PC-Compounds ::= {
  {
    id {
      id cid 23550194
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        2,
        3,
        4,
        7,
        25,
        6,
        7,
        8,
        10,
        11,
        12,
        9,
        16,
        13,
        15,
        13,
        17,
        14,
        18,
        14,
        19,
        20,
        21,
        22,
        23,
        24
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 22292, 10, -4 },
              { 2095, 10, -3 },
              { 35798, 10, -4 },
              { 16976, 10, -4 },
              { -2646, 10, -4 },
              { -10771, 10, -4 },
              { 11324, 10, -4 },
              { -873, 10, -3 },
              { -22626, 10, -4 },
              { -24742, 10, -4 },
              { -4685, 10, -4 },
              { 17201, 10, -4 },
              { -30616, 10, -4 },
              { 9212, 10, -4 },
              { -28937, 10, -4 },
              { -3134, 10, -4 },
              { -31182, 10, -4 },
              { -10734, 10, -4 },
              { 27963, 10, -4 },
              { -41453, 10, -4 },
              { 13787, 10, -4 },
              { -28521, 10, -4 },
              { -23783, 10, -4 },
              { -39422, 10, -4 },
              { 25274, 10, -4 }
            },
            y {
              { -10338, 10, -4 },
              { -17199, 10, -4 },
              { -5122, 10, -4 },
              { -19574, 10, -4 },
              { 1974, 10, -4 },
              { 13558, 10, -4 },
              { 339, 10, -3 },
              { -10684, 10, -4 },
              { -11904, 10, -4 },
              { 12141, 10, -4 },
              { 26214, 10, -4 },
              { 16043, 10, -4 },
              { -513, 10, -4 },
              { 27434, 10, -4 },
              { -25419, 10, -4 },
              { -19953, 10, -4 },
              { 20907, 10, -4 },
              { 35254, 10, -4 },
              { 17462, 10, -4 },
              { -132, 10, -3 },
              { 37286, 10, -4 },
              { -29833, 10, -4 },
              { -32056, 10, -4 },
              { -24948, 10, -4 },
              { -26007, 10, -4 }
            },
            z {
              { 831, 10, -4 },
              { -13915, 10, -4 },
              { 1948, 10, -4 },
              { 10683, 10, -4 },
              { 192, 10, -4 },
              { -132, 10, -4 },
              { 422, 10, -4 },
              { 28, 10, -3 },
              { 49, 10, -4 },
              { -362, 10, -4 },
              { -219, 10, -4 },
              { 332, 10, -4 },
              { -269, 10, -4 },
              { 12, 10, -4 },
              { 148, 10, -4 },
              { 9, 10, -4 },
              { -618, 10, -4 },
              { -469, 10, -4 },
              { 471, 10, -4 },
              { -469, 10, -4 },
              { -66, 10, -4 },
              { -986, 10, -3 },
              { 7173, 10, -4 },
              { 3277, 10, -4 },
              { -14873, 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 "016758F200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 397466, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30529, 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 {
                  "1 1 17689997164399088141",
                  "10967382 1 18338233752438045715",
                  "11578080 2 17170084042183900628",
                  "11680986 33 18339916125625128193",
                  "12382932 28 18340761568314485152",
                  "12524768 44 18343018861285827261",
                  "12553582 1 18409446947205349995",
                  "13140716 1 18410855481682204489",
                  "13380535 76 17543908361472568296",
                  "14178342 30 18268705198474664281",
                  "15001771 113 18411705404291976225",
                  "15375462 189 18186804647147356291",
                  "15442244 35 18411984689267739689",
                  "16945 1 18265895765655081825",
                  "17990270 104 18340488975187892975",
                  "193761 8 18338233881403498873",
                  "19868273 325 18338238167527289029",
                  "20510252 161 17839739270760452624",
                  "20645476 183 17537181162765607844",
                  "20645477 70 18051969514021507295",
                  "20871998 184 18201151040575241838",
                  "20871998 22 18341902878442913182",
                  "21197605 99 15525473456939046955",
                  "21501502 16 18338520862517525613",
                  "22213442 358 18411982485501149774",
                  "22721475 48 18412546496126837860",
                  "22802520 49 17626112940523153926",
                  "23184049 29 18410009948740271423",
                  "2334 1 18266178507710344369",
                  "23402539 116 18125421034698141070",
                  "23419403 2 16902639941723883449",
                  "23463225 33 18338234976271863317",
                  "23552423 10 18262518220701050181",
                  "23557571 272 18129385887209115886",
                  "23559900 14 18196929964799013294",
                  "2748010 2 18410851096663123621",
                  "33824 294 17689151640347880891",
                  "34934 24 18337660936733774912",
                  "43471831 8 17904759234471579584",
                  "5493415 88 18338230565445711706",
                  "5902787 121 18335133215378544354",
                  "7364860 26 18198060476551133569",
                  "81228 2 18196376909521625976",
                  "8809292 202 18334015012010917579"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29493, 10, -2 },
                  { 455, 10, -2 },
                  { 308, 10, -2 },
                  { 76, 10, -2 },
                  { 75, 10, -2 },
                  { 75, 10, -2 },
                  { 8, 10, -2 },
                  { -24, 10, -1 },
                  { 0, 10, 0 },
                  { -29, 10, -2 },
                  { 1, 10, -2 },
                  { -26, 10, -2 },
                  { -3, 10, -1 },
                  { 7, 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 { 630653, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1644, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 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 {
          "20",
          "1 1.49",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.14",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.68",
          "20 0.15",
          "21 0.15",
          "25 0.5",
          "3 -0.65",
          "4 -0.65",
          "7 -0.01",
          "8 -0.15",
          "9 -0.14"
        }
      },
      {
        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 { 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "4 1 2 3 4 anion",
          "6 5 6 7 11 12 14 rings",
          "6 5 6 8 9 10 13 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}