PC-Compounds ::= {
  {
    id {
      id cid 8111009
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        17,
        12,
        19,
        7,
        8,
        12,
        9,
        10,
        14,
        11,
        19,
        34,
        9,
        24,
        25,
        10,
        26,
        27,
        28,
        29,
        30,
        31,
        12,
        13,
        32,
        15,
        16,
        33,
        17,
        18,
        35,
        36,
        37,
        38,
        39,
        40,
        20,
        21,
        41,
        23,
        22,
        42,
        22,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 6,
        top 12,
        bottom 13,
        below 32,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 39185, 10, -4 },
              { -24072, 10, -4 },
              { -45399, 10, -4 },
              { -7012, 10, -4 },
              { 20658, 10, -4 },
              { -41725, 10, -4 },
              { -1703, 10, -4 },
              { 2417, 10, -4 },
              { 11209, 10, -4 },
              { 15367, 10, -4 },
              { -28858, 10, -4 },
              { -19837, 10, -4 },
              { -2838, 10, -3 },
              { 34329, 10, -4 },
              { -37426, 10, -4 },
              { -32667, 10, -4 },
              { 44037, 10, -4 },
              { 39013, 10, -4 },
              { -48961, 10, -4 },
              { 57601, 10, -4 },
              { 52577, 10, -4 },
              { 61871, 10, -4 },
              { -62223, 10, -4 },
              { 248, 10, -4 },
              { -8544, 10, -4 },
              { -1943, 10, -4 },
              { 4423, 10, -4 },
              { 15604, 10, -4 },
              { 8978, 10, -4 },
              { 13521, 10, -4 },
              { 22618, 10, -4 },
              { -26762, 10, -4 },
              { -18093, 10, -4 },
              { -45489, 10, -4 },
              { -36534, 10, -4 },
              { -34579, 10, -4 },
              { -47965, 10, -4 },
              { -42936, 10, -4 },
              { -32228, 10, -4 },
              { -25989, 10, -4 },
              { 31964, 10, -4 },
              { 64973, 10, -4 },
              { 55905, 10, -4 },
              { 72432, 10, -4 },
              { -60768, 10, -4 },
              { -68718, 10, -4 },
              { -66984, 10, -4 }
            },
            y {
              { -25763, 10, -4 },
              { -4146, 10, -4 },
              { -14412, 10, -4 },
              { -5931, 10, -4 },
              { -1714, 10, -4 },
              { -1552, 10, -4 },
              { -4327, 10, -4 },
              { -11971, 10, -4 },
              { 3853, 10, -4 },
              { -3902, 10, -4 },
              { 3732, 10, -4 },
              { -2464, 10, -4 },
              { 19034, 10, -4 },
              { 989, 10, -4 },
              { 25105, 10, -4 },
              { 24324, 10, -4 },
              { -9195, 10, -4 },
              { 14342, 10, -4 },
              { -10228, 10, -4 },
              { -6187, 10, -4 },
              { 17349, 10, -4 },
              { 7085, 10, -4 },
              { -14023, 10, -4 },
              { -14402, 10, -4 },
              { 529, 10, -4 },
              { -12757, 10, -4 },
              { -22157, 10, -4 },
              { 3778, 10, -4 },
              { 14271, 10, -4 },
              { 5825, 10, -4 },
              { -9294, 10, -4 },
              { 134, 10, -4 },
              { 22355, 10, -4 },
              { 656, 10, -4 },
              { 36022, 10, -4 },
              { 21475, 10, -4 },
              { 22624, 10, -4 },
              { 21574, 10, -4 },
              { 35281, 10, -4 },
              { 20963, 10, -4 },
              { 22523, 10, -4 },
              { -14067, 10, -4 },
              { 27681, 10, -4 },
              { 9428, 10, -4 },
              { -17935, 10, -4 },
              { -5235, 10, -4 },
              { -21741, 10, -4 }
            },
            z {
              { 3024, 10, -4 },
              { -19792, 10, -4 },
              { 17532, 10, -4 },
              { -4148, 10, -4 },
              { -567, 10, -4 },
              { -1535, 10, -4 },
              { 9402, 10, -4 },
              { -13527, 10, -4 },
              { 9211, 10, -4 },
              { -14125, 10, -4 },
              { 2042, 10, -4 },
              { -8328, 10, -4 },
              { 1576, 10, -4 },
              { 718, 10, -4 },
              { 12357, 10, -4 },
              { -12156, 10, -4 },
              { 2434, 10, -4 },
              { 323, 10, -4 },
              { 6548, 10, -4 },
              { 3676, 10, -4 },
              { 1566, 10, -4 },
              { 3243, 10, -4 },
              { 524, 10, -4 },
              { 13272, 10, -4 },
              { 1632, 10, -3 },
              { -23535, 10, -4 },
              { -9991, 10, -4 },
              { 19259, 10, -4 },
              { 6592, 10, -4 },
              { -18856, 10, -4 },
              { -20339, 10, -4 },
              { 12094, 10, -4 },
              { 3458, 10, -4 },
              { -10713, 10, -4 },
              { 12431, 10, -4 },
              { 22289, 10, -4 },
              { 10714, 10, -4 },
              { -14749, 10, -4 },
              { -12198, 10, -4 },
              { -20136, 10, -4 },
              { -1031, 10, -4 },
              { 4987, 10, -4 },
              { 1214, 10, -4 },
              { 4207, 10, -4 },
              { -9586, 10, -4 },
              { 138, 10, -4 },
              { 6634, 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 "007BC3A100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 729391, 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 { 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 {
                  "10595046 47 18411981368909912240",
                  "11135609 201 18194677301718351616",
                  "11315181 36 12251903689719631276",
                  "12011746 2 13334730245586855899",
                  "12107183 9 17835520419159436314",
                  "12236239 1 18202563960947376378",
                  "12403814 3 18131070450644441655",
                  "12596602 18 18040712576188775360",
                  "12616971 3 17917987287593765862",
                  "12670546 56 18187362104037838400",
                  "12892183 10 18334858299038323790",
                  "12916748 109 18343868826966448668",
                  "13073987 5 18411134706523319842",
                  "13167823 11 18412260597650674314",
                  "13533116 47 18335420158133810290",
                  "13583140 156 18409441458136483727",
                  "13782708 43 17168138976355912682",
                  "13785724 45 17551518743644509918",
                  "14251732 16 18410012182139070266",
                  "14341114 176 18408889554833692258",
                  "15188451 53 17385722543013632067",
                  "15788980 27 18130783439254478278",
                  "17349148 13 14779553391507603099",
                  "17492 89 18269838606089932254",
                  "17844677 252 18411143515332451536",
                  "18222031 100 15357696396870627398",
                  "19433438 28 18409163320655563976",
                  "19489759 90 17167858669156157437",
                  "200 152 14707205539559079279",
                  "20645477 56 17275101730240978861",
                  "20645477 70 18343305830312141254",
                  "20681677 155 11672065237811860917",
                  "21033648 29 18341315756598439456",
                  "21267235 1 18343588426364720558",
                  "23402539 116 18336824281974721887",
                  "23559900 14 17822289154171442841",
                  "350125 39 18131350834515245585",
                  "4325135 7 18272372001006887567",
                  "4340502 62 18335419097656650682",
                  "5104073 3 18338231562215728568",
                  "542803 24 17275106150047234250",
                  "7495541 125 18201437021099350688",
                  "8272917 22 18341612565262394390"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44852, 10, -2 },
                  { 1477, 10, -2 },
                  { 229, 10, -2 },
                  { 13, 10, -1 },
                  { 364, 10, -2 },
                  { 7, 10, -1 },
                  { -25, 10, -2 },
                  { -62, 10, -2 },
                  { 326, 10, -2 },
                  { -94, 10, -2 },
                  { 24, 10, -2 },
                  { -12, 10, -1 },
                  { -8, 10, -2 },
                  { 31, 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 { 911874, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2609, 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,
              12,
              43,
              77,
              57,
              84,
              7,
              16,
              78,
              28,
              67,
              90,
              35,
              73,
              5,
              87,
              89,
              83,
              36,
              56,
              23,
              71,
              58,
              40,
              81,
              85,
              17,
              25,
              75,
              37,
              53,
              62,
              34,
              26,
              32,
              70,
              51,
              76,
              86,
              9,
              82,
              74,
              29,
              45,
              41,
              54,
              61,
              59,
              47,
              33,
              18,
              55,
              66,
              72,
              31,
              49,
              6,
              64,
              91,
              4,
              88,
              11,
              46,
              10,
              63,
              65,
              39,
              42,
              14,
              44,
              68,
              80,
              60,
              13,
              38,
              30,
              50,
              22,
              69,
              21,
              52,
              19,
              48,
              79,
              3,
              15,
              24,
              8,
              27,
              2,
              20
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.18",
          "10 0.37",
          "11 0.36",
          "12 0.57",
          "14 0.1",
          "17 0.18",
          "18 -0.15",
          "19 0.57",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.06",
          "3 -0.57",
          "34 0.37",
          "4 -0.66",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.84",
          "6 -0.73",
          "7 0.3",
          "8 0.3",
          "9 0.37"
        }
      },
      {
        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 { 72, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 cation",
          "1 6 donor",
          "3 13 15 16 hydrophobe",
          "6 14 17 18 20 21 22 rings",
          "6 4 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}