PC-Compounds ::= {
  {
    id {
      id cid 623058
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        16,
        36,
        18,
        37,
        21,
        38,
        22,
        39,
        6,
        12,
        28,
        7,
        8,
        23,
        9,
        10,
        14,
        24,
        25,
        11,
        17,
        13,
        16,
        12,
        26,
        27,
        29,
        30,
        15,
        31,
        32,
        15,
        19,
        20,
        18,
        18,
        33,
        21,
        34,
        22,
        35,
        22
      },
      order {
        single,
        single,
        single,
        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,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 8,
        below 23,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -11514, 10, -4 },
              { -35404, 10, -4 },
              { 50024, 10, -4 },
              { 48796, 10, -4 },
              { -16884, 10, -4 },
              { -8546, 10, -4 },
              { -15954, 10, -4 },
              { 4198, 10, -4 },
              { -28156, 10, -4 },
              { -10271, 10, -4 },
              { -34613, 10, -4 },
              { -2469, 10, -3 },
              { 2731, 10, -4 },
              { 15471, 10, -4 },
              { 14817, 10, -4 },
              { -16841, 10, -4 },
              { -34638, 10, -4 },
              { -28962, 10, -4 },
              { 27502, 10, -4 },
              { 26253, 10, -4 },
              { 38652, 10, -4 },
              { 38029, 10, -4 },
              { -5711, 10, -4 },
              { 8558, 10, -4 },
              { 1491, 10, -4 },
              { -39117, 10, -4 },
              { -42675, 10, -4 },
              { -10993, 10, -4 },
              { -18127, 10, -4 },
              { -30242, 10, -4 },
              { 4483, 10, -4 },
              { 1865, 10, -4 },
              { -44148, 10, -4 },
              { 2814, 10, -3 },
              { 25981, 10, -4 },
              { -17483, 10, -4 },
              { -43631, 10, -4 },
              { 57641, 10, -4 },
              { 54738, 10, -4 }
            },
            y {
              { 31868, 10, -4 },
              { 29527, 10, -4 },
              { -9049, 10, -4 },
              { 16147, 10, -4 },
              { -29318, 10, -4 },
              { -17103, 10, -4 },
              { -4692, 10, -4 },
              { -19318, 10, -4 },
              { -5719, 10, -4 },
              { 7977, 10, -4 },
              { -19147, 10, -4 },
              { -30657, 10, -4 },
              { 9222, 10, -4 },
              { -9136, 10, -4 },
              { 373, 10, -3 },
              { 19447, 10, -4 },
              { 5874, 10, -4 },
              { 18393, 10, -4 },
              { -13101, 10, -4 },
              { 11991, 10, -4 },
              { -4755, 10, -4 },
              { 7818, 10, -4 },
              { -15787, 10, -4 },
              { -28945, 10, -4 },
              { -20261, 10, -4 },
              { -19563, 10, -4 },
              { -20301, 10, -4 },
              { -37542, 10, -4 },
              { -31213, 10, -4 },
              { -40101, 10, -4 },
              { 19716, 10, -4 },
              { 4212, 10, -4 },
              { 5042, 10, -4 },
              { -22938, 10, -4 },
              { 21889, 10, -4 },
              { 38466, 10, -4 },
              { 26863, 10, -4 },
              { -4036, 10, -4 },
              { 13611, 10, -4 }
            },
            z {
              { -3461, 10, -4 },
              { 9771, 10, -4 },
              { 12107, 10, -4 },
              { 437, 10, -4 },
              { -8452, 10, -4 },
              { -8491, 10, -4 },
              { -3886, 10, -4 },
              { -92, 10, -4 },
              { 3063, 10, -4 },
              { -6176, 10, -4 },
              { 5252, 10, -4 },
              { 3846, 10, -4 },
              { -13704, 10, -4 },
              { -724, 10, -4 },
              { -6467, 10, -4 },
              { -1508, 10, -4 },
              { 7495, 10, -4 },
              { 5278, 10, -4 },
              { 5537, 10, -4 },
              { -5989, 10, -4 },
              { 5981, 10, -4 },
              { 184, 10, -4 },
              { -18998, 10, -4 },
              { -3135, 10, -4 },
              { 10517, 10, -4 },
              { 15241, 10, -4 },
              { -2104, 10, -4 },
              { -9701, 10, -4 },
              { 12609, 10, -4 },
              { 3534, 10, -4 },
              { -16373, 10, -4 },
              { -23433, 10, -4 },
              { 1271, 10, -3 },
              { 10176, 10, -4 },
              { -10518, 10, -4 },
              { 476, 10, -4 },
              { 14223, 10, -4 },
              { 8779, 10, -4 },
              { 7683, 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 "000981D200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 643534, 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 { 50808, 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 {
                  "10319926 262 18342442748201948418",
                  "10366900 7 18059849605786574368",
                  "10616163 171 18410298050967720334",
                  "10906281 52 18340785796937145247",
                  "1100329 8 17977672240446166907",
                  "11370993 70 18122341285760471233",
                  "11578080 2 17752745086374745005",
                  "12107183 9 18120931707885639442",
                  "12173636 292 18342454816163244357",
                  "12251169 10 18262237711986414628",
                  "12382932 28 18411707564718314389",
                  "12390115 104 18129400253268572696",
                  "12553582 1 18123198071469467687",
                  "12633257 1 18264766563113613224",
                  "12788726 201 18121520186628594055",
                  "13004483 165 18268418217465800791",
                  "13140716 1 18336828692304501115",
                  "13583140 156 16916772025116525182",
                  "13965767 371 17828494565517305825",
                  "14081887 123 18198614617610793304",
                  "14178342 30 18335704914212067314",
                  "14223421 5 18410858737409956294",
                  "14420673 8 18121781626269522042",
                  "14787075 74 17681555062829245234",
                  "15209289 33 17822292345221497786",
                  "15295992 7 17703208651705943512",
                  "15375462 478 18263083369503998303",
                  "15442244 35 18335415751829472298",
                  "16110190 28 17974837390543676914",
                  "16945 1 18263934237106386471",
                  "17492 89 18335702767087752370",
                  "17780758 139 18264469738414312930",
                  "1813 80 16951132768638715782",
                  "19591789 44 17401208867933085670",
                  "20261772 1 18336838549338939154",
                  "20510252 161 18272660051525826531",
                  "21650355 55 18410572903215701729",
                  "21731228 192 18195249918967286163",
                  "21756936 100 18201994482802440356",
                  "22112679 90 17840033171288495311",
                  "23388829 49 18191026909352890583",
                  "23402539 116 18271798052038159367",
                  "23419403 2 17831550417668384893",
                  "23559900 14 18200328632328036084",
                  "2748010 2 17758122497066181503",
                  "312423 11 18114185263504110286",
                  "34934 24 18333728044155910119",
                  "392239 28 18050848024771504968",
                  "4340502 62 18126575527041549841",
                  "5104073 3 18336816551376156320",
                  "58807428 26 18120386362965909553",
                  "7064713 232 18340485560762914824",
                  "7097593 13 18115859699217064114",
                  "7471813 234 17481414298552471887",
                  "90316 7 18408608084410717181",
                  "9709674 26 18342178830197390862"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42429, 10, -2 },
                  { 783, 10, -2 },
                  { 334, 10, -2 },
                  { 1, 10, 0 },
                  { 783, 10, -2 },
                  { 18, 10, -2 },
                  { -6, 10, -2 },
                  { 86, 10, -2 },
                  { 299, 10, -2 },
                  { -337, 10, -2 },
                  { 13, 10, -2 },
                  { 5, 10, -2 },
                  { 1, 10, -2 },
                  { -92, 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 { 947071, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2223, 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 "2010.05.05"
            },
            value ivec {
              1,
              2,
              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 {
          "30",
          "1 -0.53",
          "10 -0.14",
          "11 0.14",
          "12 0.27",
          "13 0.29",
          "14 -0.14",
          "15 -0.14",
          "16 0.08",
          "17 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 0.08",
          "22 0.08",
          "28 0.36",
          "3 -0.53",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.45",
          "37 0.45",
          "38 0.45",
          "39 0.45",
          "4 -0.53",
          "5 -0.9",
          "6 0.41",
          "7 -0.14",
          "8 0.14",
          "9 -0.14"
        }
      },
      {
        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 { 1, 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 {
          "10",
          "1 1 donor",
          "1 2 donor",
          "1 3 donor",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "6 14 15 19 20 21 22 rings",
          "6 5 6 7 9 11 12 rings",
          "6 7 9 10 16 17 18 rings",
          "7 6 7 8 10 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 998
    }
  }
}