PC-Compounds ::= {
  {
    id {
      id cid 67398012
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        14,
        15,
        25,
        29,
        11,
        17,
        12,
        18,
        13,
        19,
        14,
        16,
        17,
        18,
        19,
        25,
        30,
        12,
        13,
        35,
        14,
        36,
        15,
        37,
        38,
        39,
        40,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        28,
        51,
        28,
        52,
        53,
        30,
        31,
        32,
        33,
        54,
        34,
        55,
        34,
        56,
        57
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 3,
        top 13,
        bottom 12,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 4,
        top 14,
        bottom 11,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 5,
        top 11,
        bottom 15,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 6,
        bottom 12,
        below 38,
        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
        },
        conformers {
          {
            x {
              { -426, 10, -3 },
              { 36495, 10, -4 },
              { -11187, 10, -4 },
              { -31849, 10, -4 },
              { -29119, 10, -4 },
              { 3337, 10, -4 },
              { -24778, 10, -4 },
              { -44372, 10, -4 },
              { -3991, 10, -3 },
              { 28394, 10, -4 },
              { -20766, 10, -4 },
              { -20441, 10, -4 },
              { -18125, 10, -4 },
              { -765, 10, -3 },
              { -5045, 10, -4 },
              { 13308, 10, -4 },
              { -14512, 10, -4 },
              { -43191, 10, -4 },
              { -39372, 10, -4 },
              { 26415, 10, -4 },
              { 10149, 10, -4 },
              { -3584, 10, -4 },
              { -54285, 10, -4 },
              { -50155, 10, -4 },
              { 29897, 10, -4 },
              { 36363, 10, -4 },
              { 20098, 10, -4 },
              { 33206, 10, -4 },
              { 37565, 10, -4 },
              { 32748, 10, -4 },
              { 42324, 10, -4 },
              { 32705, 10, -4 },
              { 4217, 10, -3 },
              { 37427, 10, -4 },
              { -3086, 10, -3 },
              { -20764, 10, -4 },
              { -16981, 10, -4 },
              { -9422, 10, -4 },
              { -4043, 10, -4 },
              { 3543, 10, -4 },
              { 48, 10, -4 },
              { -2256, 10, -4 },
              { -6315, 10, -4 },
              { 5695, 10, -4 },
              { -57468, 10, -4 },
              { -62775, 10, -4 },
              { -50971, 10, -4 },
              { -52322, 10, -4 },
              { -59298, 10, -4 },
              { -4701, 10, -3 },
              { 46682, 10, -4 },
              { 17653, 10, -4 },
              { 40958, 10, -4 },
              { 46039, 10, -4 },
              { 29042, 10, -4 },
              { 45809, 10, -4 },
              { 37387, 10, -4 }
            },
            y {
              { -6969, 10, -4 },
              { -1227, 10, -4 },
              { 6326, 10, -4 },
              { -1462, 10, -3 },
              { 12357, 10, -4 },
              { -15255, 10, -4 },
              { 22882, 10, -4 },
              { -17708, 10, -4 },
              { 29042, 10, -4 },
              { 2343, 10, -4 },
              { 3695, 10, -4 },
              { -11304, 10, -4 },
              { 12949, 10, -4 },
              { -16087, 10, -4 },
              { 10019, 10, -4 },
              { -24516, 10, -4 },
              { 16225, 10, -4 },
              { -17622, 10, -4 },
              { 21007, 10, -4 },
              { -2064, 10, -3 },
              { -38045, 10, -4 },
              { 17874, 10, -4 },
              { -20886, 10, -4 },
              { 19269, 10, -4 },
              { -6678, 10, -4 },
              { -30293, 10, -4 },
              { -477, 10, -2 },
              { -43824, 10, -4 },
              { 14722, 10, -4 },
              { 1467, 10, -3 },
              { 26437, 10, -4 },
              { 26785, 10, -4 },
              { 3829, 10, -3 },
              { 38484, 10, -4 },
              { 5786, 10, -4 },
              { -16817, 10, -4 },
              { 23244, 10, -4 },
              { -26417, 10, -4 },
              { 16714, 10, -4 },
              { 11712, 10, -4 },
              { -41261, 10, -4 },
              { 8564, 10, -4 },
              { 25789, 10, -4 },
              { 20716, 10, -4 },
              { -11846, 10, -4 },
              { -24931, 10, -4 },
              { -28486, 10, -4 },
              { 8661, 10, -4 },
              { 24151, 10, -4 },
              { 23815, 10, -4 },
              { -27538, 10, -4 },
              { -58232, 10, -4 },
              { -51341, 10, -4 },
              { 2636, 10, -3 },
              { 27052, 10, -4 },
              { 47471, 10, -4 },
              { 47797, 10, -4 }
            },
            z {
              { -19973, 10, -4 },
              { -16049, 10, -4 },
              { 15978, 10, -4 },
              { -5489, 10, -4 },
              { -15264, 10, -4 },
              { 4418, 10, -4 },
              { 24629, 10, -4 },
              { 13676, 10, -4 },
              { -3482, 10, -4 },
              { 8175, 10, -4 },
              { 5743, 10, -4 },
              { 24, 10, -2 },
              { -6206, 10, -4 },
              { -4587, 10, -4 },
              { -13543, 10, -4 },
              { 2845, 10, -4 },
              { 24775, 10, -4 },
              { 1497, 10, -4 },
              { -12693, 10, -4 },
              { 63, 10, -4 },
              { 4085, 10, -4 },
              { 34898, 10, -4 },
              { -8034, 10, -4 },
              { -22955, 10, -4 },
              { -124, 10, -3 },
              { -148, 10, -3 },
              { 2541, 10, -4 },
              { -24, 10, -3 },
              { -9588, 10, -4 },
              { 3538, 10, -4 },
              { -15695, 10, -4 },
              { 10786, 10, -4 },
              { -8301, 10, -4 },
              { 4769, 10, -4 },
              { 9524, 10, -4 },
              { 11914, 10, -4 },
              { -2543, 10, -4 },
              { -7802, 10, -4 },
              { -2215, 10, -3 },
              { -699, 10, -3 },
              { 6476, 10, -4 },
              { 40465, 10, -4 },
              { 41933, 10, -4 },
              { 29883, 10, -4 },
              { -13256, 10, -4 },
              { -2448, 10, -4 },
              { -15159, 10, -4 },
              { -24397, 10, -4 },
              { -19463, 10, -4 },
              { -32378, 10, -4 },
              { -353, 10, -3 },
              { 3564, 10, -4 },
              { -1401, 10, -4 },
              { -25896, 10, -4 },
              { 21008, 10, -4 },
              { -1284, 10, -3 },
              { 10368, 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 "0404697C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 812671, 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 { 45747, 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 {
                  "10165383 225 18192449669431731772",
                  "10258939 38 17749952297228531227",
                  "10439779 11 18122047720730481800",
                  "11578080 2 18336838519997296209",
                  "12107698 1 17774459260228385316",
                  "12156800 1 15595214749812747760",
                  "12166972 35 17983560919285445797",
                  "13583140 156 18338515244584427431",
                  "14068700 686 18261394520012596975",
                  "14468879 13 17968095351949059521",
                  "14787075 74 17985268718636527639",
                  "15082195 135 18337373968968932791",
                  "15439362 3 18192418684953258933",
                  "19319366 153 18200026399442515614",
                  "19930381 70 18335416889320663620",
                  "20600515 1 17186188867778653310",
                  "20775438 99 17757506916815916687",
                  "21133410 127 17822005381314488156",
                  "21133410 90 16623170302429582624",
                  "21315764 21 18264486187543684712",
                  "22907989 373 17846226548573610881",
                  "23559900 14 18265038142369940911",
                  "3493558 16 18336256848039033933",
                  "350125 39 18335703892695776614",
                  "4015057 19 18120081793876331679",
                  "469060 322 17178012891130518418",
                  "6086070 43 18339364037470062126",
                  "7808743 9 17758680340768166108"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66134, 10, -2 },
                  { 998, 10, -2 },
                  { 588, 10, -2 },
                  { 223, 10, -2 },
                  { 628, 10, -2 },
                  { 354, 10, -2 },
                  { 134, 10, -2 },
                  { -383, 10, -2 },
                  { -364, 10, -2 },
                  { -606, 10, -2 },
                  { 47, 10, -2 },
                  { 15, 10, -1 },
                  { -213, 10, -2 },
                  { 9, 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 { 1396321, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3713, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              7,
              34,
              36,
              56,
              54,
              57,
              20,
              52,
              10,
              25,
              60,
              15,
              64,
              74,
              67,
              38,
              53,
              48,
              41,
              30,
              73,
              46,
              58,
              13,
              49,
              55,
              12,
              42,
              70,
              71,
              39,
              31,
              14,
              8,
              62,
              72,
              66,
              44,
              32,
              28,
              40,
              22,
              17,
              29,
              51,
              69,
              21,
              50,
              47,
              24,
              23,
              45,
              6,
              18,
              3,
              37,
              16,
              65,
              27,
              26,
              5,
              11,
              75,
              59,
              61,
              19,
              33,
              2,
              43,
              4,
              63,
              9,
              35,
              68
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.46",
          "10 -0.57",
          "11 0.28",
          "12 0.28",
          "13 0.28",
          "14 0.51",
          "15 0.23",
          "16 0.08",
          "17 0.66",
          "18 0.66",
          "19 0.66",
          "2 -0.08",
          "20 0.05",
          "21 -0.15",
          "22 0.06",
          "23 0.06",
          "24 0.06",
          "25 0.33",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.04",
          "3 -0.43",
          "30 0.23",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "4 -0.43",
          "41 0.15",
          "5 -0.43",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.36",
          "7 -0.57",
          "8 -0.57",
          "9 -0.57"
        }
      },
      {
        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 { 102, 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 {
          "9",
          "1 10 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "5 2 10 25 29 30 rings",
          "6 1 11 12 13 14 15 rings",
          "6 16 20 21 26 27 28 rings",
          "6 29 30 31 32 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 1
    }
  }
}