PC-Compounds ::= {
  {
    id {
      id cid 11303967
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        16,
        16,
        17,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        17,
        13,
        15,
        24,
        28,
        18,
        19,
        14,
        36,
        37,
        9,
        14,
        15,
        13,
        17,
        12,
        13,
        20,
        15,
        16,
        22,
        19,
        21,
        18,
        18,
        23,
        19,
        25,
        29,
        24,
        30,
        26,
        31,
        27,
        32,
        25,
        33,
        27,
        34,
        35,
        38,
        39,
        40
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          35,
          36,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { 425, 10, -4 },
              { -4221, 10, -4 },
              { 12025, 10, -4 },
              { -65774, 10, -4 },
              { 4248, 10, -3 },
              { -28393, 10, -4 },
              { 16103, 10, -4 },
              { 12828, 10, -4 },
              { -1597, 10, -4 },
              { -24303, 10, -4 },
              { 33498, 10, -4 },
              { -30647, 10, -4 },
              { -9605, 10, -4 },
              { 20516, 10, -4 },
              { 18899, 10, -4 },
              { 41445, 10, -4 },
              { -7946, 10, -4 },
              { 35372, 10, -4 },
              { -22764, 10, -4 },
              { -31945, 10, -4 },
              { -44626, 10, -4 },
              { 39409, 10, -4 },
              { 55337, 10, -4 },
              { -52197, 10, -4 },
              { -45864, 10, -4 },
              { 53241, 10, -4 },
              { 612, 10, -2 },
              { -72896, 10, -4 },
              { -27243, 10, -4 },
              { -49749, 10, -4 },
              { 33421, 10, -4 },
              { 61765, 10, -4 },
              { -51125, 10, -4 },
              { 57799, 10, -4 },
              { 71969, 10, -4 },
              { 6304, 10, -4 },
              { 22861, 10, -4 },
              { -83561, 10, -4 },
              { -71356, 10, -4 },
              { -70517, 10, -4 }
            },
            y {
              { -30999, 10, -4 },
              { 17066, 10, -4 },
              { 17957, 10, -4 },
              { 4752, 10, -4 },
              { -21805, 10, -4 },
              { -27615, 10, -4 },
              { -26578, 10, -4 },
              { -4259, 10, -4 },
              { -5363, 10, -4 },
              { 6078, 10, -4 },
              { 10319, 10, -4 },
              { -554, 10, -3 },
              { 6726, 10, -4 },
              { -1432, 10, -3 },
              { 8717, 10, -4 },
              { -28, 10, -4 },
              { -16477, 10, -4 },
              { -12725, 10, -4 },
              { -17401, 10, -4 },
              { 17295, 10, -4 },
              { -5986, 10, -4 },
              { 2237, 10, -3 },
              { 1621, 10, -4 },
              { 5199, 10, -4 },
              { 16827, 10, -4 },
              { 23993, 10, -4 },
              { 13627, 10, -4 },
              { 16545, 10, -4 },
              { 2649, 10, -3 },
              { -14976, 10, -4 },
              { 30614, 10, -4 },
              { -6317, 10, -4 },
              { 25873, 10, -4 },
              { 33343, 10, -4 },
              { 14886, 10, -4 },
              { -28273, 10, -4 },
              { -33335, 10, -4 },
              { 14409, 10, -4 },
              { 19022, 10, -4 },
              { 24936, 10, -4 }
            },
            z {
              { 9264, 10, -4 },
              { -7095, 10, -4 },
              { 805, 10, -3 },
              { 165, 10, -4 },
              { -1033, 10, -3 },
              { 9465, 10, -4 },
              { -9465, 10, -4 },
              { -547, 10, -4 },
              { 522, 10, -4 },
              { -2319, 10, -4 },
              { 2934, 10, -4 },
              { 1985, 10, -4 },
              { -3259, 10, -4 },
              { -5204, 10, -4 },
              { 3811, 10, -4 },
              { -186, 10, -3 },
              { 4653, 10, -4 },
              { -6114, 10, -4 },
              { 5678, 10, -4 },
              { -5803, 10, -4 },
              { 2825, 10, -4 },
              { 6958, 10, -4 },
              { -2659, 10, -4 },
              { -653, 10, -4 },
              { -4965, 10, -4 },
              { 6157, 10, -4 },
              { 1351, 10, -4 },
              { -3546, 10, -4 },
              { -9195, 10, -4 },
              { 6168, 10, -4 },
              { 10741, 10, -4 },
              { -6372, 10, -4 },
              { -7819, 10, -4 },
              { 9281, 10, -4 },
              { 724, 10, -4 },
              { -11251, 10, -4 },
              { -12826, 10, -4 },
              { -229, 10, -3 },
              { -14103, 10, -4 },
              { 3079, 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 "00AC7C1F00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1300094, 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 { 55937, 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 {
                  "10 15 18113620122415956105",
                  "10319926 262 18263350530309097754",
                  "10411042 1 17766000498397109614",
                  "10906281 52 18263096524925340396",
                  "11112241 14 17344612962771023128",
                  "11595378 159 16878210992293462884",
                  "12236239 1 15410901755700606408",
                  "12403259 415 18339090370865006442",
                  "12730499 353 18412548695287360418",
                  "12788726 201 16558476292428106969",
                  "12838862 33 18188754112188302813",
                  "13140716 1 18335416842276503026",
                  "13402501 40 18410292523102145705",
                  "13533116 47 17988923331883228105",
                  "13617811 41 18040158396880761573",
                  "14790565 3 18266463113892806937",
                  "15196674 1 18410856581167620434",
                  "15927050 60 18335135414502936411",
                  "17980427 23 17822854324163813124",
                  "18608769 82 18336549413095543035",
                  "20715895 44 18409730677308714904",
                  "21033648 29 18128805529685114288",
                  "21133410 32 16814959361551458998",
                  "21236236 1 18338232786487479787",
                  "21279426 13 18267867177229812285",
                  "21421861 104 17749654217924104978",
                  "21521721 280 18341336621928812899",
                  "21859007 373 17460295673347429708",
                  "22122407 14 17203341043351094129",
                  "221357 26 18272651199424519773",
                  "22149856 69 18263386754242737193",
                  "22182313 1 18338817696113105718",
                  "23559900 14 18411700997460111168",
                  "27425 322 17240768444835348888",
                  "3004659 81 18334016047999992270",
                  "335352 9 18342178861195305910",
                  "3380486 145 18196107731716857123",
                  "34797466 226 17775291543006435621",
                  "34934 24 18410007745422353871",
                  "350125 39 18408323297766359892",
                  "3545911 37 18410856568288110236",
                  "3633792 109 18340765941340882537",
                  "3680242 22 18263360287741811506",
                  "4073 2 18261396688781339618",
                  "4093350 32 17418097576798679415",
                  "4340502 62 18335138674234238300",
                  "495365 180 17989196062744426138",
                  "5104073 3 18335424547310461651",
                  "5265222 85 17979082910113013852",
                  "59755656 215 18410857646477785052",
                  "9709674 26 18411140263731245015",
                  "9995097 60 18412547647441888912"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54377, 10, -2 },
                  { 1455, 10, -2 },
                  { 302, 10, -2 },
                  { 87, 10, -2 },
                  { 811, 10, -2 },
                  { 141, 10, -2 },
                  { 0, 10, 0 },
                  { -924, 10, -2 },
                  { -7, 10, -1 },
                  { -85, 10, -2 },
                  { 36, 10, -2 },
                  { -27, 10, -2 },
                  { 2, 10, -1 },
                  { 199, 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 { 122945, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2851, 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 {
              2,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.14",
          "10 0.09",
          "11 0.09",
          "12 0.09",
          "13 0.47",
          "14 0.11",
          "15 0.47",
          "16 0.09",
          "17 0.15",
          "18 0.47",
          "19 0.47",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.28",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.4",
          "37 0.4",
          "4 -0.36",
          "5 -0.57",
          "6 -0.57",
          "7 -0.9",
          "8 0.01",
          "9 0.01"
        }
      },
      {
        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 { 2, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "6 10 12 20 21 24 25 rings",
          "6 11 16 22 23 26 27 rings",
          "6 8 11 14 15 16 18 rings",
          "6 9 10 12 13 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 5
    }
  }
}