PC-Compounds ::= {
  {
    id {
      id cid 69833703
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        24,
        24,
        24
      },
      aid2 {
        23,
        8,
        9,
        12,
        9,
        11,
        10,
        16,
        14,
        16,
        33,
        16,
        20,
        23,
        24,
        39,
        10,
        11,
        13,
        15,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        18,
        19,
        20,
        32,
        21,
        22,
        23,
        21,
        34,
        22,
        35,
        38,
        36,
        37,
        40,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -48805, 10, -4 },
              { 29206, 10, -4 },
              { 41638, 10, -4 },
              { 14883, 10, -4 },
              { -2964, 10, -4 },
              { 18841, 10, -4 },
              { -56858, 10, -4 },
              { 32428, 10, -4 },
              { 34956, 10, -4 },
              { 28247, 10, -4 },
              { 40102, 10, -4 },
              { 2119, 10, -3 },
              { 33524, 10, -4 },
              { -14089, 10, -4 },
              { 37415, 10, -4 },
              { 1093, 10, -3 },
              { -36111, 10, -4 },
              { -13119, 10, -4 },
              { -2607, 10, -3 },
              { 32083, 10, -4 },
              { -24129, 10, -4 },
              { -37081, 10, -4 },
              { -47585, 10, -4 },
              { -68632, 10, -4 },
              { 4462, 10, -3 },
              { 22871, 10, -4 },
              { 24066, 10, -4 },
              { 10694, 10, -4 },
              { 38716, 10, -4 },
              { 22992, 10, -4 },
              { 37885, 10, -4 },
              { 48123, 10, -4 },
              { -5298, 10, -4 },
              { -4142, 10, -4 },
              { -26967, 10, -4 },
              { -23184, 10, -4 },
              { -463, 10, -2 },
              { 38507, 10, -4 },
              { -55053, 10, -4 },
              { -76421, 10, -4 },
              { -66048, 10, -4 },
              { -72113, 10, -4 }
            },
            y {
              { 17179, 10, -4 },
              { 15805, 10, -4 },
              { 25203, 10, -4 },
              { -978, 10, -3 },
              { -24893, 10, -4 },
              { -33407, 10, -4 },
              { 926, 10, -3 },
              { 5761, 10, -4 },
              { 27286, 10, -4 },
              { -7928, 10, -4 },
              { 11804, 10, -4 },
              { 14588, 10, -4 },
              { 40244, 10, -4 },
              { -1629, 10, -3 },
              { -18172, 10, -4 },
              { -22582, 10, -4 },
              { 71, 10, -3 },
              { -4482, 10, -4 },
              { -19599, 10, -4 },
              { -3083, 10, -3 },
              { 4017, 10, -4 },
              { -11099, 10, -4 },
              { 9579, 10, -4 },
              { 17627, 10, -4 },
              { 724, 10, -3 },
              { 4797, 10, -4 },
              { 22257, 10, -4 },
              { 15768, 10, -4 },
              { 40099, 10, -4 },
              { 42703, 10, -4 },
              { 48294, 10, -4 },
              { -16557, 10, -4 },
              { -34482, 10, -4 },
              { -172, 10, -3 },
              { -28802, 10, -4 },
              { 13149, 10, -4 },
              { -14204, 10, -4 },
              { -39513, 10, -4 },
              { 3578, 10, -4 },
              { 12322, 10, -4 },
              { 26872, 10, -4 },
              { 19965, 10, -4 }
            },
            z {
              { 13418, 10, -4 },
              { -6186, 10, -4 },
              { 9636, 10, -4 },
              { 963, 10, -4 },
              { -524, 10, -4 },
              { -1656, 10, -4 },
              { -6833, 10, -4 },
              { 2502, 10, -4 },
              { -1491, 10, -4 },
              { 1044, 10, -4 },
              { 12179, 10, -4 },
              { -1816, 10, -3 },
              { -8444, 10, -4 },
              { 519, 10, -4 },
              { -158, 10, -4 },
              { -399, 10, -4 },
              { 258, 10, -3 },
              { 7882, 10, -4 },
              { -5812, 10, -4 },
              { -1494, 10, -4 },
              { 8912, 10, -4 },
              { -478, 10, -3 },
              { 3647, 10, -4 },
              { -7344, 10, -4 },
              { 20874, 10, -4 },
              { -22715, 10, -4 },
              { -25382, 10, -4 },
              { -15352, 10, -4 },
              { -18077, 10, -4 },
              { -10122, 10, -4 },
              { -244, 10, -3 },
              { -98, 10, -4 },
              { -2925, 10, -4 },
              { 13311, 10, -4 },
              { -11528, 10, -4 },
              { 14731, 10, -4 },
              { -9609, 10, -4 },
              { -2507, 10, -4 },
              { -15039, 10, -4 },
              { -12868, 10, -4 },
              { -12566, 10, -4 },
              { 2747, 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 "042993E700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 675009, 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 { 45671, 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 {
                  "10411042 1 17762618391591794626",
                  "10498660 4 18201443635148649721",
                  "10763959 59 18118405047197036469",
                  "10937287 8 18194686101546625956",
                  "11370993 70 18267581506280673016",
                  "11477941 20 15965418820490042060",
                  "12107183 9 18191851539844729752",
                  "12166972 35 18057884628368954715",
                  "12633257 1 16588579941396292072",
                  "12788726 201 17060067999662093009",
                  "13590594 115 18049450244834094378",
                  "13878862 14 18189599584668118149",
                  "13965767 371 18042952341799515484",
                  "14117953 113 18410007728485429036",
                  "14251764 75 18267600171977309977",
                  "14468879 13 18189341332289322659",
                  "14556957 393 17416391071368085609",
                  "14848178 96 18412263960383070961",
                  "14866123 147 9330761334225957056",
                  "15342168 16 18336546105226705671",
                  "15420108 30 18198603597616865626",
                  "17810953 82 18408886230624282157",
                  "17980427 23 18056732430778557906",
                  "18335252 114 18120928413687557407",
                  "20157964 124 18411415090715474149",
                  "20567600 9 18338812177380434372",
                  "20715895 44 18410003313237514217",
                  "21033648 29 17313660448240056631",
                  "21049683 118 17749097890704941235",
                  "21133410 127 17967813877062703076",
                  "21133410 221 15760752354346310112",
                  "21315763 76 18411972551548171705",
                  "21475661 188 18187081754189708371",
                  "21860390 5 18200881673454561710",
                  "22149856 69 18272664463349303475",
                  "22393880 68 18200883979756819950",
                  "22749437 52 18265615562189046938",
                  "23559900 14 18272930501380004394",
                  "245318 6 17897456213783922485",
                  "3103668 31 17400650324815959884",
                  "34797466 226 14548437147461979403",
                  "397830 11 18042141954949123473",
                  "4409770 3 17038945041357839614",
                  "469060 322 17617116031910321579",
                  "474 4 18408041827105657282",
                  "5048184 11 18267872855128948600",
                  "5104073 3 18408044005118521515",
                  "513532 50 18131358483851708044",
                  "6034566 193 17974305496828534421",
                  "6328613 192 18118405288390990300",
                  "6523845 18 17833589973183351802",
                  "67856867 119 18341603815480459346",
                  "7064713 232 18193546986078440408",
                  "7808743 9 17617946172364411936",
                  "9981440 41 18194678404986682146"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45815, 10, -2 },
                  { 1256, 10, -2 },
                  { 425, 10, -2 },
                  { 108, 10, -2 },
                  { 1862, 10, -2 },
                  { 58, 10, -2 },
                  { 7, 10, -2 },
                  { 946, 10, -2 },
                  { 18, 10, -2 },
                  { -538, 10, -2 },
                  { 8, 10, -1 },
                  { -9, 10, -2 },
                  { 62, 10, -2 },
                  { -3, 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 { 992024, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2503, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              16,
              38,
              41,
              36,
              35,
              6,
              27,
              37,
              47,
              15,
              17,
              24,
              3,
              40,
              10,
              54,
              59,
              32,
              21,
              55,
              14,
              12,
              5,
              52,
              44,
              58,
              20,
              11,
              45,
              7,
              31,
              23,
              57,
              18,
              48,
              4,
              2,
              50,
              53,
              42,
              51,
              28,
              19,
              33,
              34,
              29,
              56,
              9,
              26,
              8,
              49,
              30,
              22,
              43,
              13,
              39,
              25,
              46
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.57",
          "10 0.36",
          "11 0.08",
          "12 0.26",
          "13 0.18",
          "14 0.1",
          "15 -0.15",
          "16 0.72",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 0.05",
          "20 0.16",
          "21 -0.15",
          "22 -0.15",
          "23 0.54",
          "24 0.3",
          "25 0.15",
          "3 -0.57",
          "32 0.15",
          "33 0.4",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.37",
          "4 -0.62",
          "5 -0.6",
          "6 -0.62",
          "7 -0.73",
          "8 -0.2",
          "9 0.01"
        }
      },
      {
        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 { 5, 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 4 acceptor",
          "1 5 donor",
          "1 7 donor",
          "3 2 3 9 cation",
          "4 4 5 6 16 cation",
          "5 2 3 8 9 11 rings",
          "6 14 17 18 19 21 22 rings",
          "6 4 6 10 15 16 20 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 9
    }
  }
}