PC-Compounds ::= {
  {
    id {
      id cid 2765
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        15,
        15,
        15,
        16,
        16
      },
      aid2 {
        8,
        12,
        14,
        15,
        32,
        14,
        16,
        5,
        6,
        7,
        17,
        6,
        18,
        19,
        20,
        21,
        8,
        9,
        10,
        11,
        22,
        13,
        23,
        13,
        24,
        14,
        25,
        26,
        27,
        16,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -1841, 10, -4 },
              { -27625, 10, -4 },
              { -32797, 10, -4 },
              { 14593, 10, -4 },
              { 2774, 10, -4 },
              { 16423, 10, -4 },
              { 19745, 10, -4 },
              { 11416, 10, -4 },
              { 33161, 10, -4 },
              { 16259, 10, -4 },
              { 38127, 10, -4 },
              { -10926, 10, -4 },
              { 29675, 10, -4 },
              { -24141, 10, -4 },
              { -40535, 10, -4 },
              { -44308, 10, -4 },
              { 15253, 10, -4 },
              { -1621, 10, -4 },
              { -4341, 10, -4 },
              { 18472, 10, -4 },
              { 21018, 10, -4 },
              { 39883, 10, -4 },
              { 10101, 10, -4 },
              { 4858, 10, -3 },
              { -11926, 10, -4 },
              { -8082, 10, -4 },
              { 33564, 10, -4 },
              { -39949, 10, -4 },
              { -47625, 10, -4 },
              { -5322, 10, -3 },
              { -46367, 10, -4 },
              { -21934, 10, -4 }
            },
            y {
              { -5013, 10, -4 },
              { 487, 10, -4 },
              { -7649, 10, -4 },
              { 18356, 10, -4 },
              { 23973, 10, -4 },
              { 29801, 10, -4 },
              { 4882, 10, -4 },
              { -6226, 10, -4 },
              { 3449, 10, -4 },
              { -18744, 10, -4 },
              { -9081, 10, -4 },
              { -13946, 10, -4 },
              { -20177, 10, -4 },
              { -7019, 10, -4 },
              { 6334, 10, -4 },
              { 574, 10, -4 },
              { 20805, 10, -4 },
              { 1855, 10, -3 },
              { 29812, 10, -4 },
              { 39566, 10, -4 },
              { 28126, 10, -4 },
              { 1199, 10, -3 },
              { -27683, 10, -4 },
              { -10203, 10, -4 },
              { -22999, 10, -4 },
              { -16574, 10, -4 },
              { -29943, 10, -4 },
              { 17254, 10, -4 },
              { 3269, 10, -4 },
              { -5753, 10, -4 },
              { 8586, 10, -4 },
              { 2137, 10, -4 }
            },
            z {
              { -6351, 10, -4 },
              { 11195, 10, -4 },
              { -9419, 10, -4 },
              { -6821, 10, -4 },
              { 418, 10, -4 },
              { 2631, 10, -4 },
              { -299, 10, -3 },
              { -2901, 10, -4 },
              { 546, 10, -4 },
              { 662, 10, -4 },
              { 4139, 10, -4 },
              { -287, 10, -4 },
              { 4198, 10, -4 },
              { 38, 10, -3 },
              { 9165, 10, -4 },
              { -4566, 10, -4 },
              { -17399, 10, -4 },
              { 8703, 10, -4 },
              { -53, 10, -2 },
              { -1597, 10, -4 },
              { 12299, 10, -4 },
              { 494, 10, -4 },
              { 566, 10, -4 },
              { 6865, 10, -4 },
              { -6371, 10, -4 },
              { 9981, 10, -4 },
              { 6931, 10, -4 },
              { 8892, 10, -4 },
              { 16908, 10, -4 },
              { -3841, 10, -4 },
              { -11741, 10, -4 },
              { 19407, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00000ACD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 5371, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25371, 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 {
                  "10062212 137 18060135458031369799",
                  "10130415 120 18333730204318822698",
                  "104564 63 18195535800559544900",
                  "10688039 33 17895763889769927773",
                  "10980938 120 18409448115578457054",
                  "11086676 242 18336835199443971632",
                  "11471102 20 18408037424901088510",
                  "116883 192 18053387595915202878",
                  "12507557 5 18411416233023813579",
                  "13132413 78 18342176635463749512",
                  "13134695 92 18408878525547710404",
                  "13140716 1 18192992840670390840",
                  "13922767 16 18335137592113547679",
                  "14790565 3 18120377811845298404",
                  "15042514 8 17327737298068993546",
                  "15442244 35 18412264995501714225",
                  "15501101 241 18113897182398050926",
                  "15848700 24 18341048523854211774",
                  "17041 49 18411984649995777415",
                  "17492 89 18271525411424834327",
                  "17802600 8 18409162212791359013",
                  "192875 21 18273208699528471225",
                  "20559304 39 18411426119637660676",
                  "20671657 1 18267868452592252548",
                  "21524375 3 17622732337399439588",
                  "21639500 275 18338223981471895663",
                  "21665062 11 18338529572494989273",
                  "22094290 62 18339926012264972324",
                  "2255824 54 18337957912484983244",
                  "22892500 29 18335131024997717743",
                  "23184049 59 18412544288540307422",
                  "23402539 116 18199739276156289422",
                  "23598291 2 18057877124923724566",
                  "2748010 2 18122615068634942596",
                  "305870 269 18050002495881705568",
                  "350125 39 17830745605047653858",
                  "4175511 71 18339653247619101084",
                  "474 4 18266454497839939745",
                  "5939293 188 18341614849604565156",
                  "7364860 26 18340203106665256364",
                  "74978 22 18339363075397276807",
                  "7832392 63 18341610473001378502",
                  "81228 2 17903368008917844546",
                  "84936 182 17913769693606719480",
                  "9971528 1 18272651216931235318",
                  "9981440 41 17547840215043349216"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 31344, 10, -2 },
                  { 743, 10, -2 },
                  { 261, 10, -2 },
                  { 86, 10, -2 },
                  { 667, 10, -2 },
                  { 176, 10, -2 },
                  { -5, 10, -2 },
                  { -148, 10, -2 },
                  { -8, 10, -1 },
                  { -223, 10, -2 },
                  { -14, 10, -2 },
                  { 46, 10, -2 },
                  { 3, 10, -2 },
                  { -54, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 665691, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1773, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              69,
              51,
              75,
              67,
              39,
              30,
              48,
              79,
              70,
              71,
              17,
              62,
              61,
              76,
              40,
              24,
              27,
              49,
              59,
              74,
              31,
              18,
              60,
              41,
              12,
              15,
              38,
              68,
              52,
              34,
              65,
              45,
              47,
              33,
              26,
              3,
              55,
              21,
              11,
              54,
              25,
              7,
              9,
              72,
              22,
              64,
              5,
              16,
              43,
              46,
              44,
              10,
              2,
              77,
              8,
              56,
              63,
              29,
              57,
              37,
              20,
              4,
              28,
              42,
              19,
              78,
              13,
              14,
              23,
              32,
              35,
              66,
              50,
              36,
              58,
              6,
              73,
              53
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 0.34",
          "13 -0.15",
          "14 0.44",
          "15 0.37",
          "16 0.25",
          "17 0.1",
          "18 0.1",
          "19 0.1",
          "2 -0.82",
          "20 0.1",
          "21 0.1",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "27 0.15",
          "3 -0.7",
          "32 0.4",
          "4 -0.07",
          "5 -0.2",
          "6 -0.2",
          "7 -0.03",
          "8 0.08",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 52, 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 {
          "5",
          "1 1 acceptor",
          "1 2 donor",
          "3 2 3 14 cation",
          "5 2 3 14 15 16 rings",
          "6 7 8 9 10 11 13 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 1
    }
  }
}