PC-Compounds ::= {
  {
    id {
      id cid 49789568
    },
    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
      },
      element {
        cl,
        cl,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        18,
        19,
        7,
        30,
        13,
        23,
        8,
        9,
        25,
        8,
        12,
        8,
        10,
        24,
        11,
        12,
        14,
        15,
        13,
        16,
        26,
        17,
        19,
        27,
        18,
        28,
        20,
        29,
        22,
        31,
        21,
        21,
        22,
        32,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 10,
        below 24,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 397, 10, -2 },
              { 45044, 10, -4 },
              { 2408, 10, -3 },
              { -23961, 10, -4 },
              { -5546, 10, -4 },
              { -1671, 10, -4 },
              { 16704, 10, -4 },
              { 3316, 10, -4 },
              { -16908, 10, -4 },
              { 25472, 10, -4 },
              { -28559, 10, -4 },
              { -14276, 10, -4 },
              { -31732, 10, -4 },
              { 3066, 10, -3 },
              { 2827, 10, -3 },
              { -36691, 10, -4 },
              { -43036, 10, -4 },
              { 36256, 10, -4 },
              { 38646, 10, -4 },
              { -47994, 10, -4 },
              { 41445, 10, -4 },
              { -51167, 10, -4 },
              { -28054, 10, -4 },
              { 15267, 10, -4 },
              { -392, 10, -3 },
              { -20757, 10, -4 },
              { 28484, 10, -4 },
              { 24277, 10, -4 },
              { -34424, 10, -4 },
              { 33467, 10, -4 },
              { -46156, 10, -4 },
              { -54319, 10, -4 },
              { 47673, 10, -4 },
              { -5997, 10, -3 },
              { -20749, 10, -4 },
              { -27779, 10, -4 },
              { -37776, 10, -4 }
            },
            y {
              { 6897, 10, -4 },
              { -31904, 10, -4 },
              { 22698, 10, -4 },
              { -15, 10, -1 },
              { 4502, 10, -4 },
              { 26308, 10, -4 },
              { 11014, 10, -4 },
              { 14297, 10, -4 },
              { 10661, 10, -4 },
              { 298, 10, -3 },
              { 3477, 10, -4 },
              { 24113, 10, -4 },
              { -909, 10, -3 },
              { -9362, 10, -4 },
              { 8007, 10, -4 },
              { 928, 10, -3 },
              { -15855, 10, -4 },
              { 694, 10, -4 },
              { -16677, 10, -4 },
              { 2514, 10, -4 },
              { -11647, 10, -4 },
              { -10054, 10, -4 },
              { -27852, 10, -4 },
              { 5115, 10, -4 },
              { -5469, 10, -4 },
              { 32402, 10, -4 },
              { -13286, 10, -4 },
              { 17654, 10, -4 },
              { 19034, 10, -4 },
              { 20273, 10, -4 },
              { -25631, 10, -4 },
              { 7022, 10, -4 },
              { -17352, 10, -4 },
              { -15313, 10, -4 },
              { -31031, 10, -4 },
              { -35315, 10, -4 },
              { -27445, 10, -4 }
            },
            z {
              { -31802, 10, -4 },
              { 5337, 10, -4 },
              { 19293, 10, -4 },
              { 11864, 10, -4 },
              { 6257, 10, -4 },
              { 7877, 10, -4 },
              { 15024, 10, -4 },
              { 9784, 10, -4 },
              { 1818, 10, -4 },
              { 5378, 10, -4 },
              { -281, 10, -3 },
              { 2912, 10, -4 },
              { 2343, 10, -4 },
              { 9292, 10, -4 },
              { -7329, 10, -4 },
              { -12545, 10, -4 },
              { -2241, 10, -4 },
              { -16122, 10, -4 },
              { 499, 10, -4 },
              { -17129, 10, -4 },
              { -12207, 10, -4 },
              { -11978, 10, -4 },
              { 16485, 10, -4 },
              { 2417, 10, -3 },
              { 6814, 10, -4 },
              { 435, 10, -4 },
              { 19197, 10, -4 },
              { -10376, 10, -4 },
              { -1678, 10, -3 },
              { 20045, 10, -4 },
              { 1264, 10, -4 },
              { -2472, 10, -3 },
              { -19065, 10, -4 },
              { -1556, 10, -3 },
              { 24, 10, -1 },
              { 8471, 10, -4 },
              { 21514, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F7BA8000000010"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 614678, 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 { 40596, 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 {
                  "10928967 22 18271815660861364623",
                  "11543360 7 17458634448732383900",
                  "12363563 72 18060417993253118316",
                  "12553582 1 18271821111026351490",
                  "12596602 18 14548729646876225738",
                  "12788726 201 18126863606981714169",
                  "12892183 10 13182735931432475102",
                  "13103583 49 13829035424896992398",
                  "13533116 47 16486692601666587407",
                  "14848160 33 17917423241890972972",
                  "14848178 96 11963385207008736071",
                  "14866123 147 17984418534677550121",
                  "14910302 57 18115291337482991431",
                  "14932701 244 14781826219454705283",
                  "15003188 33 17894913984112736598",
                  "15342816 4 18202004309302277428",
                  "15635459 17 18271802488042783850",
                  "15664445 248 18265052616510553052",
                  "16752209 62 18336818676709896521",
                  "1813 80 17632303388424315285",
                  "18186145 218 11675144948164065865",
                  "193927 3 17560806545484942597",
                  "19752476 56 15936126378725865092",
                  "20403669 9 18060133219810161383",
                  "20626108 58 18265608785157908786",
                  "20645477 70 17917423289067210181",
                  "20693207 138 18411128152187337925",
                  "22907989 373 18261693513907914517",
                  "23557571 272 18115286952105857444",
                  "23559900 14 18334286583019714992",
                  "25222932 49 17985250014091221726",
                  "2838139 119 15865777524926754204",
                  "3004659 81 18114174194935688018",
                  "312425 83 17312824857525006686",
                  "34797466 226 16805325522277246495",
                  "4463277 69 17632573881322526997",
                  "463206 1 18343012281470731295",
                  "474 4 13984669190952885351",
                  "49207404 50 9439413453362601417",
                  "574716 61 16660647388094550263",
                  "5895379 119 16300605596772220476",
                  "7097593 13 11887393530787358988",
                  "90316 7 13470415504373435051",
                  "960060 61 18409165536673793357",
                  "9709674 26 18265882739488628835"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45537, 10, -2 },
                  { 1109, 10, -2 },
                  { 293, 10, -2 },
                  { 212, 10, -2 },
                  { 269, 10, -2 },
                  { 137, 10, -2 },
                  { -105, 10, -2 },
                  { 592, 10, -2 },
                  { -623, 10, -2 },
                  { -8, 10, -1 },
                  { 135, 10, -2 },
                  { -162, 10, -2 },
                  { -85, 10, -2 },
                  { 9, 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 { 975745, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2544, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              16,
              173,
              114,
              124,
              141,
              55,
              109,
              160,
              91,
              100,
              170,
              175,
              27,
              54,
              156,
              174,
              76,
              43,
              169,
              165,
              150,
              96,
              15,
              153,
              198,
              70,
              130,
              78,
              142,
              22,
              176,
              118,
              90,
              134,
              73,
              163,
              188,
              159,
              36,
              186,
              77,
              168,
              121,
              152,
              116,
              37,
              143,
              92,
              122,
              87,
              23,
              31,
              145,
              197,
              155,
              133,
              89,
              29,
              57,
              11,
              172,
              64,
              184,
              137,
              162,
              98,
              126,
              189,
              53,
              20,
              81,
              180,
              151,
              30,
              146,
              196,
              51,
              59,
              117,
              21,
              148,
              179,
              123,
              185,
              61,
              48,
              132,
              93,
              102,
              82,
              144,
              24,
              171,
              17,
              69,
              71,
              154,
              190,
              49,
              161,
              1,
              80,
              67,
              101,
              38,
              45,
              140,
              34,
              83,
              40,
              195,
              115,
              56,
              106,
              158,
              74,
              183,
              187,
              125,
              149,
              62,
              192,
              9,
              32,
              120,
              193,
              75,
              52,
              19,
              181,
              85,
              7,
              13,
              104,
              28,
              147,
              191,
              110,
              8,
              157,
              86,
              138,
              18,
              94,
              164,
              177,
              35,
              128,
              60,
              42,
              26,
              25,
              129,
              88,
              39,
              139,
              72,
              84,
              182,
              12,
              194,
              41,
              178,
              68,
              136,
              105,
              108,
              10,
              112,
              50,
              33,
              127,
              167,
              111,
              2,
              135,
              58,
              66,
              113,
              95,
              14,
              79,
              65,
              47,
              4,
              107,
              46,
              166,
              6,
              103,
              99,
              44,
              131,
              119,
              5,
              63,
              3,
              97
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.18",
          "10 -0.14",
          "11 0.05",
          "12 0.08",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.18",
          "19 0.18",
          "2 -0.18",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.28",
          "25 0.27",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.68",
          "30 0.4",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.36",
          "5 0.03",
          "6 -0.57",
          "7 0.6",
          "8 0.01",
          "9 -0.2"
        }
      },
      {
        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 { 4, 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 {
          "8",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "3 5 6 8 cation",
          "5 5 6 8 9 12 rings",
          "6 10 14 15 18 19 21 rings",
          "6 11 13 16 17 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}