PC-Compounds ::= {
  {
    id {
      id cid 54644180
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        11,
        13,
        16,
        48,
        18,
        23,
        33,
        10,
        18,
        45,
        8,
        17,
        19,
        18,
        21,
        50,
        9,
        20,
        12,
        13,
        34,
        14,
        15,
        35,
        14,
        36,
        37,
        16,
        38,
        39,
        40,
        17,
        41,
        42,
        43,
        44,
        46,
        47,
        20,
        49,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        51,
        30,
        52,
        31,
        53,
        29,
        54,
        29,
        55,
        56,
        32,
        57,
        32,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 13,
        bottom 12,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 15,
        bottom 14,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 16,
        bottom 10,
        below 38,
        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,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { 1814, 10, -4 },
              { -969, 10, -4 },
              { 51189, 10, -4 },
              { 53274, 10, -4 },
              { 30773, 10, -4 },
              { -38143, 10, -4 },
              { 48152, 10, -4 },
              { -37183, 10, -4 },
              { -48966, 10, -4 },
              { 23818, 10, -4 },
              { -4412, 10, -4 },
              { 17831, 10, -4 },
              { 13109, 10, -4 },
              { 5568, 10, -4 },
              { -1609, 10, -3 },
              { 8756, 10, -4 },
              { -26363, 10, -4 },
              { 44192, 10, -4 },
              { -50534, 10, -4 },
              { -57256, 10, -4 },
              { 60878, 10, -4 },
              { -70827, 10, -4 },
              { 63188, 10, -4 },
              { 71165, 10, -4 },
              { -76457, 10, -4 },
              { -78453, 10, -4 },
              { 75788, 10, -4 },
              { 83764, 10, -4 },
              { 86076, 10, -4 },
              { -89715, 10, -4 },
              { -9171, 10, -3 },
              { -97341, 10, -4 },
              { 45084, 10, -4 },
              { 31318, 10, -4 },
              { -8362, 10, -4 },
              { 14894, 10, -4 },
              { 25245, 10, -4 },
              { 17233, 10, -4 },
              { 8809, 10, -4 },
              { 877, 10, -4 },
              { -12445, 10, -4 },
              { -20917, 10, -4 },
              { 17274, 10, -4 },
              { 4332, 10, -4 },
              { 25455, 10, -4 },
              { -22327, 10, -4 },
              { -30515, 10, -4 },
              { -3529, 10, -4 },
              { -53254, 10, -4 },
              { 41116, 10, -4 },
              { 7021, 10, -3 },
              { -70761, 10, -4 },
              { -74283, 10, -4 },
              { 77666, 10, -4 },
              { 91785, 10, -4 },
              { 95886, 10, -4 },
              { -94095, 10, -4 },
              { -97653, 10, -4 },
              { -107662, 10, -4 },
              { 37415, 10, -4 },
              { 4014, 10, -3 },
              { 51066, 10, -4 }
            },
            y {
              { 17553, 10, -4 },
              { 42309, 10, -4 },
              { 17497, 10, -4 },
              { -29964, 10, -4 },
              { 11161, 10, -4 },
              { 2649, 10, -4 },
              { -3759, 10, -4 },
              { -9486, 10, -4 },
              { -15451, 10, -4 },
              { 23556, 10, -4 },
              { 17875, 10, -4 },
              { 23136, 10, -4 },
              { 26231, 10, -4 },
              { 14079, 10, -4 },
              { 8093, 10, -4 },
              { 40876, 10, -4 },
              { 12053, 10, -4 },
              { 905, 10, -3 },
              { 4789, 10, -4 },
              { -6842, 10, -4 },
              { -9753, 10, -4 },
              { -9642, 10, -4 },
              { -22745, 10, -4 },
              { -2542, 10, -4 },
              { -3885, 10, -4 },
              { -18129, 10, -4 },
              { -28529, 10, -4 },
              { -8324, 10, -4 },
              { -21318, 10, -4 },
              { -6618, 10, -4 },
              { -20861, 10, -4 },
              { -15107, 10, -4 },
              { -3795, 10, -3 },
              { 31554, 10, -4 },
              { 27921, 10, -4 },
              { 33267, 10, -4 },
              { 19716, 10, -4 },
              { 23777, 10, -4 },
              { 3683, 10, -4 },
              { 14743, 10, -4 },
              { -2019, 10, -4 },
              { 7656, 10, -4 },
              { 47343, 10, -4 },
              { 44256, 10, -4 },
              { 3434, 10, -4 },
              { 1169, 10, -3 },
              { 22015, 10, -4 },
              { 51686, 10, -4 },
              { 14014, 10, -4 },
              { -9527, 10, -4 },
              { 7539, 10, -4 },
              { 2683, 10, -4 },
              { -22699, 10, -4 },
              { -38644, 10, -4 },
              { -2722, 10, -4 },
              { -2582, 10, -3 },
              { -2159, 10, -4 },
              { -27465, 10, -4 },
              { -17238, 10, -4 },
              { -42747, 10, -4 },
              { -31782, 10, -4 },
              { -45738, 10, -4 }
            },
            z {
              { -7015, 10, -4 },
              { -19225, 10, -4 },
              { 809, 10, -3 },
              { -10382, 10, -4 },
              { -702, 10, -4 },
              { -515, 10, -3 },
              { -1396, 10, -4 },
              { -10819, 10, -4 },
              { -9389, 10, -4 },
              { 2162, 10, -4 },
              { 5845, 10, -4 },
              { 16239, 10, -4 },
              { -8549, 10, -4 },
              { 16769, 10, -4 },
              { 5527, 10, -4 },
              { -905, 10, -3 },
              { -5067, 10, -4 },
              { 2552, 10, -4 },
              { 55, 10, -4 },
              { -2749, 10, -4 },
              { 82, 10, -4 },
              { 689, 10, -4 },
              { -4432, 10, -4 },
              { 6143, 10, -4 },
              { 12079, 10, -4 },
              { -7332, 10, -4 },
              { -2886, 10, -4 },
              { 769, 10, -3 },
              { 3175, 10, -4 },
              { 15449, 10, -4 },
              { -3964, 10, -4 },
              { 7427, 10, -4 },
              { -1868, 10, -4 },
              { 1807, 10, -4 },
              { 7743, 10, -4 },
              { 19248, 10, -4 },
              { 23558, 10, -4 },
              { -18423, 10, -4 },
              { 15407, 10, -4 },
              { 2665, 10, -3 },
              { 3297, 10, -4 },
              { 15369, 10, -4 },
              { -11393, 10, -4 },
              { 358, 10, -4 },
              { -4593, 10, -4 },
              { -15243, 10, -4 },
              { -3199, 10, -4 },
              { -19456, 10, -4 },
              { 4997, 10, -4 },
              { -5935, 10, -4 },
              { 9905, 10, -4 },
              { 18607, 10, -4 },
              { -16275, 10, -4 },
              { -6385, 10, -4 },
              { 12408, 10, -4 },
              { 4379, 10, -4 },
              { 24331, 10, -4 },
              { -10212, 10, -4 },
              { 10052, 10, -4 },
              { -8011, 10, -4 },
              { 5703, 10, -4 },
              { 2968, 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 "0341CDD400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 881074, 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 { 5588, 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 {
                  "10054150 59 13051916210740569537",
                  "10075450 59 17558844896572740503",
                  "10625338 86 13614522930958402515",
                  "11135609 201 10735880547366737001",
                  "11297010 23 11674876668234237416",
                  "11409948 8 18271792533838569346",
                  "11456790 92 17775293789807218123",
                  "11672396 167 18339920537459095671",
                  "11761917 87 18188223078257898651",
                  "12047536 79 14476138678156238269",
                  "12144603 126 17845938541104454832",
                  "12522641 24 17632291320156655360",
                  "13150687 139 11314307213897696936",
                  "13248334 5 18121499330189647596",
                  "13673619 4 17967809462104476773",
                  "14202775 3 18189619514319587595",
                  "14359421 15 17749102262359494122",
                  "14675020 138 15769505291472862101",
                  "15320294 125 17560798844645498333",
                  "15419008 145 17775011163890295457",
                  "15510800 12 18333456443335621282",
                  "15538507 32 18409448059597475659",
                  "17134984 74 18113614557103776426",
                  "19301679 30 18341615884628750308",
                  "20105231 36 17748829644601989867",
                  "2026 5 18336263448855212754",
                  "20737093 207 16879612806428966522",
                  "20771845 65 18341612646471887936",
                  "21197605 99 18272367535138413334",
                  "21344244 181 18186802504106557466",
                  "21365058 113 17603870035353347477",
                  "22899556 105 17969217837958354306",
                  "25242607 90 18412816997778716114",
                  "255183 451 18260547844040385541",
                  "3918712 181 9511461108635671343",
                  "4258327 124 11530484433013208561",
                  "439807 62 18412263947688020974",
                  "4461854 278 17418372489878506062",
                  "54039377 194 18409730655448535685",
                  "9937071 3 18408041840560200363",
                  "9962374 69 18341887554558835471"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63074, 10, -2 },
                  { 3262, 10, -2 },
                  { 437, 10, -2 },
                  { 126, 10, -2 },
                  { 3317, 10, -2 },
                  { 17, 10, -1 },
                  { -14, 10, -2 },
                  { -3703, 10, -2 },
                  { -582, 10, -2 },
                  { -629, 10, -2 },
                  { 168, 10, -2 },
                  { 86, 10, -2 },
                  { 67, 10, -2 },
                  { 61, 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 { 1340141, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3492, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              149,
              56,
              47,
              140,
              27,
              89,
              65,
              121,
              117,
              84,
              51,
              122,
              146,
              147,
              11,
              82,
              108,
              71,
              74,
              29,
              55,
              31,
              136,
              137,
              127,
              125,
              30,
              69,
              142,
              139,
              15,
              83,
              76,
              63,
              48,
              99,
              111,
              72,
              101,
              96,
              145,
              129,
              54,
              141,
              118,
              80,
              138,
              91,
              67,
              53,
              144,
              131,
              58,
              124,
              18,
              61,
              45,
              103,
              81,
              119,
              133,
              86,
              75,
              143,
              14,
              102,
              49,
              41,
              34,
              95,
              134,
              26,
              148,
              79,
              109,
              62,
              120,
              25,
              57,
              88,
              70,
              59,
              28,
              40,
              46,
              150,
              66,
              16,
              24,
              112,
              35,
              132,
              128,
              90,
              4,
              78,
              43,
              19,
              115,
              107,
              50,
              105,
              13,
              52,
              106,
              98,
              68,
              23,
              60,
              135,
              12,
              20,
              21,
              38,
              97,
              17,
              5,
              114,
              32,
              73,
              39,
              93,
              37,
              94,
              113,
              44,
              110,
              8,
              77,
              104,
              87,
              22,
              2,
              85,
              10,
              130,
              36,
              92,
              100,
              9,
              6,
              7,
              33,
              116,
              64,
              126,
              123,
              42,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.56",
          "10 0.3",
          "11 0.28",
          "13 0.28",
          "16 0.28",
          "17 0.26",
          "18 0.69",
          "19 -0.3",
          "2 -0.68",
          "20 0.17",
          "21 0.12",
          "22 0.05",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.28",
          "4 -0.36",
          "45 0.37",
          "48 0.4",
          "49 0.15",
          "5 -0.73",
          "50 0.37",
          "51 0.15",
          "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 0.31",
          "7 -0.55",
          "8 -0.42",
          "9 -0.23"
        }
      },
      {
        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 { 112, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 7 donor",
          "5 6 8 9 19 20 rings",
          "6 1 10 11 12 13 14 rings",
          "6 21 23 24 27 28 29 rings",
          "6 22 25 26 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 3
    }
  }
}