PC-Compounds ::= {
  {
    id {
      id cid 5287986
    },
    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
      },
      element {
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        16,
        18,
        24,
        61,
        12,
        16,
        39,
        10,
        22,
        40,
        18,
        19,
        44,
        11,
        51,
        52,
        17,
        22,
        22,
        57,
        58,
        11,
        14,
        31,
        16,
        32,
        13,
        18,
        33,
        15,
        34,
        35,
        17,
        36,
        37,
        20,
        21,
        38,
        41,
        42,
        23,
        24,
        43,
        45,
        46,
        47,
        48,
        49,
        50,
        25,
        53,
        54,
        55,
        56,
        26,
        27,
        28,
        59,
        29,
        60,
        30,
        62,
        30,
        63,
        64
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 11,
        bottom 14,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 7,
        top 10,
        bottom 16,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 4,
        top 13,
        bottom 18,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 6,
        top 23,
        bottom 24,
        below 43,
        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
        },
        conformers {
          {
            x {
              { -4144, 10, -4 },
              { 11752, 10, -4 },
              { 56191, 10, -4 },
              { 57, 10, -3 },
              { -44559, 10, -4 },
              { 28668, 10, -4 },
              { -27599, 10, -4 },
              { -49055, 10, -4 },
              { -65447, 10, -4 },
              { -30617, 10, -4 },
              { -22525, 10, -4 },
              { 14878, 10, -4 },
              { 22173, 10, -4 },
              { -25663, 10, -4 },
              { 19238, 10, -4 },
              { -7896, 10, -4 },
              { -35164, 10, -4 },
              { 18134, 10, -4 },
              { 33435, 10, -4 },
              { 26336, 10, -4 },
              { 23429, 10, -4 },
              { -52671, 10, -4 },
              { 32224, 10, -4 },
              { 47946, 10, -4 },
              { 18103, 10, -4 },
              { 13608, 10, -4 },
              { 9555, 10, -4 },
              { 567, 10, -4 },
              { -3487, 10, -4 },
              { -798, 10, -3 },
              { -29971, 10, -4 },
              { -23466, 10, -4 },
              { 1796, 10, -3 },
              { 19433, 10, -4 },
              { 3299, 10, -3 },
              { -25235, 10, -4 },
              { -15569, 10, -4 },
              { 8462, 10, -4 },
              { -3443, 10, -4 },
              { -4874, 10, -3 },
              { -31888, 10, -4 },
              { -34866, 10, -4 },
              { 27474, 10, -4 },
              { 33404, 10, -4 },
              { 23288, 10, -4 },
              { 23872, 10, -4 },
              { 37212, 10, -4 },
              { 1719, 10, -3 },
              { 22331, 10, -4 },
              { 33889, 10, -4 },
              { -37071, 10, -4 },
              { -22015, 10, -4 },
              { 38575, 10, -4 },
              { 35983, 10, -4 },
              { 48922, 10, -4 },
              { 51547, 10, -4 },
              { -68238, 10, -4 },
              { -72472, 10, -4 },
              { 20161, 10, -4 },
              { 12956, 10, -4 },
              { 65294, 10, -4 },
              { -2938, 10, -4 },
              { -1015, 10, -3 },
              { -18141, 10, -4 }
            },
            y {
              { -7001, 10, -4 },
              { -1711, 10, -4 },
              { 9564, 10, -4 },
              { -19893, 10, -4 },
              { -7995, 10, -4 },
              { 1461, 10, -4 },
              { -24816, 10, -4 },
              { 10326, 10, -4 },
              { -5315, 10, -4 },
              { -4714, 10, -4 },
              { -17438, 10, -4 },
              { -18307, 10, -4 },
              { -30223, 10, -4 },
              { 315, 10, -3 },
              { -43853, 10, -4 },
              { -14034, 10, -4 },
              { 14765, 10, -4 },
              { -5485, 10, -4 },
              { 1418, 10, -3 },
              { -55401, 10, -4 },
              { -43474, 10, -4 },
              { -356, 10, -4 },
              { 25038, 10, -4 },
              { 12808, 10, -4 },
              { 30107, 10, -4 },
              { 40959, 10, -4 },
              { 23934, 10, -4 },
              { 4564, 10, -3 },
              { 28615, 10, -4 },
              { 39468, 10, -4 },
              { 174, 10, -3 },
              { -23941, 10, -4 },
              { -17019, 10, -4 },
              { -30868, 10, -4 },
              { -28325, 10, -4 },
              { -3349, 10, -4 },
              { 7065, 10, -4 },
              { -45851, 10, -4 },
              { -24951, 10, -4 },
              { -15431, 10, -4 },
              { 19935, 10, -4 },
              { 22076, 10, -4 },
              { 17051, 10, -4 },
              { -2511, 10, -4 },
              { -55934, 10, -4 },
              { -64982, 10, -4 },
              { -54153, 10, -4 },
              { -36618, 10, -4 },
              { -5337, 10, -3 },
              { -40421, 10, -4 },
              { -28086, 10, -4 },
              { -3324, 10, -3 },
              { 33619, 10, -4 },
              { 21408, 10, -4 },
              { 4831, 10, -4 },
              { 22172, 10, -4 },
              { -13678, 10, -4 },
              { -737, 10, -4 },
              { 45835, 10, -4 },
              { 155, 10, -2 },
              { 8787, 10, -4 },
              { 5408, 10, -3 },
              { 23799, 10, -4 },
              { 43098, 10, -4 }
            },
            z {
              { 1774, 10, -3 },
              { -18075, 10, -4 },
              { -927, 10, -4 },
              { -971, 10, -4 },
              { 1511, 10, -4 },
              { -2485, 10, -4 },
              { 17372, 10, -4 },
              { -13152, 10, -4 },
              { -7517, 10, -4 },
              { 3741, 10, -4 },
              { 5831, 10, -4 },
              { -673, 10, -4 },
              { -7006, 10, -4 },
              { -8397, 10, -4 },
              { -412, 10, -4 },
              { 8382, 10, -4 },
              { -112, 10, -2 },
              { -827, 10, -3 },
              { -7423, 10, -4 },
              { -7494, 10, -4 },
              { 1431, 10, -3 },
              { -6659, 10, -4 },
              { 3387, 10, -4 },
              { -12065, 10, -4 },
              { 5133, 10, -4 },
              { -2392, 10, -4 },
              { 14266, 10, -4 },
              { -78, 10, -3 },
              { 15875, 10, -4 },
              { 8351, 10, -4 },
              { 12606, 10, -4 },
              { -2952, 10, -4 },
              { 9761, 10, -4 },
              { -17628, 10, -4 },
              { -6838, 10, -4 },
              { -17238, 10, -4 },
              { -6736, 10, -4 },
              { -882, 10, -4 },
              { -8813, 10, -4 },
              { 7, 10, -1 },
              { -20285, 10, -4 },
              { -3039, 10, -4 },
              { -16172, 10, -4 },
              { 5576, 10, -4 },
              { -17998, 10, -4 },
              { -2799, 10, -4 },
              { -7184, 10, -4 },
              { 20119, 10, -4 },
              { 18885, 10, -4 },
              { 15418, 10, -4 },
              { 1557, 10, -3 },
              { 18739, 10, -4 },
              { 797, 10, -4 },
              { 13048, 10, -4 },
              { -19507, 10, -4 },
              { -16452, 10, -4 },
              { -2506, 10, -4 },
              { -13223, 10, -4 },
              { -9559, 10, -4 },
              { 20211, 10, -4 },
              { -4256, 10, -4 },
              { -6647, 10, -4 },
              { 22973, 10, -4 },
              { 9592, 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 "0050B03200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 61701, 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 { 71106, 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 {
                  "11014199 57 17907576926270048519",
                  "12596602 18 14707491459711221861",
                  "12769317 202 18410289250532095599",
                  "12788726 201 17905613198445207910",
                  "13402501 40 18337106886269719357",
                  "13636023 20 18201432584308755318",
                  "13911987 19 18265634232522938772",
                  "140371 6 18192712242026004738",
                  "14114211 80 17833861595489826421",
                  "14466204 15 18337386145253749584",
                  "17357779 13 18059591208165738364",
                  "20764821 26 18194690486629471173",
                  "21033648 29 18122623018488025696",
                  "21968339 14 18264749048321538823",
                  "23559900 14 18337104696200096365",
                  "238 59 17838876480835006061",
                  "3298306 158 18337669831685092783",
                  "3524813 1 18262797487970008813",
                  "508706 21 17977660136747791749",
                  "7471813 234 18125711288577883926"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56989, 10, -2 },
                  { 93, 10, -1 },
                  { 728, 10, -2 },
                  { 145, 10, -2 },
                  { 1011, 10, -2 },
                  { 212, 10, -2 },
                  { 26, 10, -2 },
                  { 219, 10, -2 },
                  { -391, 10, -2 },
                  { -751, 10, -2 },
                  { 137, 10, -2 },
                  { 23, 10, -2 },
                  { 1, 10, -1 },
                  { 2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1159938, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3277, 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,
              72,
              44,
              61,
              56,
              54,
              75,
              63,
              112,
              17,
              101,
              116,
              131,
              31,
              95,
              87,
              67,
              68,
              85,
              134,
              57,
              127,
              14,
              130,
              25,
              6,
              18,
              105,
              118,
              102,
              91,
              103,
              119,
              12,
              84,
              123,
              73,
              22,
              41,
              94,
              121,
              99,
              93,
              106,
              42,
              120,
              35,
              74,
              69,
              128,
              114,
              113,
              109,
              11,
              2,
              77,
              19,
              66,
              98,
              117,
              82,
              132,
              27,
              53,
              64,
              51,
              115,
              79,
              76,
              28,
              45,
              21,
              71,
              62,
              100,
              38,
              39,
              32,
              3,
              83,
              65,
              129,
              37,
              96,
              23,
              26,
              111,
              122,
              58,
              104,
              4,
              86,
              59,
              81,
              133,
              48,
              97,
              49,
              43,
              36,
              40,
              110,
              10,
              88,
              16,
              33,
              52,
              9,
              34,
              29,
              50,
              78,
              55,
              47,
              8,
              124,
              108,
              90,
              92,
              126,
              13,
              89,
              5,
              24,
              125,
              107,
              7,
              80,
              70,
              20,
              46,
              60,
              15,
              30
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.57",
          "10 0.37",
          "11 0.33",
          "12 0.36",
          "16 0.57",
          "17 0.25",
          "18 0.57",
          "19 0.3",
          "2 -0.57",
          "22 0.55",
          "23 0.14",
          "24 0.28",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "39 0.37",
          "4 -0.73",
          "40 0.4",
          "44 0.37",
          "5 -0.82",
          "51 0.36",
          "52 0.36",
          "57 0.4",
          "58 0.4",
          "59 0.15",
          "6 -0.73",
          "60 0.15",
          "61 0.4",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.99",
          "8 -0.7",
          "9 -0.85"
        }
      },
      {
        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 { 128, 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 {
          "14",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "1 7 cation",
          "1 7 donor",
          "1 9 donor",
          "3 15 20 21 hydrophobe",
          "4 5 8 9 22 cation",
          "6 25 26 27 28 29 30 rings",
          "6 5 8 10 14 17 22 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}