PC-Compounds ::= {
  {
    id {
      id cid 53245635
    },
    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
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        36
      },
      aid2 {
        11,
        14,
        31,
        35,
        36,
        8,
        9,
        11,
        11,
        13,
        14,
        31,
        32,
        59,
        12,
        37,
        38,
        10,
        16,
        14,
        18,
        15,
        39,
        40,
        17,
        41,
        42,
        23,
        24,
        19,
        43,
        21,
        22,
        20,
        44,
        20,
        45,
        46,
        26,
        47,
        27,
        48,
        28,
        49,
        29,
        50,
        26,
        27,
        31,
        51,
        52,
        30,
        53,
        30,
        54,
        34,
        33,
        55,
        56,
        35,
        57,
        58,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 14602, 10, -4 },
              { 33996, 10, -4 },
              { -36469, 10, -4 },
              { -73179, 10, -4 },
              { 33255, 10, -4 },
              { 23854, 10, -4 },
              { -48072, 10, -4 },
              { 3326, 10, -3 },
              { 43354, 10, -4 },
              { 43637, 10, -4 },
              { 23292, 10, -4 },
              { 28038, 10, -4 },
              { 13438, 10, -4 },
              { 33516, 10, -4 },
              { 13767, 10, -4 },
              { 53241, 10, -4 },
              { 428, 10, -4 },
              { 53505, 10, -4 },
              { 63071, 10, -4 },
              { 63204, 10, -4 },
              { -11005, 10, -4 },
              { -223, 10, -4 },
              { 3259, 10, -4 },
              { 11086, 10, -4 },
              { -23741, 10, -4 },
              { -23089, 10, -4 },
              { -12306, 10, -4 },
              { -9929, 10, -4 },
              { -2104, 10, -4 },
              { -12612, 10, -4 },
              { -36344, 10, -4 },
              { -61339, 10, -4 },
              { -6689, 10, -3 },
              { -26714, 10, -4 },
              { -67763, 10, -4 },
              { -74025, 10, -4 },
              { 27014, 10, -4 },
              { 43335, 10, -4 },
              { 28675, 10, -4 },
              { 34205, 10, -4 },
              { 12174, 10, -4 },
              { 16461, 10, -4 },
              { 53892, 10, -4 },
              { 53792, 10, -4 },
              { 70646, 10, -4 },
              { 70841, 10, -4 },
              { -10633, 10, -4 },
              { 8536, 10, -4 },
              { 5221, 10, -4 },
              { 19161, 10, -4 },
              { -31659, 10, -4 },
              { -12614, 10, -4 },
              { -18046, 10, -4 },
              { -4038, 10, -4 },
              { -67773, 10, -4 },
              { -61053, 10, -4 },
              { -60648, 10, -4 },
              { -76841, 10, -4 },
              { -47555, 10, -4 },
              { -31736, 10, -4 },
              { -322, 10, -2 },
              { -27255, 10, -4 },
              { -74232, 10, -4 },
              { -57817, 10, -4 },
              { -80554, 10, -4 },
              { -64075, 10, -4 },
              { -7829, 10, -3 }
            },
            y {
              { -5316, 10, -4 },
              { 31297, 10, -4 },
              { 14051, 10, -4 },
              { -16171, 10, -4 },
              { -8696, 10, -4 },
              { 13081, 10, -4 },
              { 17766, 10, -4 },
              { -23052, 10, -4 },
              { -3365, 10, -4 },
              { 10311, 10, -4 },
              { -664, 10, -4 },
              { -31322, 10, -4 },
              { 21645, 10, -4 },
              { 19242, 10, -4 },
              { -28027, 10, -4 },
              { -11494, 10, -4 },
              { 20233, 10, -4 },
              { 15774, 10, -4 },
              { -6075, 10, -4 },
              { 7559, 10, -4 },
              { 16012, 10, -4 },
              { 23143, 10, -4 },
              { -34949, 10, -4 },
              { -18078, 10, -4 },
              { 17612, 10, -4 },
              { 147, 10, -2 },
              { 21832, 10, -4 },
              { -31921, 10, -4 },
              { -15051, 10, -4 },
              { -21971, 10, -4 },
              { 16252, 10, -4 },
              { 16931, 10, -4 },
              { 275, 10, -3 },
              { -18735, 10, -4 },
              { -3053, 10, -4 },
              { -22248, 10, -4 },
              { -25043, 10, -4 },
              { -26212, 10, -4 },
              { -4196, 10, -3 },
              { -30272, 10, -4 },
              { 18963, 10, -4 },
              { 3218, 10, -3 },
              { -22167, 10, -4 },
              { 26412, 10, -4 },
              { -12531, 10, -4 },
              { 1179, 10, -3 },
              { 13632, 10, -4 },
              { 26523, 10, -4 },
              { -42704, 10, -4 },
              { -12641, 10, -4 },
              { 11065, 10, -4 },
              { 24195, 10, -4 },
              { -37359, 10, -4 },
              { -7291, 10, -4 },
              { 23628, 10, -4 },
              { 20643, 10, -4 },
              { -3827, 10, -4 },
              { 2635, 10, -4 },
              { 20138, 10, -4 },
              { -13783, 10, -4 },
              { -27884, 10, -4 },
              { -1218, 10, -3 },
              { 3207, 10, -4 },
              { -3551, 10, -4 },
              { -16435, 10, -4 },
              { -23216, 10, -4 },
              { -32243, 10, -4 }
            },
            z {
              { -229, 10, -2 },
              { -1824, 10, -4 },
              { 22548, 10, -4 },
              { -4981, 10, -4 },
              { -962, 10, -3 },
              { -12246, 10, -4 },
              { 2818, 10, -4 },
              { -12436, 10, -4 },
              { -1084, 10, -4 },
              { 1689, 10, -4 },
              { -15438, 10, -4 },
              { -713, 10, -4 },
              { -17863, 10, -4 },
              { -4167, 10, -4 },
              { 2919, 10, -4 },
              { 4741, 10, -4 },
              { -10503, 10, -4 },
              { 10047, 10, -4 },
              { 13066, 10, -4 },
              { 15719, 10, -4 },
              { -17288, 10, -4 },
              { 3124, 10, -4 },
              { -3103, 10, -4 },
              { 12321, 10, -4 },
              { 318, 10, -3 },
              { -10446, 10, -4 },
              { 9965, 10, -4 },
              { 278, 10, -4 },
              { 15701, 10, -4 },
              { 9678, 10, -4 },
              { 10307, 10, -4 },
              { 8491, 10, -4 },
              { 829, 10, -3 },
              { 13302, 10, -4 },
              { -5774, 10, -4 },
              { -17798, 10, -4 },
              { -21231, 10, -4 },
              { -15379, 10, -4 },
              { -3353, 10, -4 },
              { 827, 10, -3 },
              { -28428, 10, -4 },
              { -17717, 10, -4 },
              { 2911, 10, -4 },
              { 12254, 10, -4 },
              { 17418, 10, -4 },
              { 22174, 10, -4 },
              { -27885, 10, -4 },
              { 8579, 10, -4 },
              { -10458, 10, -4 },
              { 17145, 10, -4 },
              { -16039, 10, -4 },
              { 2057, 10, -3 },
              { -4481, 10, -4 },
              { 23057, 10, -4 },
              { 2687, 10, -4 },
              { 18792, 10, -4 },
              { 14475, 10, -4 },
              { 12901, 10, -4 },
              { -7029, 10, -4 },
              { 4936, 10, -4 },
              { 15786, 10, -4 },
              { 2205, 10, -3 },
              { -12031, 10, -4 },
              { -10351, 10, -4 },
              { -2438, 10, -3 },
              { -2225, 10, -3 },
              { -16594, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "032C76C300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 901839, 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 { 45698, 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 {
                  "11513181 2 18199757942944430111",
                  "11578080 2 17986375901877884968",
                  "12156800 1 17547234238555792946",
                  "12422481 6 18114758078385267080",
                  "12596602 18 17775006735224975281",
                  "12633257 1 18335139796038789344",
                  "12645989 146 17978801103311394270",
                  "12838863 1 18261382347616954707",
                  "13140716 1 18261681449729797704",
                  "13165054 235 18340188744753971439",
                  "1361 2 18336834108606473315",
                  "13692114 37 18271805756945984694",
                  "13811026 1 18334010614576446475",
                  "13947947 19 18260840318907706806",
                  "14394314 77 18342179921762987225",
                  "20028762 73 18341614793448510175",
                  "20715895 44 18410295834722638242",
                  "20764821 26 18336556001158442156",
                  "21033648 29 17988343972041301042",
                  "21197605 99 18412263960351623846",
                  "21304304 249 18113902607411133482",
                  "392239 28 18341900645070527656",
                  "4066623 53 17123373760495886631",
                  "4340502 62 18341897355125656456",
                  "513532 50 18129955455638971646",
                  "6004065 56 18410292549341798721",
                  "6036956 94 17181663299262104269"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 70244, 10, -2 },
                  { 1591, 10, -2 },
                  { 414, 10, -2 },
                  { 181, 10, -2 },
                  { 1919, 10, -2 },
                  { 192, 10, -2 },
                  { -26, 10, -2 },
                  { 54, 10, -2 },
                  { 233, 10, -2 },
                  { 9, 10, -2 },
                  { -26, 10, -2 },
                  { 3, 10, -1 },
                  { -18, 10, -2 },
                  { -118, 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 { 1508145, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3861, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              88,
              20,
              51,
              32,
              7,
              69,
              61,
              91,
              85,
              65,
              76,
              72,
              53,
              47,
              81,
              39,
              40,
              89,
              38,
              83,
              59,
              14,
              87,
              95,
              18,
              92,
              93,
              62,
              80,
              8,
              25,
              23,
              3,
              45,
              58,
              67,
              41,
              4,
              52,
              28,
              84,
              78,
              54,
              17,
              35,
              48,
              46,
              68,
              30,
              13,
              44,
              34,
              22,
              49,
              21,
              74,
              66,
              90,
              6,
              26,
              43,
              75,
              55,
              24,
              31,
              79,
              19,
              42,
              50,
              70,
              86,
              64,
              12,
              9,
              33,
              2,
              60,
              57,
              29,
              15,
              37,
              73,
              11,
              56,
              82,
              77,
              27,
              16,
              5,
              71,
              36,
              10,
              94,
              63
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "48",
          "1 -0.57",
          "10 0.09",
          "11 0.69",
          "12 0.14",
          "13 0.44",
          "14 0.54",
          "15 -0.14",
          "16 -0.15",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.09",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.14",
          "31 0.54",
          "32 0.3",
          "34 0.14",
          "35 0.28",
          "36 0.28",
          "4 -0.56",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.48",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "59 0.37",
          "6 -0.42",
          "7 -0.73",
          "8 0.3",
          "9 0.12"
        }
      },
      {
        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 { 11, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "6 15 23 24 28 29 30 rings",
          "6 17 21 22 25 26 27 rings",
          "6 5 6 9 10 11 14 rings",
          "6 9 10 16 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}