PC-Compounds ::= {
  {
    id {
      id cid 6829806
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22
      },
      aid2 {
        8,
        3,
        8,
        9,
        7,
        5,
        10,
        28,
        6,
        7,
        8,
        12,
        13,
        14,
        11,
        15,
        16,
        17,
        23,
        24,
        25,
        18,
        26,
        19,
        27,
        20,
        29,
        21,
        30,
        31,
        32,
        33,
        22,
        34,
        22,
        35,
        21,
        36,
        37,
        38
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop -1,
        lbottom 4,
        right 6,
        rtop 7,
        rbottom 8,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 14236, 10, -4 },
              { 22085, 10, -4 },
              { 16094, 10, -4 },
              { -21526, 10, -4 },
              { -11304, 10, -4 },
              { 189, 10, -4 },
              { 328, 10, -3 },
              { 1309, 10, -3 },
              { 35764, 10, -4 },
              { -34299, 10, -4 },
              { -45813, 10, -4 },
              { -7092, 10, -4 },
              { 41149, 10, -4 },
              { 44335, 10, -4 },
              { -35555, 10, -4 },
              { -58427, 10, -4 },
              { -44844, 10, -4 },
              { 54916, 10, -4 },
              { 58103, 10, -4 },
              { -4817, 10, -3 },
              { -59607, 10, -4 },
              { 63395, 10, -4 },
              { -2184, 10, -4 },
              { -11432, 10, -4 },
              { -14592, 10, -4 },
              { 35417, 10, -4 },
              { 40537, 10, -4 },
              { -21566, 10, -4 },
              { -26813, 10, -4 },
              { -67442, 10, -4 },
              { -40164, 10, -4 },
              { -3908, 10, -3 },
              { -54721, 10, -4 },
              { 59054, 10, -4 },
              { 64708, 10, -4 },
              { -49091, 10, -4 },
              { -69428, 10, -4 },
              { 74116, 10, -4 }
            },
            y {
              { -18444, 10, -4 },
              { 2474, 10, -4 },
              { 14548, 10, -4 },
              { 3703, 10, -4 },
              { -4846, 10, -4 },
              { 16, 10, -4 },
              { 13427, 10, -4 },
              { -7123, 10, -4 },
              { 317, 10, -4 },
              { -996, 10, -4 },
              { 6083, 10, -4 },
              { 23626, 10, -4 },
              { -11958, 10, -4 },
              { 10394, 10, -4 },
              { -1296, 10, -3 },
              { 1254, 10, -4 },
              { 18895, 10, -4 },
              { -14128, 10, -4 },
              { 8224, 10, -4 },
              { -17788, 10, -4 },
              { -10681, 10, -4 },
              { -4037, 10, -4 },
              { 32153, 10, -4 },
              { 2753, 10, -3 },
              { 20071, 10, -4 },
              { -20343, 10, -4 },
              { 20059, 10, -4 },
              { 11908, 10, -4 },
              { -18663, 10, -4 },
              { 6662, 10, -4 },
              { 17232, 10, -4 },
              { 26312, 10, -4 },
              { 23256, 10, -4 },
              { -23669, 10, -4 },
              { 16079, 10, -4 },
              { -27071, 10, -4 },
              { -1444, 10, -3 },
              { -5725, 10, -4 }
            },
            z {
              { 8458, 10, -4 },
              { -57, 10, -4 },
              { -3951, 10, -4 },
              { 3771, 10, -4 },
              { 5938, 10, -4 },
              { 3002, 10, -4 },
              { -2281, 10, -4 },
              { 4383, 10, -4 },
              { -597, 10, -4 },
              { 334, 10, -4 },
              { 3955, 10, -4 },
              { -5045, 10, -4 },
              { 3431, 10, -4 },
              { -5166, 10, -4 },
              { -6809, 10, -4 },
              { 474, 10, -4 },
              { 1158, 10, -3 },
              { 2893, 10, -4 },
              { -5703, 10, -4 },
              { -10289, 10, -4 },
              { -6646, 10, -4 },
              { -1673, 10, -4 },
              { -9894, 10, -4 },
              { 4179, 10, -4 },
              { -12135, 10, -4 },
              { 7099, 10, -4 },
              { -8378, 10, -4 },
              { 9719, 10, -4 },
              { -9851, 10, -4 },
              { 3229, 10, -4 },
              { 21339, 10, -4 },
              { 5952, 10, -4 },
              { 13446, 10, -4 },
              { 6028, 10, -4 },
              { -9258, 10, -4 },
              { -15851, 10, -4 },
              { -9361, 10, -4 },
              { -209, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "006836EE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 946034, 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 { 35524, 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 {
                  "10090160 65 17749109980694805210",
                  "10595046 47 18413671322397358066",
                  "10906281 52 18262539029859784370",
                  "11315181 36 18131353025106594825",
                  "11524674 6 15985103024694534207",
                  "12107183 9 17693662515528265755",
                  "12166972 35 18343303703628343817",
                  "12236239 1 18342177764886777867",
                  "12516196 113 18342455954440646320",
                  "13288520 33 18131350826157010157",
                  "13533116 47 17385997326995662170",
                  "13590594 115 18333735702067736173",
                  "13862211 1 18333728005564631578",
                  "14347332 77 18190457152488494246",
                  "14528608 73 18410293631604342374",
                  "15183329 4 18409165510798793094",
                  "15788980 27 18411702097209206883",
                  "17492 89 18051408776013017087",
                  "17834072 33 18342738528738833736",
                  "17844677 252 17704074018469635185",
                  "17857418 61 18412261739832016926",
                  "18681886 176 18201713002644058523",
                  "19489759 90 17275387590817109609",
                  "200 152 18411699893975341065",
                  "20028762 73 18412822469884283262",
                  "20612939 158 18040720315392964061",
                  "21236236 1 18335420119468574365",
                  "21267235 1 18411141368307836883",
                  "21641784 216 17386298588354072860",
                  "21709351 56 18334572451901125989",
                  "220451 1 18272376364435379394",
                  "22950370 63 18411698781383658596",
                  "23035841 295 18272933821273413043",
                  "23081809 10 18408326583822211384",
                  "23402539 116 18412261731273763405",
                  "23522609 53 18193586448196342804",
                  "23536379 177 18343866606283798778",
                  "23559900 14 18058719342900166009",
                  "24771293 8 18338796823284515440",
                  "29717793 49 18341900684384447238",
                  "3004659 81 18333449838002843558",
                  "34797466 226 16917074403435159056",
                  "397830 11 15984239967985638410",
                  "4073 2 18114749342749263122",
                  "4214541 1 18272651238648723353",
                  "4325135 7 18409730655865273942",
                  "4340502 62 15213017155250897008",
                  "4463277 17 18408041801325225828",
                  "465052 167 18202285827260166870",
                  "5104073 3 18412545426748573369",
                  "559249 180 18342736304694906231",
                  "59755656 520 17458064872462336755",
                  "67856867 119 18199748205572990129",
                  "7495541 125 17060052692023745840",
                  "999808 66 18040726913428309379"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42696, 10, -2 },
                  { 163, 10, -1 },
                  { 193, 10, -2 },
                  { 88, 10, -2 },
                  { 268, 10, -2 },
                  { 36, 10, -2 },
                  { 1, 10, -2 },
                  { -354, 10, -2 },
                  { -165, 10, -2 },
                  { -86, 10, -2 },
                  { -1, 10, -1 },
                  { -45, 10, -2 },
                  { -1, 10, -2 },
                  { -18, 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 { 929145, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2329, 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,
              10,
              6,
              7,
              4,
              8,
              3,
              5,
              9,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.57",
          "10 0.1",
          "11 -0.14",
          "12 0.06",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.11",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "26 0.15",
          "27 0.15",
          "28 0.4",
          "29 0.15",
          "3 -0.51",
          "30 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.46",
          "5 -0.49",
          "6 0.45",
          "7 0.39",
          "8 0.63",
          "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 { 32, 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 {
          "7",
          "1 1 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "5 2 3 6 7 8 rings",
          "6 10 11 15 16 20 21 rings",
          "6 9 13 14 18 19 22 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}