PC-Compounds ::= {
  {
    id {
      id cid 25161713
    },
    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,
        40,
        41,
        42,
        43,
        44
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        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,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        15,
        17,
        14,
        6,
        6,
        12,
        13,
        14,
        24,
        8,
        9,
        25,
        26,
        10,
        27,
        28,
        11,
        29,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        35,
        36,
        37,
        38,
        15,
        16,
        18,
        39,
        18,
        19,
        40,
        20,
        21,
        22,
        41,
        23,
        42,
        24,
        43,
        24,
        44
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 5119, 10, -4 },
              { 35302, 10, -4 },
              { -65351, 10, -4 },
              { -54349, 10, -4 },
              { 33794, 10, -4 },
              { -54619, 10, -4 },
              { 25539, 10, -4 },
              { 40745, 10, -4 },
              { 20253, 10, -4 },
              { 47881, 10, -4 },
              { 27187, 10, -4 },
              { 4725, 10, -3 },
              { 26527, 10, -4 },
              { 29076, 10, -4 },
              { 15626, 10, -4 },
              { 11288, 10, -4 },
              { -6054, 10, -4 },
              { -2792, 10, -4 },
              { -18404, 10, -4 },
              { -30459, 10, -4 },
              { -18349, 10, -4 },
              { -42459, 10, -4 },
              { -30348, 10, -4 },
              { -42403, 10, -4 },
              { 21828, 10, -4 },
              { 21011, 10, -4 },
              { 45124, 10, -4 },
              { 42875, 10, -4 },
              { 9532, 10, -4 },
              { 21036, 10, -4 },
              { 58456, 10, -4 },
              { 43955, 10, -4 },
              { 22236, 10, -4 },
              { 37512, 10, -4 },
              { 51443, 10, -4 },
              { 53652, 10, -4 },
              { 1609, 10, -3 },
              { 31161, 10, -4 },
              { 17473, 10, -4 },
              { -9574, 10, -4 },
              { -30829, 10, -4 },
              { -9165, 10, -4 },
              { -51659, 10, -4 },
              { -29927, 10, -4 }
            },
            y {
              { -9633, 10, -4 },
              { -18021, 10, -4 },
              { 5796, 10, -4 },
              { 2407, 10, -3 },
              { -25, 10, -2 },
              { 11841, 10, -4 },
              { 24705, 10, -4 },
              { 25796, 10, -4 },
              { 26098, 10, -4 },
              { 12385, 10, -4 },
              { 17774, 10, -4 },
              { 2672, 10, -4 },
              { 2659, 10, -4 },
              { -12866, 10, -4 },
              { -18197, 10, -4 },
              { -30835, 10, -4 },
              { -16882, 10, -4 },
              { -29979, 10, -4 },
              { -9578, 10, -4 },
              { -16085, 10, -4 },
              { 4027, 10, -4 },
              { -8989, 10, -4 },
              { 11124, 10, -4 },
              { 4616, 10, -4 },
              { 15472, 10, -4 },
              { 3282, 10, -3 },
              { 31312, 10, -4 },
              { 31808, 10, -4 },
              { 23773, 10, -4 },
              { 36648, 10, -4 },
              { 14498, 10, -4 },
              { 754, 10, -3 },
              { 19958, 10, -4 },
              { 2115, 10, -3 },
              { 7103, 10, -4 },
              { -5917, 10, -4 },
              { -476, 10, -4 },
              { -2247, 10, -4 },
              { -39587, 10, -4 },
              { -38025, 10, -4 },
              { -26673, 10, -4 },
              { 9445, 10, -4 },
              { -14384, 10, -4 },
              { 21711, 10, -4 }
            },
            z {
              { 229, 10, -3 },
              { 13138, 10, -4 },
              { -974, 10, -4 },
              { 4208, 10, -4 },
              { -4362, 10, -4 },
              { 1417, 10, -4 },
              { 6806, 10, -4 },
              { 8128, 10, -4 },
              { -7483, 10, -4 },
              { 10064, 10, -4 },
              { -18254, 10, -4 },
              { -1745, 10, -4 },
              { -16077, 10, -4 },
              { 386, 10, -3 },
              { 1361, 10, -4 },
              { -1909, 10, -4 },
              { -417, 10, -4 },
              { -3063, 10, -4 },
              { 49, 10, -4 },
              { -2575, 10, -4 },
              { 3127, 10, -4 },
              { -2124, 10, -4 },
              { 358, 10, -3 },
              { 954, 10, -4 },
              { 11384, 10, -4 },
              { 12659, 10, -4 },
              { -265, 10, -4 },
              { 17068, 10, -4 },
              { -7468, 10, -4 },
              { -10416, 10, -4 },
              { 12094, 10, -4 },
              { 19089, 10, -4 },
              { -27809, 10, -4 },
              { -19568, 10, -4 },
              { -10831, 10, -4 },
              { 641, 10, -4 },
              { -16166, 10, -4 },
              { -24733, 10, -4 },
              { -3297, 10, -4 },
              { -553, 10, -3 },
              { -5002, 10, -4 },
              { 5241, 10, -4 },
              { -4224, 10, -4 },
              { 6013, 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 "017FEFF100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 58176, 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 { 35605, 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 {
                  "10411042 1 17691406304557333382",
                  "11370993 70 18341047535879897072",
                  "12107183 9 18337094762230709736",
                  "12173636 292 18196090168878581111",
                  "12403259 118 18115027536054324731",
                  "12422481 6 17822000974365973429",
                  "12633257 1 16588021359313795664",
                  "12769317 202 18341321202553348633",
                  "12778500 126 14418405543048379029",
                  "12925494 130 18338237038843297929",
                  "13140716 1 18408601470060848171",
                  "13583140 156 17168693249910867291",
                  "13878862 14 18043509660997889573",
                  "13965767 371 18188472675654833392",
                  "14251764 38 18124594438261982004",
                  "14251764 75 18267882729343827465",
                  "14528608 73 18342736312994729463",
                  "14790565 3 18342177786794404081",
                  "15238133 3 18335423517309646348",
                  "15420108 30 18198603610575529642",
                  "16760501 71 18410580570206858281",
                  "17810953 82 18409731746381181109",
                  "17834072 32 18412825798066654019",
                  "17980427 23 18128509670773361870",
                  "20715895 44 18339357462138784641",
                  "21033648 144 18260536857829890911",
                  "21033648 29 18200020876398857968",
                  "21298829 104 18412546487701213345",
                  "21304253 335 18409166640723098316",
                  "21864079 5 18341331179646488503",
                  "22149856 69 18198364922242221139",
                  "23227448 37 18200028589516926207",
                  "23558518 356 17973722768819857450",
                  "23559900 14 18198062478412660039",
                  "245318 6 17970078926723161181",
                  "335352 9 18411982460432972750",
                  "338550 245 18335985375550336901",
                  "3472631 163 18202562895310099501",
                  "34797466 226 17632864131349576429",
                  "3680242 22 18337955584443923625",
                  "474 4 18187089450955913835",
                  "5104073 3 18333735698078003651",
                  "513532 50 18131078108571241494",
                  "6328613 192 18190466155135897796",
                  "7064713 232 18336262439695562652",
                  "7832392 63 18337669840982000110",
                  "7970288 3 8934734287567095824",
                  "8509985 295 18259981574561838944",
                  "9981440 41 18336827605994995115"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46047, 10, -2 },
                  { 1189, 10, -2 },
                  { 349, 10, -2 },
                  { 108, 10, -2 },
                  { 1295, 10, -2 },
                  { 53, 10, -2 },
                  { -31, 10, -2 },
                  { -803, 10, -2 },
                  { 142, 10, -2 },
                  { -121, 10, -2 },
                  { 17, 10, -2 },
                  { -133, 10, -2 },
                  { -37, 10, -2 },
                  { -52, 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 { 981843, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2523, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              22,
              43,
              48,
              45,
              3,
              5,
              8,
              21,
              35,
              7,
              14,
              42,
              15,
              29,
              44,
              41,
              47,
              39,
              25,
              24,
              33,
              12,
              11,
              36,
              40,
              37,
              34,
              28,
              46,
              38,
              13,
              20,
              16,
              18,
              17,
              30,
              31,
              26,
              4,
              19,
              10,
              27,
              9,
              23,
              6,
              32,
              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 {
          "25",
          "1 -0.28",
          "12 0.3",
          "13 0.3",
          "14 0.71",
          "15 0.05",
          "16 -0.15",
          "17 0.09",
          "18 -0.15",
          "19 0.05",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.13",
          "3 -0.52",
          "39 0.15",
          "4 -0.52",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.66",
          "6 0.91"
        }
      },
      {
        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 { 56, 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 2 acceptor",
          "1 3 acceptor",
          "1 3 anion",
          "1 4 acceptor",
          "5 1 15 16 17 18 rings",
          "6 19 20 21 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}