PC-Compounds ::= {
  {
    id {
      id cid 173878
    },
    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,
        57
      },
      element {
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27
      },
      aid2 {
        7,
        25,
        25,
        6,
        11,
        17,
        14,
        15,
        43,
        6,
        7,
        10,
        28,
        9,
        29,
        8,
        30,
        11,
        16,
        31,
        12,
        32,
        33,
        13,
        19,
        34,
        35,
        13,
        14,
        15,
        18,
        20,
        36,
        37,
        38,
        39,
        40,
        41,
        22,
        23,
        24,
        21,
        42,
        21,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        27,
        52,
        26,
        53,
        54,
        55,
        56,
        57
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 10,
        below 28,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 3,
        top 5,
        bottom 9,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 5,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 16,
        bottom 11,
        below 31,
        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,
          57
        },
        conformers {
          {
            x {
              { -3226, 10, -3 },
              { -38157, 10, -4 },
              { -11251, 10, -4 },
              { 27449, 10, -4 },
              { -13547, 10, -4 },
              { -3589, 10, -4 },
              { -22488, 10, -4 },
              { -29506, 10, -4 },
              { 8554, 10, -4 },
              { -5812, 10, -4 },
              { -19258, 10, -4 },
              { 14844, 10, -4 },
              { 7392, 10, -4 },
              { 273, 10, -2 },
              { 15259, 10, -4 },
              { -40748, 10, -4 },
              { -3, 10, -1 },
              { 39183, 10, -4 },
              { -10866, 10, -4 },
              { 10354, 10, -4 },
              { -2901, 10, -4 },
              { 51977, 10, -4 },
              { 36216, 10, -4 },
              { 44186, 10, -4 },
              { -40742, 10, -4 },
              { -53992, 10, -4 },
              { 45401, 10, -4 },
              { -1982, 10, -3 },
              { 833, 10, -4 },
              { -16208, 10, -4 },
              { -3426, 10, -3 },
              { 15966, 10, -4 },
              { 522, 10, -3 },
              { -12876, 10, -4 },
              { -2469, 10, -3 },
              { -37025, 10, -4 },
              { -45475, 10, -4 },
              { -48631, 10, -4 },
              { 2984, 10, -4 },
              { -935, 10, -3 },
              { 3738, 10, -4 },
              { -21067, 10, -4 },
              { 35302, 10, -4 },
              { 16429, 10, -4 },
              { -7104, 10, -4 },
              { 4999, 10, -3 },
              { 60423, 10, -4 },
              { 55162, 10, -4 },
              { 3317, 10, -3 },
              { 45015, 10, -4 },
              { 2806, 10, -3 },
              { 47038, 10, -4 },
              { -60963, 10, -4 },
              { -52897, 10, -4 },
              { -57912, 10, -4 },
              { 49071, 10, -4 },
              { 42805, 10, -4 }
            },
            y {
              { -7687, 10, -4 },
              { -3257, 10, -4 },
              { 26037, 10, -4 },
              { -18697, 10, -4 },
              { 1105, 10, -4 },
              { 13413, 10, -4 },
              { 2695, 10, -4 },
              { 16422, 10, -4 },
              { 13095, 10, -4 },
              { -11967, 10, -4 },
              { 27743, 10, -4 },
              { -42, 10, -3 },
              { -11645, 10, -4 },
              { -5029, 10, -4 },
              { -22968, 10, -4 },
              { 17566, 10, -4 },
              { 37808, 10, -4 },
              { 2086, 10, -4 },
              { -24481, 10, -4 },
              { -35515, 10, -4 },
              { -35995, 10, -4 },
              { -6787, 10, -4 },
              { 8433, 10, -4 },
              { 12784, 10, -4 },
              { -7476, 10, -4 },
              { -13273, 10, -4 },
              { 2601, 10, -3 },
              { 8, 10, -2 },
              { 12473, 10, -4 },
              { 1729, 10, -4 },
              { 17955, 10, -4 },
              { 2058, 10, -3 },
              { 15505, 10, -4 },
              { 28307, 10, -4 },
              { 37273, 10, -4 },
              { 16361, 10, -4 },
              { 27434, 10, -4 },
              { 10178, 10, -4 },
              { 36482, 10, -4 },
              { 46572, 10, -4 },
              { 40139, 10, -4 },
              { -25371, 10, -4 },
              { -24809, 10, -4 },
              { -44467, 10, -4 },
              { -45585, 10, -4 },
              { -14544, 10, -4 },
              { -785, 10, -4 },
              { -11815, 10, -4 },
              { 686, 10, -4 },
              { 13492, 10, -4 },
              { 15735, 10, -4 },
              { 8873, 10, -4 },
              { -5242, 10, -4 },
              { -19976, 10, -4 },
              { -19181, 10, -4 },
              { 32223, 10, -4 },
              { 30948, 10, -4 }
            },
            z {
              { -3251, 10, -4 },
              { -25144, 10, -4 },
              { 1073, 10, -3 },
              { -1107, 10, -4 },
              { 9552, 10, -4 },
              { 10858, 10, -4 },
              { -2915, 10, -4 },
              { -3136, 10, -4 },
              { 736, 10, -4 },
              { 9193, 10, -4 },
              { -144, 10, -3 },
              { 511, 10, -4 },
              { 46, 10, -2 },
              { -3056, 10, -4 },
              { 3695, 10, -4 },
              { 7284, 10, -4 },
              { 13287, 10, -4 },
              { -8116, 10, -4 },
              { 1291, 10, -3 },
              { 7328, 10, -4 },
              { 11977, 10, -4 },
              { -10566, 10, -4 },
              { -22175, 10, -4 },
              { 1966, 10, -4 },
              { -13953, 10, -4 },
              { -10023, 10, -4 },
              { 255, 10, -4 },
              { 18567, 10, -4 },
              { 20903, 10, -4 },
              { -11886, 10, -4 },
              { -129, 10, -2 },
              { 3684, 10, -4 },
              { -9414, 10, -4 },
              { -10341, 10, -4 },
              { -975, 10, -4 },
              { 17503, 10, -4 },
              { 6674, 10, -4 },
              { 5731, 10, -4 },
              { 22368, 10, -4 },
              { 15008, 10, -4 },
              { 4972, 10, -4 },
              { 16556, 10, -4 },
              { -2852, 10, -4 },
              { 6653, 10, -4 },
              { 1493, 10, -3 },
              { -18058, 10, -4 },
              { -14168, 10, -4 },
              { -1351, 10, -4 },
              { -2932, 10, -3 },
              { -26317, 10, -4 },
              { -21666, 10, -4 },
              { 1174, 10, -3 },
              { -7553, 10, -4 },
              { -1448, 10, -4 },
              { -1835, 10, -3 },
              { 8358, 10, -4 },
              { -9027, 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 "0002A73600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 724311, 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 { 5102, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10693767 8 17987221391327137207",
                  "108634 29 18340493382409680412",
                  "11135609 187 18335696204361672253",
                  "11370993 70 18261108595381104572",
                  "11578080 2 17610054942751594796",
                  "12035758 1 18049162464681772507",
                  "121448 382 18412266116704469560",
                  "12173636 292 18261967270664876845",
                  "12293681 160 18410848876175425489",
                  "12403260 363 18411416177521619608",
                  "12553582 1 18200858639872045919",
                  "13140716 1 18263653861477591810",
                  "13149001 5 18122903402373828695",
                  "13911987 19 18189065337548476006",
                  "14787075 74 18342453789534522864",
                  "14790565 3 18338529564306397305",
                  "14931854 50 18409442579550547855",
                  "15420108 30 16899333439939459192",
                  "17349148 13 18334009454855752616",
                  "173720 79 17459451407494636954",
                  "17492 54 18114178670243793519",
                  "17980427 23 17976514158170021282",
                  "1813 80 13038905538627789352",
                  "19319366 153 18264209111092896579",
                  "20642791 105 17825662532986449242",
                  "20715895 44 18114452470056268460",
                  "20775438 99 17336157825896932871",
                  "21033648 29 12468643862714994876",
                  "21049683 271 16603250944189727354",
                  "21634736 98 17906172854121595091",
                  "22182313 1 17832704943421446339",
                  "22393880 68 18340204073069997100",
                  "22907989 373 18049195364326444788",
                  "23402539 116 18412829058052034452",
                  "23419403 2 17342379923442987082",
                  "23558518 356 18124323709493496842",
                  "23559900 14 18338807822895252740",
                  "2748010 2 17834399303497839202",
                  "2838139 119 15719933818287625039",
                  "350125 39 18190483583564103986",
                  "352729 6 18262534666447747146",
                  "4409770 3 18117851107995740674",
                  "474 4 17969800591583301308",
                  "484989 97 17972325276555844971",
                  "84936 182 18194404381857045608",
                  "9709674 26 18342189838641500158",
                  "9981440 41 18334573551502412010"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53395, 10, -2 },
                  { 9, 10, 0 },
                  { 413, 10, -2 },
                  { 155, 10, -2 },
                  { 134, 10, -2 },
                  { 4, 10, -1 },
                  { 72, 10, -2 },
                  { -181, 10, -2 },
                  { 533, 10, -2 },
                  { -9, 10, -2 },
                  { -219, 10, -2 },
                  { -66, 10, -2 },
                  { 1, 10, -2 },
                  { -76, 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 { 115238, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 294, 10, 0 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1,
              10,
              18,
              7,
              19,
              5,
              12,
              17,
              11,
              8,
              15,
              4,
              9,
              16,
              2,
              14,
              6,
              3,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.43",
          "10 -0.14",
          "11 0.27",
          "12 -0.18",
          "14 -0.33",
          "15 -0.15",
          "17 0.27",
          "18 0.32",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "24 -0.29",
          "25 0.66",
          "26 0.06",
          "27 -0.3",
          "3 -0.81",
          "4 0.03",
          "42 0.15",
          "43 0.27",
          "44 0.15",
          "45 0.15",
          "5 0.14",
          "52 0.15",
          "56 0.15",
          "57 0.15",
          "6 0.27",
          "7 0.28",
          "9 0.18"
        }
      },
      {
        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 { 5, 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 {
          "10",
          "1 2 acceptor",
          "1 27 hydrophobe",
          "1 3 cation",
          "1 4 cation",
          "1 4 donor",
          "3 18 22 23 hydrophobe",
          "5 4 12 13 14 15 rings",
          "6 10 13 15 19 20 21 rings",
          "6 3 5 6 7 8 11 rings",
          "6 5 6 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 4,
      atom-chiral-def 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}