PC-Compounds ::= {
  {
    id {
      id cid 16755631
    },
    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 {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        21,
        21,
        21
      },
      aid2 {
        4,
        7,
        8,
        9,
        13,
        14,
        12,
        29,
        16,
        18,
        20,
        14,
        17,
        18,
        18,
        20,
        31,
        13,
        15,
        22,
        16,
        23,
        15,
        24,
        25,
        26,
        27,
        28,
        19,
        30,
        20,
        21,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 15,
        bottom 13,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 12,
        bottom 16,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 10,
        bottom 15,
        below 24,
        parity clockwise,
        type tetrahedral
      }
    },
    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 {
              { -35744, 10, -4 },
              { -4515, 10, -4 },
              { -9001, 10, -4 },
              { -27647, 10, -4 },
              { 36154, 10, -4 },
              { 38351, 10, -4 },
              { -39387, 10, -4 },
              { -25652, 10, -4 },
              { -47767, 10, -4 },
              { 16093, 10, -4 },
              { 37104, 10, -4 },
              { -9934, 10, -4 },
              { -15703, 10, -4 },
              { 7684, 10, -4 },
              { 3931, 10, -4 },
              { -22721, 10, -4 },
              { 1009, 10, -3 },
              { 30156, 10, -4 },
              { 16768, 10, -4 },
              { 31631, 10, -4 },
              { 10107, 10, -4 },
              { -15865, 10, -4 },
              { -22416, 10, -4 },
              { 1262, 10, -3 },
              { 3496, 10, -4 },
              { 1115, 10, -3 },
              { -16149, 10, -4 },
              { -31206, 10, -4 },
              { -18057, 10, -4 },
              { -681, 10, -4 },
              { 47248, 10, -4 },
              { 12678, 10, -4 },
              { -783, 10, -4 },
              { 1331, 10, -3 }
            },
            y {
              { -15378, 10, -4 },
              { 13318, 10, -4 },
              { 41634, 10, -4 },
              { -185, 10, -3 },
              { 17427, 10, -4 },
              { -28041, 10, -4 },
              { -22355, 10, -4 },
              { -23033, 10, -4 },
              { -10071, 10, -4 },
              { 566, 10, -3 },
              { -5254, 10, -4 },
              { 28879, 10, -4 },
              { 18695, 10, -4 },
              { 17173, 10, -4 },
              { 23525, 10, -4 },
              { 7127, 10, -4 },
              { -6721, 10, -4 },
              { 6783, 10, -4 },
              { -1822, 10, -3 },
              { -17851, 10, -4 },
              { -31449, 10, -4 },
              { 30129, 10, -4 },
              { 23257, 10, -4 },
              { 24543, 10, -4 },
              { 1602, 10, -3 },
              { 31201, 10, -4 },
              { 1781, 10, -4 },
              { 1096, 10, -3 },
              { 44531, 10, -4 },
              { -7096, 10, -4 },
              { -469, 10, -3 },
              { -35554, 10, -4 },
              { -30703, 10, -4 },
              { -3856, 10, -3 }
            },
            z {
              { 583, 10, -4 },
              { 10022, 10, -4 },
              { -717, 10, -4 },
              { 553, 10, -3 },
              { 4044, 10, -4 },
              { -2483, 10, -4 },
              { 13654, 10, -4 },
              { -7926, 10, -4 },
              { -717, 10, -3 },
              { 2011, 10, -4 },
              { 777, 10, -4 },
              { -7025, 10, -4 },
              { 2709, 10, -4 },
              { 3529, 10, -4 },
              { -976, 10, -3 },
              { -4285, 10, -4 },
              { 121, 10, -4 },
              { 2402, 10, -4 },
              { -1431, 10, -4 },
              { -113, 10, -3 },
              { -3456, 10, -4 },
              { -16133, 10, -4 },
              { 10069, 10, -4 },
              { 9975, 10, -4 },
              { -17745, 10, -4 },
              { -12724, 10, -4 },
              { -11182, 10, -4 },
              { -10055, 10, -4 },
              { 1324, 10, -4 },
              { -33, 10, -4 },
              { 1026, 10, -4 },
              { -13275, 10, -4 },
              { -2878, 10, -4 },
              { 423, 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 "00FFABAF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 528875, 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 { 60944, 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 {
                  "10616163 171 18339362955032463638",
                  "10967382 1 18267020755165955766",
                  "116883 192 18336824200106644517",
                  "12500047 106 17759802538017268180",
                  "12506688 2 18413670222880618041",
                  "12553582 1 18337125530743226451",
                  "12596599 1 17703242809470812655",
                  "13004483 165 18338787936574361843",
                  "13140716 1 18339083691900581170",
                  "138480 1 14951809046456215125",
                  "14178342 30 18123173620557774664",
                  "14223421 5 18340763733062365670",
                  "14251705 54 18408889572177286659",
                  "14251757 5 16972260768676307718",
                  "14790565 3 17905334274674069292",
                  "14863182 85 18265062507798129846",
                  "15422964 175 18409443721763882525",
                  "17357779 13 18338502084957392295",
                  "19591789 44 17039803226719219941",
                  "20645477 70 17901937866882276943",
                  "21665056 4 17687744939563085997",
                  "221490 88 18339646633870884914",
                  "23557571 272 18261098656468553096",
                  "23558518 356 18188496744446169760",
                  "23559900 14 18267573616478874568",
                  "238 59 15949611566480730933",
                  "2748010 2 18411409609973194524",
                  "2871803 45 18409162195120905287",
                  "350125 39 18412824682050143448",
                  "46194498 28 17677321857637683877",
                  "474229 33 18338793550360498408",
                  "6443956 14 18337389443815240573",
                  "81228 2 18188776033189698161",
                  "8809292 202 18121220883295476058",
                  "9709674 26 18053378803784591734"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 3791, 10, -1 },
                  { 704, 10, -2 },
                  { 442, 10, -2 },
                  { 86, 10, -2 },
                  { 172, 10, -2 },
                  { 132, 10, -2 },
                  { -4, 10, -2 },
                  { -548, 10, -2 },
                  { -3, 10, -1 },
                  { 65, 10, -2 },
                  { 51, 10, -2 },
                  { 46, 10, -2 },
                  { -1, 10, -2 },
                  { 64, 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 { 778014, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2195, 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,
              24,
              39,
              35,
              31,
              19,
              18,
              5,
              28,
              42,
              25,
              10,
              40,
              13,
              32,
              12,
              37,
              16,
              38,
              33,
              7,
              34,
              20,
              29,
              2,
              36,
              27,
              4,
              23,
              9,
              21,
              11,
              6,
              17,
              14,
              26,
              15,
              3,
              41,
              30,
              22,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 1.37",
          "10 -0.47",
          "11 -0.49",
          "12 0.28",
          "13 0.28",
          "14 0.58",
          "16 0.28",
          "17 -0.04",
          "18 0.69",
          "19 -0.12",
          "2 -0.56",
          "20 0.62",
          "21 0.14",
          "29 0.4",
          "3 -0.68",
          "30 0.15",
          "31 0.37",
          "4 -0.55",
          "5 -0.57",
          "6 -0.57",
          "7 -1.03",
          "8 -1.03",
          "9 -1.03"
        }
      },
      {
        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 { 5, 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 {
          "12",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 1 7 8 9 anion",
          "5 2 12 13 14 15 rings",
          "6 10 11 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}