PC-Compounds ::= {
  {
    id {
      id cid 54639620
    },
    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 {
        f,
        o,
        o,
        o,
        o,
        n,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        27,
        9,
        11,
        14,
        48,
        16,
        17,
        10,
        17,
        46,
        16,
        18,
        47,
        17,
        20,
        51,
        10,
        14,
        37,
        12,
        38,
        13,
        15,
        39,
        13,
        40,
        41,
        44,
        45,
        16,
        42,
        43,
        19,
        49,
        50,
        21,
        22,
        27,
        28,
        24,
        52,
        25,
        53,
        24,
        25,
        26,
        54,
        55,
        29,
        30,
        31,
        32,
        56,
        34,
        57,
        35,
        58,
        33,
        59,
        33,
        60,
        61,
        36,
        62,
        36,
        63,
        64
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 2,
        top 14,
        bottom 10,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 6,
        top 9,
        bottom 12,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 13,
        bottom 15,
        below 39,
        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 {
              { -53931, 10, -4 },
              { 25643, 10, -4 },
              { 12374, 10, -4 },
              { 48775, 10, -4 },
              { -17211, 10, -4 },
              { -8471, 10, -4 },
              { 49523, 10, -4 },
              { -31168, 10, -4 },
              { 11385, 10, -4 },
              { 5349, 10, -4 },
              { 3165, 10, -3 },
              { 12935, 10, -4 },
              { 24914, 10, -4 },
              { 6502, 10, -4 },
              { 46368, 10, -4 },
              { 48335, 10, -4 },
              { -18948, 10, -4 },
              { 51462, 10, -4 },
              { 3842, 10, -3 },
              { -4404, 10, -3 },
              { 3103, 10, -3 },
              { 33693, 10, -4 },
              { 14183, 10, -4 },
              { 18911, 10, -4 },
              { 21575, 10, -4 },
              { 1617, 10, -4 },
              { -55236, 10, -4 },
              { -45522, 10, -4 },
              { 1399, 10, -4 },
              { -10278, 10, -4 },
              { -67915, 10, -4 },
              { -58203, 10, -4 },
              { -694, 10, -2 },
              { -10715, 10, -4 },
              { -22393, 10, -4 },
              { -22611, 10, -4 },
              { 9008, 10, -4 },
              { 6126, 10, -4 },
              { 30883, 10, -4 },
              { 854, 10, -3 },
              { 29821, 10, -4 },
              { 51803, 10, -4 },
              { 51039, 10, -4 },
              { -4383, 10, -4 },
              { 9591, 10, -4 },
              { -10674, 10, -4 },
              { 49061, 10, -4 },
              { 9152, 10, -4 },
              { 57372, 10, -4 },
              { 57434, 10, -4 },
              { -30884, 10, -4 },
              { 34609, 10, -4 },
              { 39337, 10, -4 },
              { 13271, 10, -4 },
              { 1803, 10, -3 },
              { -37356, 10, -4 },
              { 1058, 10, -3 },
              { -1027, 10, -3 },
              { -76631, 10, -4 },
              { -59369, 10, -4 },
              { -79272, 10, -4 },
              { -10886, 10, -4 },
              { -31656, 10, -4 },
              { -32044, 10, -4 }
            },
            y {
              { -28536, 10, -4 },
              { -31198, 10, -4 },
              { -46728, 10, -4 },
              { -12231, 10, -4 },
              { -4879, 10, -4 },
              { -21699, 10, -4 },
              { -3777, 10, -4 },
              { -18131, 10, -4 },
              { -32503, 10, -4 },
              { -19741, 10, -4 },
              { -30774, 10, -4 },
              { -15506, 10, -4 },
              { -2071, 10, -3 },
              { -34813, 10, -4 },
              { -27369, 10, -4 },
              { -13844, 10, -4 },
              { -13966, 10, -4 },
              { 10118, 10, -4 },
              { 17385, 10, -4 },
              { -12902, 10, -4 },
              { 21005, 10, -4 },
              { 20509, 10, -4 },
              { 30874, 10, -4 },
              { 2775, 10, -3 },
              { 27254, 10, -4 },
              { 37877, 10, -4 },
              { -1833, 10, -3 },
              { -2285, 10, -4 },
              { 51821, 10, -4 },
              { 30688, 10, -4 },
              { -13143, 10, -4 },
              { 2904, 10, -4 },
              { -2526, 10, -4 },
              { 58576, 10, -4 },
              { 37443, 10, -4 },
              { 51387, 10, -4 },
              { -41398, 10, -4 },
              { -11481, 10, -4 },
              { -40736, 10, -4 },
              { -8113, 10, -4 },
              { -17771, 10, -4 },
              { -27771, 10, -4 },
              { -34765, 10, -4 },
              { -35856, 10, -4 },
              { -26614, 10, -4 },
              { -28875, 10, -4 },
              { -6094, 10, -4 },
              { -47984, 10, -4 },
              { 14739, 10, -4 },
              { 10741, 10, -4 },
              { -25853, 10, -4 },
              { 18611, 10, -4 },
              { 1773, 10, -3 },
              { 30492, 10, -4 },
              { 29606, 10, -4 },
              { 246, 10, -3 },
              { 57579, 10, -4 },
              { 19831, 10, -4 },
              { -17372, 10, -4 },
              { 11177, 10, -4 },
              { 1514, 10, -4 },
              { 69433, 10, -4 },
              { 31842, 10, -4 },
              { 56645, 10, -4 }
            },
            z {
              { -17242, 10, -4 },
              { 5594, 10, -4 },
              { 24215, 10, -4 },
              { 13265, 10, -4 },
              { 8447, 10, -4 },
              { -4794, 10, -4 },
              { -837, 10, -3 },
              { -4993, 10, -4 },
              { 5042, 10, -4 },
              { -1111, 10, -4 },
              { -7434, 10, -4 },
              { -13371, 10, -4 },
              { -16349, 10, -4 },
              { 19308, 10, -4 },
              { -5448, 10, -4 },
              { 1099, 10, -4 },
              { 361, 10, -4 },
              { -4913, 10, -4 },
              { -3317, 10, -4 },
              { -2342, 10, -4 },
              { -14581, 10, -4 },
              { 9428, 10, -4 },
              { -35, 10, -3 },
              { -13097, 10, -4 },
              { 10911, 10, -4 },
              { 1188, 10, -4 },
              { -8644, 10, -4 },
              { 6582, 10, -4 },
              { 1503, 10, -4 },
              { 2354, 10, -4 },
              { -6022, 10, -4 },
              { 9204, 10, -4 },
              { 2903, 10, -4 },
              { 2985, 10, -4 },
              { 3836, 10, -4 },
              { 4151, 10, -4 },
              { -965, 10, -4 },
              { 6069, 10, -4 },
              { -11957, 10, -4 },
              { -20008, 10, -4 },
              { -25581, 10, -4 },
              { -14967, 10, -4 },
              { 1179, 10, -4 },
              { 19684, 10, -4 },
              { 25878, 10, -4 },
              { -11637, 10, -4 },
              { -18247, 10, -4 },
              { 33303, 10, -4 },
              { -12903, 10, -4 },
              { 4259, 10, -4 },
              { -11604, 10, -4 },
              { -2456, 10, -3 },
              { 18289, 10, -4 },
              { -21981, 10, -4 },
              { 2092, 10, -3 },
              { 11836, 10, -4 },
              { 607, 10, -4 },
              { 208, 10, -3 },
              { -1093, 10, -3 },
              { 16146, 10, -4 },
              { 4943, 10, -4 },
              { 323, 10, -3 },
              { 4733, 10, -4 },
              { 5302, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0341BC0400000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 87377, 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 { 60955, 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 {
                  "10439779 11 17763448914012515328",
                  "10675989 125 18265900331596207820",
                  "12156800 1 18048571761129576496",
                  "12788726 201 18337121133187501364",
                  "13347071 3 18269558243509771109",
                  "1361 2 18196650924388219217",
                  "14040222 75 18052556644825460852",
                  "14394314 77 18341338872297451937",
                  "14681490 219 18411139134323495381",
                  "14725015 67 18411410705648758914",
                  "15320467 1 18268149936481027837",
                  "15351339 4 18335132090281832961",
                  "15400415 2 17331678459161133577",
                  "15420108 30 17770531667361264969",
                  "15483637 11 18122629353295911293",
                  "15781502 589 17979634538152672199",
                  "15927050 60 18050860922605962044",
                  "15968369 153 18058150765901562612",
                  "20764821 26 18337122158872711156",
                  "21344244 78 18044630067605462410",
                  "24771293 8 18201708609272491882",
                  "463206 1 18338238292134179111",
                  "50080093 196 18336836273349229339",
                  "513532 50 17988373675507579924",
                  "57527573 199 18051686939875871560",
                  "653340 110 18268993081542476096"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69517, 10, -2 },
                  { 131, 10, -1 },
                  { 824, 10, -2 },
                  { 141, 10, -2 },
                  { 1772, 10, -2 },
                  { 943, 10, -2 },
                  { -23, 10, -2 },
                  { -879, 10, -2 },
                  { 196, 10, -2 },
                  { -63, 10, -2 },
                  { -18, 10, -1 },
                  { -55, 10, -2 },
                  { -126, 10, -2 },
                  { -169, 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 { 1493533, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3819, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              80,
              20,
              49,
              64,
              21,
              10,
              12,
              42,
              103,
              95,
              82,
              90,
              97,
              1,
              36,
              45,
              47,
              67,
              8,
              124,
              126,
              28,
              19,
              58,
              30,
              31,
              39,
              26,
              73,
              94,
              121,
              77,
              92,
              68,
              91,
              107,
              108,
              46,
              38,
              29,
              5,
              102,
              114,
              113,
              34,
              117,
              127,
              89,
              101,
              59,
              118,
              62,
              79,
              100,
              78,
              51,
              44,
              86,
              55,
              13,
              41,
              99,
              32,
              17,
              96,
              93,
              37,
              18,
              112,
              120,
              105,
              9,
              119,
              85,
              53,
              60,
              56,
              11,
              74,
              71,
              7,
              115,
              22,
              3,
              69,
              63,
              123,
              88,
              33,
              72,
              16,
              27,
              110,
              109,
              48,
              84,
              116,
              70,
              81,
              25,
              35,
              14,
              52,
              76,
              104,
              75,
              61,
              125,
              87,
              83,
              24,
              4,
              57,
              66,
              15,
              54,
              111,
              40,
              106,
              65,
              50,
              122,
              23,
              43,
              98,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "53",
          "1 -0.19",
          "10 0.44",
          "11 0.42",
          "12 -0.29",
          "13 -0.29",
          "14 0.28",
          "15 0.06",
          "16 0.57",
          "17 0.69",
          "18 0.44",
          "19 -0.14",
          "2 -0.56",
          "20 0.12",
          "21 -0.15",
          "22 -0.15",
          "24 -0.15",
          "25 -0.15",
          "27 0.19",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "46 0.37",
          "47 0.37",
          "48 0.4",
          "5 -0.57",
          "51 0.37",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.73",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.73",
          "8 -0.55",
          "9 0.28"
        }
      },
      {
        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 { 118, 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 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "6 19 21 22 23 24 25 rings",
          "6 2 9 10 11 12 13 rings",
          "6 20 27 28 31 32 33 rings",
          "6 26 29 30 34 35 36 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}