PC-Compounds ::= {
  {
    id {
      id cid 5999
    },
    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,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        37,
        37,
        39,
        39,
        39
      },
      aid2 {
        21,
        23,
        23,
        27,
        20,
        30,
        30,
        34,
        22,
        59,
        25,
        60,
        26,
        62,
        28,
        63,
        32,
        66,
        33,
        67,
        36,
        37,
        71,
        24,
        38,
        29,
        40,
        31,
        39,
        61,
        38,
        72,
        73,
        38,
        74,
        75,
        40,
        76,
        77,
        40,
        78,
        79,
        22,
        23,
        41,
        24,
        25,
        42,
        27,
        36,
        43,
        26,
        44,
        28,
        45,
        29,
        46,
        35,
        47,
        29,
        48,
        49,
        31,
        50,
        32,
        51,
        33,
        52,
        34,
        53,
        37,
        54,
        55,
        56,
        57,
        58,
        64,
        65,
        68,
        69,
        70
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
        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 20,
        above 3,
        top 22,
        bottom 23,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 1,
        top 25,
        bottom 24,
        below 42,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 5,
        top 27,
        bottom 20,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 1,
        top 2,
        bottom 20,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 13,
        top 26,
        bottom 21,
        below 44,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 6,
        top 21,
        bottom 28,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 7,
        top 24,
        bottom 29,
        below 46,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 2,
        top 22,
        bottom 35,
        below 47,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 8,
        top 29,
        bottom 25,
        below 48,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 14,
        top 28,
        bottom 26,
        below 49,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 3,
        top 4,
        bottom 31,
        below 50,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 15,
        top 30,
        bottom 32,
        below 51,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 32,
        above 9,
        top 33,
        bottom 31,
        below 52,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 33,
        above 10,
        top 32,
        bottom 34,
        below 53,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 34,
        above 4,
        top 33,
        bottom 37,
        below 54,
        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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79
        },
        conformers {
          {
            x {
              { 265, 10, -3 },
              { -2031, 10, -4 },
              { -27751, 10, -4 },
              { -32088, 10, -4 },
              { -29978, 10, -4 },
              { 11791, 10, -4 },
              { 48176, 10, -4 },
              { 3789, 10, -3 },
              { -45112, 10, -4 },
              { -20421, 10, -4 },
              { -48322, 10, -4 },
              { -11264, 10, -4 },
              { 2184, 10, -3 },
              { 57598, 10, -4 },
              { -51584, 10, -4 },
              { 28786, 10, -4 },
              { 20821, 10, -4 },
              { 61895, 10, -4 },
              { 77789, 10, -4 },
              { -2031, 10, -3 },
              { 15921, 10, -4 },
              { -2575, 10, -3 },
              { -6283, 10, -4 },
              { 25319, 10, -4 },
              { 20027, 10, -4 },
              { 40012, 10, -4 },
              { -13353, 10, -4 },
              { 34685, 10, -4 },
              { 44051, 10, -4 },
              { -37733, 10, -4 },
              { -45726, 10, -4 },
              { -36895, 10, -4 },
              { -29924, 10, -4 },
              { -22955, 10, -4 },
              { -12891, 10, -4 },
              { -371, 10, -2 },
              { -17411, 10, -4 },
              { 23815, 10, -4 },
              { -63199, 10, -4 },
              { 65017, 10, -4 },
              { -19356, 10, -4 },
              { 16301, 10, -4 },
              { -6553, 10, -4 },
              { 23615, 10, -4 },
              { 17945, 10, -4 },
              { 42054, 10, -4 },
              { -12096, 10, -4 },
              { 36134, 10, -4 },
              { 43885, 10, -4 },
              { -44539, 10, -4 },
              { -53748, 10, -4 },
              { -29503, 10, -4 },
              { -37263, 10, -4 },
              { -14546, 10, -4 },
              { -12562, 10, -4 },
              { -3755, 10, -4 },
              { -21506, 10, -4 },
              { -34926, 10, -4 },
              { -36571, 10, -4 },
              { 13342, 10, -4 },
              { -54556, 10, -4 },
              { 4741, 10, -3 },
              { 35506, 10, -4 },
              { -9994, 10, -4 },
              { -25461, 10, -4 },
              { -51743, 10, -4 },
              { -13661, 10, -4 },
              { -60571, 10, -4 },
              { -67787, 10, -4 },
              { -7081, 10, -3 },
              { -7819, 10, -4 },
              { 31591, 10, -4 },
              { 29852, 10, -4 },
              { 1704, 10, -3 },
              { 22269, 10, -4 },
              { 68698, 10, -4 },
              { 52945, 10, -4 },
              { 8382, 10, -3 },
              { 8154, 10, -3 }
            },
            y {
              { 2375, 10, -4 },
              { 23563, 10, -4 },
              { -1075, 10, -4 },
              { -6856, 10, -4 },
              { 21671, 10, -4 },
              { -16228, 10, -4 },
              { 12197, 10, -4 },
              { -2647, 10, -3 },
              { -40721, 10, -4 },
              { -41431, 10, -4 },
              { 30793, 10, -4 },
              { -636, 10, -3 },
              { 23179, 10, -4 },
              { -5916, 10, -4 },
              { -14527, 10, -4 },
              { 22678, 10, -4 },
              { 41841, 10, -4 },
              { -27812, 10, -4 },
              { -16694, 10, -4 },
              { 10302, 10, -4 },
              { 2651, 10, -4 },
              { 23278, 10, -4 },
              { 9916, 10, -4 },
              { 8914, 10, -4 },
              { -11638, 10, -4 },
              { 7975, 10, -4 },
              { 32194, 10, -4 },
              { -12601, 10, -4 },
              { -6335, 10, -4 },
              { -4452, 10, -4 },
              { -16735, 10, -4 },
              { -29261, 10, -4 },
              { -30868, 10, -4 },
              { -17878, 10, -4 },
              { 43707, 10, -4 },
              { 28901, 10, -4 },
              { -18713, 10, -4 },
              { 28569, 10, -4 },
              { -583, 10, -3 },
              { -16306, 10, -4 },
              { 10995, 10, -4 },
              { 8619, 10, -4 },
              { 5427, 10, -4 },
              { 3574, 10, -4 },
              { -18374, 10, -4 },
              { 14779, 10, -4 },
              { 36194, 10, -4 },
              { -8049, 10, -4 },
              { -12155, 10, -4 },
              { 4012, 10, -4 },
              { -18612, 10, -4 },
              { -28928, 10, -4 },
              { -33898, 10, -4 },
              { -15715, 10, -4 },
              { 40087, 10, -4 },
              { 49569, 10, -4 },
              { 50341, 10, -4 },
              { 3119, 10, -3 },
              { 14523, 10, -4 },
              { -10423, 10, -4 },
              { -23482, 10, -4 },
              { 5596, 10, -4 },
              { -30973, 10, -4 },
              { -26704, 10, -4 },
              { -20387, 10, -4 },
              { -41173, 10, -4 },
              { -38702, 10, -4 },
              { 4319, 10, -4 },
              { -4974, 10, -4 },
              { -9836, 10, -4 },
              { -7106, 10, -4 },
              { 1297, 10, -3 },
              { 28082, 10, -4 },
              { 4753, 10, -3 },
              { 46322, 10, -4 },
              { -35293, 10, -4 },
              { -29457, 10, -4 },
              { -24724, 10, -4 },
              { -8927, 10, -4 }
            },
            z {
              { 202, 10, -4 },
              { 9647, 10, -4 },
              { 6342, 10, -4 },
              { -1619, 10, -3 },
              { 21493, 10, -4 },
              { 19902, 10, -4 },
              { -11543, 10, -4 },
              { 14748, 10, -4 },
              { 3612, 10, -4 },
              { -11097, 10, -4 },
              { 4647, 10, -4 },
              { -33836, 10, -4 },
              { -6039, 10, -4 },
              { 8819, 10, -4 },
              { 14483, 10, -4 },
              { -29029, 10, -4 },
              { -19604, 10, -4 },
              { -74, 10, -4 },
              { 11896, 10, -4 },
              { 2396, 10, -4 },
              { 5531, 10, -4 },
              { 8087, 10, -4 },
              { 8266, 10, -4 },
              { -4783, 10, -4 },
              { 9134, 10, -4 },
              { -588, 10, -4 },
              { 7259, 10, -4 },
              { 13369, 10, -4 },
              { 3029, 10, -4 },
              { -3264, 10, -4 },
              { 1257, 10, -4 },
              { 1307, 10, -4 },
              { -1225, 10, -3 },
              { -16475, 10, -4 },
              { 17177, 10, -4 },
              { 71, 10, -4 },
              { -30671, 10, -4 },
              { -17616, 10, -4 },
              { 13567, 10, -4 },
              { 6819, 10, -4 },
              { -8524, 10, -4 },
              { 14766, 10, -4 },
              { 18283, 10, -4 },
              { -14213, 10, -4 },
              { 732, 10, -4 },
              { 7775, 10, -4 },
              { -2886, 10, -4 },
              { 23241, 10, -4 },
              { -6266, 10, -4 },
              { -4493, 10, -4 },
              { -6032, 10, -4 },
              { 9404, 10, -4 },
              { -19817, 10, -4 },
              { -9779, 10, -4 },
              { 27509, 10, -4 },
              { 15699, 10, -4 },
              { 15989, 10, -4 },
              { -10507, 10, -4 },
              { 21698, 10, -4 },
              { 27547, 10, -4 },
              { 18364, 10, -4 },
              { -18638, 10, -4 },
              { 6469, 10, -4 },
              { -31598, 10, -4 },
              { -37904, 10, -4 },
              { -3485, 10, -4 },
              { -4659, 10, -4 },
              { 10465, 10, -4 },
              { 23473, 10, -4 },
              { 6788, 10, -4 },
              { -42898, 10, -4 },
              { -29565, 10, -4 },
              { -3755, 10, -3 },
              { -12107, 10, -4 },
              { -28585, 10, -4 },
              { -917, 10, -4 },
              { -4499, 10, -4 },
              { 10483, 10, -4 },
              { 17231, 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 "0000176F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1238131, 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 { 152516, 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 {
                  "10622 236 18333728018465110848",
                  "10940486 97 18337111172704674260",
                  "12166972 35 17676490566458942908",
                  "12422481 6 17489040317491230807",
                  "12553582 1 18200305649757600379",
                  "12633046 712 18049711117164416527",
                  "12788726 201 18340780324236199977",
                  "13009979 54 18411417332546120616",
                  "13726171 33 17627261127274362393",
                  "14068700 675 18408319999742887560",
                  "14279260 333 18262794065430207138",
                  "14705955 166 16486980544521097131",
                  "14844126 61 18343015567251731011",
                  "14856354 85 18270961349059020102",
                  "15297060 5 17915736475527886585",
                  "15320294 125 18410855438954460671",
                  "15406563 5 18261112963510901541",
                  "15439362 3 17333652674599538537",
                  "15484559 13 14505069844693444876",
                  "15968369 26 17543607082728853017",
                  "19319366 153 18047194330235803143",
                  "20511986 3 18263914463267334048",
                  "21033648 29 15984563190503395667",
                  "23598288 3 18343297080967536613",
                  "24893989 43 16475164440819111359",
                  "249057 3 18188487974186462629",
                  "463206 1 18267024049279447043",
                  "5080951 261 17978197532500571450",
                  "57527293 21 17059764637505654144",
                  "86090 222 16461913161098511883"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 71788, 10, -2 },
                  { 1371, 10, -2 },
                  { 536, 10, -2 },
                  { 231, 10, -2 },
                  { 1495, 10, -2 },
                  { 182, 10, -2 },
                  { -191, 10, -2 },
                  { -959, 10, -2 },
                  { 491, 10, -2 },
                  { -36, 10, -1 },
                  { -36, 10, -2 },
                  { -8, 10, -2 },
                  { 17, 10, -2 },
                  { -4, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1492002, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4006, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              3,
              13,
              23,
              17,
              25,
              7,
              32,
              30,
              27,
              21,
              28,
              24,
              16,
              14,
              26,
              19,
              6,
              18,
              15,
              2,
              11,
              9,
              22,
              5,
              31,
              29,
              20,
              8,
              4,
              12,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "56",
          "1 -0.56",
          "10 -0.68",
          "11 -0.57",
          "12 -0.68",
          "13 -0.7",
          "14 -0.7",
          "15 -0.9",
          "16 -0.85",
          "17 -0.85",
          "18 -0.85",
          "19 -0.85",
          "2 -0.56",
          "20 0.28",
          "21 0.28",
          "22 0.34",
          "23 0.56",
          "24 0.25",
          "25 0.28",
          "26 0.28",
          "27 0.28",
          "28 0.28",
          "29 0.25",
          "3 -0.56",
          "30 0.56",
          "31 0.27",
          "32 0.28",
          "33 0.28",
          "34 0.28",
          "36 0.45",
          "37 0.28",
          "38 0.55",
          "39 0.27",
          "4 -0.56",
          "40 0.55",
          "5 -0.68",
          "58 0.06",
          "59 0.4",
          "6 -0.68",
          "60 0.4",
          "61 0.36",
          "62 0.4",
          "63 0.4",
          "66 0.4",
          "67 0.4",
          "7 -0.68",
          "71 0.4",
          "72 0.4",
          "73 0.4",
          "74 0.4",
          "75 0.4",
          "76 0.4",
          "77 0.4",
          "78 0.4",
          "79 0.4",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        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 { 124, 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 {
          "30",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 12 acceptor",
          "1 12 donor",
          "1 15 cation",
          "1 15 donor",
          "1 16 donor",
          "1 17 donor",
          "1 18 donor",
          "1 19 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "4 13 16 17 38 cation",
          "4 14 18 19 40 cation",
          "5 2 20 22 23 27 rings",
          "6 21 24 25 26 28 29 rings",
          "6 4 30 31 32 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 15,
      atom-chiral-def 15,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}