PC-Compounds ::= {
  {
    id {
      id cid 170465
    },
    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
      },
      element {
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31
      },
      aid2 {
        8,
        3,
        6,
        8,
        7,
        9,
        5,
        6,
        10,
        7,
        11,
        16,
        17,
        12,
        13,
        32,
        14,
        33,
        15,
        34,
        13,
        35,
        36,
        15,
        37,
        38,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        39,
        27,
        40,
        28,
        41,
        29,
        42,
        30,
        43,
        30,
        44,
        31,
        45,
        31,
        46,
        47,
        48
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        triple,
        triple,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 2988, 10, -3 },
              { 5944, 10, -4 },
              { -8177, 10, -4 },
              { 6214, 10, -4 },
              { -7906, 10, -4 },
              { 12955, 10, -4 },
              { -14917, 10, -4 },
              { 12677, 10, -4 },
              { -1518, 10, -3 },
              { 13218, 10, -4 },
              { -14639, 10, -4 },
              { 557, 10, -3 },
              { -8341, 10, -4 },
              { 6378, 10, -4 },
              { -7533, 10, -4 },
              { 27342, 10, -4 },
              { -29346, 10, -4 },
              { 39242, 10, -4 },
              { -41234, 10, -4 },
              { 53528, 10, -4 },
              { -55537, 10, -4 },
              { 60982, 10, -4 },
              { 59979, 10, -4 },
              { -62611, 10, -4 },
              { -62383, 10, -4 },
              { 74914, 10, -4 },
              { 73911, 10, -4 },
              { -76558, 10, -4 },
              { -76331, 10, -4 },
              { 81379, 10, -4 },
              { -83419, 10, -4 },
              { -26037, 10, -4 },
              { 24063, 10, -4 },
              { -25484, 10, -4 },
              { 10618, 10, -4 },
              { -13881, 10, -4 },
              { 11911, 10, -4 },
              { -12861, 10, -4 },
              { 56137, 10, -4 },
              { 54293, 10, -4 },
              { -57403, 10, -4 },
              { -56996, 10, -4 },
              { 80729, 10, -4 },
              { 78947, 10, -4 },
              { -82078, 10, -4 },
              { -81675, 10, -4 },
              { 92226, 10, -4 },
              { -94279, 10, -4 }
            },
            y {
              { -27274, 10, -4 },
              { -12149, 10, -4 },
              { -11992, 10, -4 },
              { 12352, 10, -4 },
              { 12508, 10, -4 },
              { 26, 10, -4 },
              { 333, 10, -4 },
              { -24477, 10, -4 },
              { -2417, 10, -3 },
              { 24529, 10, -4 },
              { 24836, 10, -4 },
              { -36482, 10, -4 },
              { -36328, 10, -4 },
              { 36687, 10, -4 },
              { 36841, 10, -4 },
              { 731, 10, -4 },
              { 491, 10, -4 },
              { 1312, 10, -4 },
              { 618, 10, -4 },
              { 2007, 10, -4 },
              { 77, 10, -3 },
              { -7913, 10, -4 },
              { 12604, 10, -4 },
              { -10115, 10, -4 },
              { 11802, 10, -4 },
              { -7235, 10, -4 },
              { 13282, 10, -4 },
              { -9967, 10, -4 },
              { 11949, 10, -4 },
              { 3362, 10, -4 },
              { 1063, 10, -4 },
              { -2465, 10, -3 },
              { 25144, 10, -4 },
              { 25554, 10, -4 },
              { -46117, 10, -4 },
              { -45671, 10, -4 },
              { 46034, 10, -4 },
              { 46306, 10, -4 },
              { -16205, 10, -4 },
              { 20412, 10, -4 },
              { -18787, 10, -4 },
              { 20362, 10, -4 },
              { -14947, 10, -4 },
              { 21533, 10, -4 },
              { -18441, 10, -4 },
              { 20538, 10, -4 },
              { 3893, 10, -4 },
              { 1178, 10, -4 }
            },
            z {
              { -13, 10, -3 },
              { -44, 10, -4 },
              { -31, 10, -4 },
              { 58, 10, -4 },
              { 73, 10, -4 },
              { 0, 10, 0 },
              { 27, 10, -4 },
              { -102, 10, -4 },
              { -74, 10, -4 },
              { 102, 10, -4 },
              { 131, 10, -4 },
              { -144, 10, -4 },
              { -131, 10, -4 },
              { 16, 10, -3 },
              { 174, 10, -4 },
              { -5, 10, -4 },
              { 21, 10, -4 },
              { -8, 10, -4 },
              { 15, 10, -4 },
              { -13, 10, -4 },
              { 8, 10, -4 },
              { 6343, 10, -4 },
              { -6376, 10, -4 },
              { -5076, 10, -4 },
              { 5089, 10, -4 },
              { 634, 10, -3 },
              { -6379, 10, -4 },
              { -5084, 10, -4 },
              { 5082, 10, -4 },
              { -21, 10, -4 },
              { -5, 10, -4 },
              { -65, 10, -4 },
              { 93, 10, -4 },
              { 148, 10, -4 },
              { -189, 10, -4 },
              { -164, 10, -4 },
              { 193, 10, -4 },
              { 219, 10, -4 },
              { 11427, 10, -4 },
              { -1137, 10, -3 },
              { -9066, 10, -4 },
              { 9084, 10, -4 },
              { 11306, 10, -4 },
              { -11331, 10, -4 },
              { -9043, 10, -4 },
              { 9036, 10, -4 },
              { -2, 10, -3 },
              { -9, 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 "000299E100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 100679, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 25426, 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 {
                  "10006869 2 18337383847330825410",
                  "10050765 1 18050286968455250088",
                  "10411042 1 18122624955587101127",
                  "10580692 12 18410856531226568169",
                  "10906281 52 18338533983304861864",
                  "1100329 8 18338797939104684392",
                  "11135926 11 18411127022895893039",
                  "11136131 41 18189894202039753611",
                  "12133447 93 18201170848959915940",
                  "12838862 33 18338782477227700036",
                  "13140716 1 18267021841671362552",
                  "13617811 41 18334869298877038708",
                  "14068700 675 18131069355085780161",
                  "14117953 113 18410863161811736676",
                  "14394314 77 18340772546594473689",
                  "1454969 45 18410856542481091048",
                  "14790565 3 18410864256327595008",
                  "14849402 71 18410294735643455385",
                  "14937079 2 18339080509520680096",
                  "15131766 46 15794009119748048702",
                  "15439362 3 18049722111706239260",
                  "15849732 13 17894911849482393854",
                  "15890870 6 18334576849784203902",
                  "15927050 60 17836365221862424348",
                  "16087824 20 18410573947473263309",
                  "16628084 112 18189607264164867402",
                  "16728300 4 17534597358313196738",
                  "18608769 82 18410571795097918919",
                  "18681886 176 18271237322672208515",
                  "19319366 153 17749100093785955850",
                  "19611394 137 18115320002084858011",
                  "20028762 73 18201439190390131463",
                  "20721686 56 18336551525296708867",
                  "21792934 111 18410845569489133128",
                  "22224240 67 18413386540243186074",
                  "22311459 1 18410573994010573484",
                  "23559900 14 18270112556879792712",
                  "24771293 8 18272939293103978905",
                  "24893992 56 18339080493199945915",
                  "25019877 29 18273217482567826638",
                  "283562 15 18340489950077229009",
                  "3178227 256 18336560390662407305",
                  "335352 9 18410855498788227036",
                  "350125 39 18410573980978400808",
                  "4017518 198 17561091323524230622",
                  "4073 2 18261118453086111843",
                  "4093350 32 17203332161163715526",
                  "484989 97 18120937463363790275",
                  "5486654 2 18411703192578744166",
                  "5758199 1 18341896286069001603",
                  "6009941 240 17168150069412049323",
                  "6138700 20 18410573994068465881",
                  "9961470 85 18054221304770731888"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63984, 10, -2 },
                  { 2146, 10, -2 },
                  { 387, 10, -2 },
                  { 7, 10, -1 },
                  { 583, 10, -2 },
                  { 34, 10, -2 },
                  { 0, 10, 0 },
                  { -275, 10, -2 },
                  { 3, 10, -2 },
                  { -43, 10, -2 },
                  { -3, 10, -2 },
                  { -12, 10, -2 },
                  { -1, 10, -2 },
                  { -106, 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 { 143824, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3199, 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 {
          "44",
          "1 -0.18",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.07",
          "17 -0.07",
          "18 -0.07",
          "19 -0.07",
          "20 0.07",
          "21 0.07",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "30 -0.15",
          "31 -0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "6 0.07",
          "7 0.07",
          "8 0.18",
          "9 -0.15"
        }
      },
      {
        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 { 0, 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 {
          "5",
          "6 2 3 4 5 6 7 rings",
          "6 2 3 8 9 12 13 rings",
          "6 20 22 23 26 27 30 rings",
          "6 21 24 25 28 29 31 rings",
          "6 4 5 10 11 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 1
    }
  }
}