PC-Compounds ::= {
  {
    id {
      id cid 73581
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        14,
        18,
        12,
        20,
        14,
        19,
        11,
        31,
        15,
        41,
        18,
        19,
        20,
        10,
        11,
        14,
        15,
        12,
        17,
        18,
        13,
        16,
        13,
        24,
        25,
        26,
        27,
        19,
        28,
        21,
        22,
        23,
        20,
        29,
        30,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 14,
        bottom 11,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 17,
        bottom 12,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 13,
        bottom 9,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 10,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 9,
        bottom 3,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 5,
        top 19,
        bottom 9,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 2655, 10, -4 },
              { 18683, 10, -4 },
              { 927, 10, -4 },
              { -15868, 10, -4 },
              { 1609, 10, -4 },
              { 19265, 10, -4 },
              { 6502, 10, -4 },
              { 36087, 10, -4 },
              { -3336, 10, -4 },
              { 10279, 10, -4 },
              { -13297, 10, -4 },
              { 8741, 10, -4 },
              { -522, 10, -3 },
              { -4707, 10, -4 },
              { -4406, 10, -4 },
              { -26807, 10, -4 },
              { 23157, 10, -4 },
              { 11502, 10, -4 },
              { 171, 10, -3 },
              { 26833, 10, -4 },
              { -24732, 10, -4 },
              { -34571, 10, -4 },
              { -35006, 10, -4 },
              { 10071, 10, -4 },
              { -8857, 10, -4 },
              { -4514, 10, -4 },
              { -14891, 10, -4 },
              { -14322, 10, -4 },
              { 22282, 10, -4 },
              { 31349, 10, -4 },
              { -18017, 10, -4 },
              { -27085, 10, -4 },
              { -32646, 10, -4 },
              { -15874, 10, -4 },
              { -35705, 10, -4 },
              { -30204, 10, -4 },
              { -44718, 10, -4 },
              { -30204, 10, -4 },
              { -44832, 10, -4 },
              { -37006, 10, -4 },
              { 459, 10, -4 }
            },
            y {
              { -8708, 10, -4 },
              { 20995, 10, -4 },
              { -26047, 10, -4 },
              { 12514, 10, -4 },
              { -7385, 10, -4 },
              { 6624, 10, -4 },
              { -34337, 10, -4 },
              { 10391, 10, -4 },
              { -3685, 10, -4 },
              { 3027, 10, -4 },
              { 8309, 10, -4 },
              { 17789, 10, -4 },
              { 1943, 10, -3 },
              { -13812, 10, -4 },
              { -12676, 10, -4 },
              { 6312, 10, -4 },
              { -1259, 10, -4 },
              { 858, 10, -4 },
              { -25573, 10, -4 },
              { 10351, 10, -4 },
              { 2527, 10, -4 },
              { -4956, 10, -4 },
              { 19313, 10, -4 },
              { 24445, 10, -4 },
              { 29481, 10, -4 },
              { 18959, 10, -4 },
              { -15841, 10, -4 },
              { -16482, 10, -4 },
              { -10198, 10, -4 },
              { -2759, 10, -4 },
              { 21985, 10, -4 },
              { -7817, 10, -4 },
              { 7639, 10, -4 },
              { 6206, 10, -4 },
              { -3062, 10, -4 },
              { -14872, 10, -4 },
              { -5635, 10, -4 },
              { 27622, 10, -4 },
              { 17932, 10, -4 },
              { 22434, 10, -4 },
              { -13835, 10, -4 }
            },
            z {
              { 24145, 10, -4 },
              { -8186, 10, -4 },
              { 8051, 10, -4 },
              { 15678, 10, -4 },
              { -21919, 10, -4 },
              { 27511, 10, -4 },
              { -12612, 10, -4 },
              { -18467, 10, -4 },
              { 185, 10, -3 },
              { 5053, 10, -4 },
              { 222, 10, -3 },
              { 1512, 10, -4 },
              { -4455, 10, -4 },
              { 13025, 10, -4 },
              { -10429, 10, -4 },
              { -4557, 10, -4 },
              { -1743, 10, -4 },
              { 20037, 10, -4 },
              { -5597, 10, -4 },
              { -10478, 10, -4 },
              { -19329, 10, -4 },
              { 2486, 10, -4 },
              { -3796, 10, -4 },
              { 10118, 10, -4 },
              { -2019, 10, -4 },
              { -15331, 10, -4 },
              { 16363, 10, -4 },
              { -12534, 10, -4 },
              { -7898, 10, -4 },
              { 5373, 10, -4 },
              { 15769, 10, -4 },
              { -21967, 10, -4 },
              { -25066, 10, -4 },
              { -24393, 10, -4 },
              { 13216, 10, -4 },
              { 12, 10, -2 },
              { -164, 10, -3 },
              { -9057, 10, -4 },
              { -8486, 10, -4 },
              { 6505, 10, -4 },
              { -29102, 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 "00011F6D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1005575, 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 { 62132, 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 {
                  "10863032 1 17240769500980306033",
                  "10948715 1 17895204323685856404",
                  "11578080 2 16245557464669157889",
                  "12423570 1 14366450457344464243",
                  "12592029 89 18339377295886099391",
                  "12808571 1 18408042909621856685",
                  "13024252 1 16228308549875393056",
                  "141345 1 12026224405265044679",
                  "14181834 199 17621556611666556495",
                  "144361 1 17693360162409463025",
                  "14787075 74 16737787079679354753",
                  "14817 1 10574574975894941978",
                  "15163728 17 16807035150487916108",
                  "16945 1 18195234740479048021",
                  "17980427 23 17392434915309221284",
                  "21330990 113 17688926085481230955",
                  "21524375 3 17822293525915484620",
                  "22889148 1 17900248999035035807",
                  "23227448 37 16519372367434225916",
                  "23419403 2 17105716376161231170",
                  "2748010 2 18337116785894640037",
                  "298252 57 18335146418345271896",
                  "3060560 45 18337660992890454469",
                  "430814 3 17530961418971920476",
                  "5845 1 12891942434630648712",
                  "68419 9 17754708826904781210",
                  "81228 2 17544471311673922411",
                  "9999458 23 16081094748948466748"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42637, 10, -2 },
                  { 407, 10, -2 },
                  { 266, 10, -2 },
                  { 213, 10, -2 },
                  { 173, 10, -2 },
                  { 164, 10, -2 },
                  { 64, 10, -2 },
                  { -232, 10, -2 },
                  { -117, 10, -2 },
                  { -45, 10, -2 },
                  { -73, 10, -2 },
                  { -101, 10, -2 },
                  { 24, 10, -2 },
                  { -25, 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 { 961481, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2266, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.43",
          "10 0.06",
          "11 0.28",
          "12 0.28",
          "14 0.56",
          "15 0.34",
          "17 0.06",
          "18 0.66",
          "19 0.66",
          "2 -0.43",
          "20 0.66",
          "3 -0.43",
          "31 0.4",
          "4 -0.68",
          "41 0.4",
          "5 -0.68",
          "6 -0.57",
          "7 -0.57",
          "8 -0.57"
        }
      },
      {
        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 { 24, 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 {
          "12",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "4 16 21 22 23 hydrophobe",
          "5 1 9 10 14 18 rings",
          "5 2 10 12 17 20 rings",
          "5 3 9 14 15 19 rings",
          "5 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}