PC-Compounds ::= {
  {
    id {
      id cid 10869644
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        10,
        20,
        8,
        10,
        22,
        6,
        9,
        13,
        20,
        31,
        7,
        10,
        11,
        12,
        9,
        14,
        17,
        15,
        23,
        16,
        24,
        15,
        16,
        18,
        27,
        25,
        26,
        19,
        28,
        19,
        29,
        30,
        21,
        32,
        33,
        34
      },
      order {
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 6504, 10, -4 },
              { -55833, 10, -4 },
              { 27978, 10, -4 },
              { 17175, 10, -4 },
              { -46633, 10, -4 },
              { 9149, 10, -4 },
              { -5443, 10, -4 },
              { 36541, 10, -4 },
              { 31017, 10, -4 },
              { 14325, 10, -4 },
              { -14213, 10, -4 },
              { -10321, 10, -4 },
              { -32886, 10, -4 },
              { 50346, 10, -4 },
              { -27959, 10, -4 },
              { -24066, 10, -4 },
              { 39581, 10, -4 },
              { 58776, 10, -4 },
              { 53404, 10, -4 },
              { -56933, 10, -4 },
              { -7051, 10, -3 },
              { 32025, 10, -4 },
              { -10877, 10, -4 },
              { -365, 10, -3 },
              { -3415, 10, -3 },
              { -27767, 10, -4 },
              { 54607, 10, -4 },
              { 35535, 10, -4 },
              { 69528, 10, -4 },
              { 59975, 10, -4 },
              { -49431, 10, -4 },
              { -72233, 10, -4 },
              { -78274, 10, -4 },
              { -71059, 10, -4 }
            },
            y {
              { -24724, 10, -4 },
              { -11817, 10, -4 },
              { -17112, 10, -4 },
              { 8645, 10, -4 },
              { 8164, 10, -4 },
              { -144, 10, -3 },
              { 1067, 10, -4 },
              { -6232, 10, -4 },
              { 6533, 10, -4 },
              { -15626, 10, -4 },
              { -8791, 10, -4 },
              { 13278, 10, -4 },
              { 5795, 10, -4 },
              { -8211, 10, -4 },
              { -6423, 10, -4 },
              { 15647, 10, -4 },
              { 17455, 10, -4 },
              { 2751, 10, -4 },
              { 15576, 10, -4 },
              { -435, 10, -4 },
              { 5902, 10, -4 },
              { -2638, 10, -3 },
              { -18151, 10, -4 },
              { 21073, 10, -4 },
              { -14449, 10, -4 },
              { 25209, 10, -4 },
              { -18173, 10, -4 },
              { 27511, 10, -4 },
              { 1309, 10, -4 },
              { 2412, 10, -3 },
              { 17311, 10, -4 },
              { 8126, 10, -4 },
              { -956, 10, -4 },
              { 15145, 10, -4 }
            },
            z {
              { 5194, 10, -4 },
              { -6864, 10, -4 },
              { 1865, 10, -4 },
              { -502, 10, -4 },
              { 1623, 10, -4 },
              { 1059, 10, -4 },
              { 1216, 10, -4 },
              { 6, 10, -4 },
              { -1022, 10, -4 },
              { 283, 10, -3 },
              { -3228, 10, -4 },
              { 5798, 10, -4 },
              { 1495, 10, -4 },
              { -661, 10, -4 },
              { -3089, 10, -4 },
              { 5939, 10, -4 },
              { -2744, 10, -4 },
              { -2382, 10, -4 },
              { -3416, 10, -4 },
              { -2421, 10, -4 },
              { -698, 10, -4 },
              { 282, 10, -3 },
              { -7571, 10, -4 },
              { 938, 10, -3 },
              { -6846, 10, -4 },
              { 9552, 10, -4 },
              { 165, 10, -4 },
              { -3594, 10, -4 },
              { -2907, 10, -4 },
              { -4758, 10, -4 },
              { 5103, 10, -4 },
              { 9871, 10, -4 },
              { -4202, 10, -4 },
              { -6517, 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 "00A5DB8C00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 67584, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40628, 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 18260265248356115811",
                  "10411042 1 17903916652932347826",
                  "10595046 47 18413108355422479057",
                  "10906281 52 18201454558120758763",
                  "10968037 39 18413389843668979621",
                  "12107183 9 17619633479629472425",
                  "12166972 35 18260269654877056588",
                  "12236239 1 18344146981622255077",
                  "12788726 201 17632300025986746817",
                  "12838862 33 18338218449797215288",
                  "13533116 47 16878213174373856496",
                  "13836976 161 18334581243857215454",
                  "14251764 18 18334573547697697040",
                  "14528608 73 18410856572535351541",
                  "14787075 74 18412262843997366811",
                  "15196674 1 18339924818290580736",
                  "16993438 75 17970354921902468227",
                  "17834072 33 18413669114905493815",
                  "18681886 176 18272646853544915722",
                  "19489759 90 15502373418276985821",
                  "200 152 18343299258415780561",
                  "20028762 73 18270396088756065054",
                  "20645477 70 18340770343212596470",
                  "21049683 118 17970327416762034488",
                  "21054139 6 18411131476576557511",
                  "21065198 48 18341615850078666321",
                  "21267235 1 18341620282537630542",
                  "221357 26 18202004309339297920",
                  "23402539 116 18271803553189405103",
                  "23559900 14 18340480175227425049",
                  "23622692 88 8502652610408597153",
                  "29717793 49 17988928846795251300",
                  "3004659 81 18410856547324723308",
                  "335352 9 18408609159101847446",
                  "34797466 226 16630530665552188360",
                  "350125 39 18411698781299600240",
                  "3545911 37 18408042913684637348",
                  "4073 2 17967820491121531027",
                  "42630746 31 18410294688303655198",
                  "4325135 7 18413107256037354605",
                  "4340502 62 17095243609674671467",
                  "4463277 17 18342175562212341089",
                  "474 4 18186808006334059644",
                  "474229 33 18410577305261787619",
                  "5104073 3 18337112254667090528",
                  "5486654 2 18341895203578928775",
                  "59755656 215 18409453561876810278",
                  "59755656 520 17748821947008147819",
                  "7495541 125 17346593105797377056",
                  "9981440 41 17403168691891896968"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40549, 10, -2 },
                  { 1516, 10, -2 },
                  { 182, 10, -2 },
                  { 69, 10, -2 },
                  { 1141, 10, -2 },
                  { 37, 10, -2 },
                  { 1, 10, -2 },
                  { -285, 10, -2 },
                  { -23, 10, -1 },
                  { -112, 10, -2 },
                  { 17, 10, -2 },
                  { 11, 10, -2 },
                  { -1, 10, -2 },
                  { -75, 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 { 890682, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2164, 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 {
              3,
              6,
              4,
              2,
              1,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.57",
          "10 0.63",
          "11 -0.15",
          "12 -0.15",
          "13 0.12",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.57",
          "21 0.06",
          "22 0.37",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.55",
          "30 0.15",
          "31 0.37",
          "4 -0.63",
          "5 -0.55",
          "6 0.36",
          "7 0.09",
          "8 0.12",
          "9 0.18"
        }
      },
      {
        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 { 3, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "6 3 4 6 8 9 10 rings",
          "6 7 11 12 13 15 16 rings",
          "6 8 9 14 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 8
    }
  }
}