357",
                  "18222031 100 18335692862618075009",
                  "18335252 98 17775850121411227558",
                  "193927 3 18341898523889186059",
                  "19784866 240 18341046424190060959",
                  "200 152 17603587391696670664",
                  "21054139 6 18187081737542920562",
                  "21315759 148 17274826809880175366",
                  "21344244 246 17970633115238834060",
                  "21756936 100 8502370040706173853",
                  "23402539 116 18114467760266416256",
                  "23559900 14 17313953046670886513",
                  "23622692 118 18410009957757954845",
                  "270888 7 7997428126270241591",
                  "2838139 119 12324243879467916142",
                  "3004659 81 18114736118697484359",
                  "351380 3 18411698811886474287",
                  "59682541 52 14707747546956742347",
                  "7495541 125 18060132125231908416",
                  "7970288 3 18412542150185138575"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41315, 10, -2 },
                  { 165, 10, -1 },
                  { 241, 10, -2 },
                  { 141, 10, -2 },
                  { 497, 10, -2 },
                  { 176, 10, -2 },
                  { 5, 10, -2 },
                  { -1434, 10, -2 },
                  { -386, 10, -2 },
                  { -217, 10, -2 },
                  { -79, 10, -2 },
                  { -12, 10, -2 },
                  { -2, 10, -1 },
                  { -103, 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 { 850045, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 24, 10, 1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              51,
              207,
              74,
              84,
              64,
              152,
              217,
              208,
              9,
              185,
              156,
              172,
              135,
              119,
              214,
              202,
              190,
              89,
              114,
              147,
              197,
              163,
              93,
              160,
              151,
              111,
              189,
              80,
              46,
              50,
              209,
              153,
              175,
              41,
              176,
              31,
              54,
              188,
              228,
              76,
              182,
              141,
              88,
              183,
              144,
              198,
              210,
              203,
              145,
              116,
              177,
              204,
              218,
              187,
              68,
              78,
              200,
              215,
              184,
              136,
              125,
              166,
              129,
              222,
              186,
              158,
              140,
              212,
              149,
              59,
              162,
              82,
              32,
              227,
              28,
              192,
              70,
              102,
              130,
              225,
              77,
              206,
              191,
              178,
              126,
              66,
              216,
              131,
              155,
              91,
              87,
              199,
              7,
              38,
              165,
              122,
              213,
              13,
              20,
              193,
              86,
              40,
              123,
              157,
              49,
              170,
              180,
              72,
              137,
              43,
              53,
              42,
              30,
              47,
              128,
              101,
              57,
              134,
              223,
              106,
              14,
              10,
              94,
              220,
              115,
              181,
              196,
              75,
              112,
              150,
              65,
              33,
              205,
              133,
              44,
              120,
              142,
              201,
              62,
              69,
              45,
              105,
              56,
              226,
              194,
              12,
              24,
              97,
              219,
              211,
              21,
              16,
              71,
              52,
              58,
              138,
              95,
              4,
              39,
              229,
              148,
              83,
              29,
              110,
              63,
              195,
              22,
              132,
              35,
              104,
              164,
              167,
              224,
              5,
              113,
              25,
              26,
              161,
              81,
              159,
              221,
              174,
              73,
              169,
              3,
              34,
              124,
              36,
              107,
              55,
              146,
              154,
              15,
              18,
              127,
              168,
              100,
              85,
              103,
              143,
              98,
              61,
              117,
              79,
              96,
              11,
              37,
              67,
              92,
              179,
              99,
              27,
              118,
              23,
              60,
              121,
              90,
              2,
              171,
              19,
              17,
              8,
              109,
              6,
              108,
              48,
              173,
              139
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.18",
          "10 -0.31",
          "11 0.12",
          "12 -0.15",
          "13 -0.15",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 0.5",
          "18 0.41",
          "19 -0.15",
          "2 -0.38",
          "20 -0.15",
          "21 0.96",
          "22 0.49",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.37",
          "28 0.37",
          "29 0.4",
          "3 -0.34",
          "30 0.15",
          "31 0.15",
          "4 -0.34",
          "5 -0.36",
          "6 -0.55",
          "7 -0.41",
          "8 -0.52",
          "9 -0.31"
        }
      },
      {
        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 10 acceptor",
          "1 2 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "3 8 9 18 cation",
          "6 11 12 13 14 15 16 rings",
          "6 9 10 18 19 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 8
    }
  }
}