PC-Compounds ::= {
  {
    id {
      id cid 9372272
    },
    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,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        24,
        15,
        20,
        21,
        10,
        11,
        18,
        29,
        12,
        13,
        15,
        16,
        19,
        21,
        20,
        23,
        52,
        14,
        15,
        16,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        35,
        36,
        37,
        38,
        17,
        39,
        40,
        41,
        42,
        19,
        43,
        44,
        20,
        45,
        46,
        47,
        48,
        22,
        49,
        50,
        51,
        24,
        25,
        26,
        27,
        53,
        28,
        54,
        28,
        55,
        56
      },
      order {
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 14,
        top 16,
        bottom 15,
        below 30,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 63199, 10, -4 },
              { -28127, 10, -4 },
              { 34493, 10, -4 },
              { -74455, 10, -4 },
              { 9494, 10, -4 },
              { -1619, 10, -3 },
              { -63832, 10, -4 },
              { 44651, 10, -4 },
              { -39257, 10, -4 },
              { 814, 10, -3 },
              { -2632, 10, -4 },
              { -4429, 10, -4 },
              { -15055, 10, -4 },
              { -38269, 10, -4 },
              { -27439, 10, -4 },
              { -52102, 10, -4 },
              { -50847, 10, -4 },
              { 22236, 10, -4 },
              { -63446, 10, -4 },
              { 34362, 10, -4 },
              { -74372, 10, -4 },
              { -86263, 10, -4 },
              { 57539, 10, -4 },
              { 66774, 10, -4 },
              { 60607, 10, -4 },
              { 79388, 10, -4 },
              { 73222, 10, -4 },
              { 82611, 10, -4 },
              { 10026, 10, -4 },
              { -40079, 10, -4 },
              { 7627, 10, -4 },
              { 16852, 10, -4 },
              { -1102, 10, -4 },
              { -3158, 10, -4 },
              { -3568, 10, -4 },
              { -5735, 10, -4 },
              { -14549, 10, -4 },
              { -2359, 10, -3 },
              { -36914, 10, -4 },
              { -29479, 10, -4 },
              { -52207, 10, -4 },
              { -52951, 10, -4 },
              { -50309, 10, -4 },
              { -51333, 10, -4 },
              { 22836, 10, -4 },
              { 21541, 10, -4 },
              { -72226, 10, -4 },
              { -63579, 10, -4 },
              { -83294, 10, -4 },
              { -90655, 10, -4 },
              { -93876, 10, -4 },
              { 42956, 10, -4 },
              { 54002, 10, -4 },
              { 8682, 10, -3 },
              { 75748, 10, -4 },
              { 92431, 10, -4 }
            },
            y {
              { 28428, 10, -4 },
              { -11134, 10, -4 },
              { -1451, 10, -3 },
              { -16813, 10, -4 },
              { -1743, 10, -4 },
              { -7732, 10, -4 },
              { 2052, 10, -4 },
              { 5957, 10, -4 },
              { 49, 10, -3 },
              { -6555, 10, -4 },
              { 6165, 10, -4 },
              { -15052, 10, -4 },
              { -2515, 10, -4 },
              { 15489, 10, -4 },
              { -6647, 10, -4 },
              { -5412, 10, -4 },
              { 22781, 10, -4 },
              { 5939, 10, -4 },
              { 16455, 10, -4 },
              { -2289, 10, -4 },
              { -4685, 10, -4 },
              { 3647, 10, -4 },
              { 2073, 10, -4 },
              { 11527, 10, -4 },
              { -11451, 10, -4 },
              { 7361, 10, -4 },
              { -15616, 10, -4 },
              { -621, 10, -3 },
              { -10084, 10, -4 },
              { -1218, 10, -4 },
              { 2328, 10, -4 },
              { -12538, 10, -4 },
              { 9037, 10, -4 },
              { 15127, 10, -4 },
              { -24119, 10, -4 },
              { -18238, 10, -4 },
              { -11164, 10, -4 },
              { 3482, 10, -4 },
              { 17163, 10, -4 },
              { 19821, 10, -4 },
              { -4872, 10, -4 },
              { -16012, 10, -4 },
              { 33343, 10, -4 },
              { 22394, 10, -4 },
              { 8462, 10, -4 },
              { 15099, 10, -4 },
              { 21629, 10, -4 },
              { 17616, 10, -4 },
              { 11084, 10, -4 },
              { 8506, 10, -4 },
              { -2815, 10, -4 },
              { 15991, 10, -4 },
              { -19405, 10, -4 },
              { 14561, 10, -4 },
              { -26181, 10, -4 },
              { -9454, 10, -4 }
            },
            z {
              { -4007, 10, -4 },
              { -19669, 10, -4 },
              { 10168, 10, -4 },
              { 4787, 10, -4 },
              { 10735, 10, -4 },
              { -33, 10, -4 },
              { -3639, 10, -4 },
              { 4685, 10, -4 },
              { -2412, 10, -4 },
              { -3539, 10, -4 },
              { 15115, 10, -4 },
              { -4735, 10, -4 },
              { 13628, 10, -4 },
              { -5306, 10, -4 },
              { -8197, 10, -4 },
              { -8245, 10, -4 },
              { -598, 10, -4 },
              { 12854, 10, -4 },
              { -6462, 10, -4 },
              { 9136, 10, -4 },
              { 2523, 10, -4 },
              { 6583, 10, -4 },
              { 318, 10, -4 },
              { -3861, 10, -4 },
              { 345, 10, -4 },
              { -8116, 10, -4 },
              { -3913, 10, -4 },
              { -8144, 10, -4 },
              { 16748, 10, -4 },
              { 8354, 10, -4 },
              { -9939, 10, -4 },
              { -6271, 10, -4 },
              { 25567, 10, -4 },
              { 883, 10, -3 },
              { 1373, 10, -4 },
              { -15124, 10, -4 },
              { 20351, 10, -4 },
              { 16725, 10, -4 },
              { -16073, 10, -4 },
              { -397, 10, -4 },
              { -19206, 10, -4 },
              { -5597, 10, -4 },
              { -3455, 10, -4 },
              { 10356, 10, -4 },
              { 23493, 10, -4 },
              { 6889, 10, -4 },
              { -2558, 10, -4 },
              { -17364, 10, -4 },
              { 14026, 10, -4 },
              { -217, 10, -3 },
              { 11062, 10, -4 },
              { 4507, 10, -4 },
              { 3426, 10, -4 },
              { -11448, 10, -4 },
              { -3942, 10, -4 },
              { -11459, 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 "008F027000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 708825, 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 { 45671, 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 {
                  "10 15 12973606638376444680",
                  "10299344 5 18272652346101302690",
                  "106641 1 16370729236393974025",
                  "10670039 82 17846215510665955049",
                  "10674148 151 15554448483522886755",
                  "10883706 142 17095518505541855320",
                  "11135609 127 18129373964887025392",
                  "11135926 11 15554446271772822893",
                  "11991303 11 17846492681795272390",
                  "12082328 90 18411418384702202101",
                  "12664476 115 17167861972576904452",
                  "14251752 14 18201997707905576412",
                  "14251764 18 16877660166810840731",
                  "14849402 71 17968099771723797021",
                  "14856354 85 18336543911184713367",
                  "14933364 13 18408602560808130037",
                  "15183329 4 17489870423311107738",
                  "15728490 51 15357701911719314763",
                  "1577012 14 17749664096027164169",
                  "15840311 113 18186805811664112748",
                  "15849732 13 18334013899640463087",
                  "1754911 235 18113896061865182797",
                  "18335252 98 18259707796314495587",
                  "18608769 82 18412826915196299631",
                  "19611394 137 18115599278512345499",
                  "20105231 36 18342178882227842499",
                  "21033648 29 16878507960182405280",
                  "21150785 3 18260268546679872882",
                  "21267235 1 17703790327542831747",
                  "21365058 27 17821728325890350595",
                  "21792961 116 18060138708683510851",
                  "21792965 169 18201176398964666108",
                  "22224240 67 14851605483449747720",
                  "23198884 109 18260546718763377297",
                  "23559900 14 16486393512633422586",
                  "24771293 8 14851603254704891775",
                  "3004659 81 18273492365450069538",
                  "335352 9 17203606004067326079",
                  "4073 2 17967818275345986082",
                  "4098825 35 18411136939410415238",
                  "44317340 157 18201154477135102360",
                  "504579 68 18059585711250892204",
                  "5104073 3 12974427909048486052",
                  "5265222 85 18341891956341488702",
                  "5283156 175 17847064372523610834",
                  "5758199 1 16660362567485911665",
                  "59682541 35 14201404888802971341",
                  "59755656 215 16272210769462119558",
                  "59755656 520 18409721876926559167",
                  "6126387 218 10159702378357968343",
                  "9689198 14 18186519890889503685"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54056, 10, -2 },
                  { 2822, 10, -2 },
                  { 192, 10, -2 },
                  { 121, 10, -2 },
                  { 391, 10, -2 },
                  { 102, 10, -2 },
                  { 1, 10, -1 },
                  { 297, 10, -2 },
                  { -476, 10, -2 },
                  { 97, 10, -2 },
                  { -31, 10, -2 },
                  { -15, 10, -2 },
                  { -1, 10, -1 },
                  { -1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1113146, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3089, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              51,
              153,
              143,
              136,
              119,
              145,
              44,
              91,
              46,
              79,
              77,
              138,
              70,
              139,
              13,
              27,
              102,
              123,
              21,
              29,
              96,
              146,
              39,
              25,
              133,
              10,
              134,
              117,
              94,
              95,
              62,
              38,
              86,
              43,
              92,
              73,
              147,
              103,
              68,
              151,
              124,
              132,
              63,
              144,
              87,
              155,
              67,
              137,
              90,
              20,
              112,
              127,
              141,
              150,
              75,
              156,
              55,
              120,
              57,
              61,
              24,
              128,
              121,
              125,
              17,
              83,
              118,
              66,
              126,
              3,
              129,
              65,
              109,
              154,
              18,
              80,
              97,
              108,
              37,
              50,
              110,
              64,
              98,
              149,
              111,
              30,
              59,
              114,
              85,
              35,
              56,
              131,
              71,
              45,
              100,
              15,
              32,
              12,
              42,
              130,
              106,
              93,
              28,
              152,
              54,
              88,
              76,
              40,
              6,
              22,
              84,
              48,
              41,
              105,
              2,
              36,
              49,
              47,
              14,
              135,
              82,
              104,
              16,
              26,
              8,
              11,
              122,
              7,
              34,
              116,
              69,
              4,
              19,
              9,
              101,
              53,
              113,
              74,
              31,
              72,
              58,
              33,
              23,
              140,
              89,
              60,
              107,
              52,
              148,
              142,
              115,
              78,
              81,
              5,
              99
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.18",
          "10 0.5",
          "11 0.5",
          "12 0.3",
          "13 0.3",
          "15 0.57",
          "16 0.3",
          "18 0.56",
          "19 0.3",
          "2 -0.57",
          "20 0.57",
          "21 0.57",
          "22 0.06",
          "23 0.12",
          "24 0.18",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.45",
          "3 -0.57",
          "4 -0.57",
          "5 -0.96",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.66",
          "7 -0.66",
          "8 -0.55",
          "9 0.06"
        }
      },
      {
        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 { 94, 10, -1 }
      },
      {
        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 cation",
          "1 5 donor",
          "1 8 donor",
          "6 23 24 25 26 27 28 rings",
          "6 5 6 10 11 12 13 rings",
          "6 7 9 14 16 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}