PC-Compound ::= {
  id {
    id cid 24316
  },
  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
    },
    element {
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      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,
      1,
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      6,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      20,
      21
    },
    aid2 {
      3,
      4,
      6,
      7,
      15,
      17,
      14,
      18,
      16,
      30,
      33,
      22,
      17,
      19,
      20,
      19,
      23,
      32,
      20,
      21,
      22,
      23,
      23,
      34,
      35,
      15,
      16,
      24,
      18,
      25,
      17,
      26,
      27,
      28,
      29,
      21,
      31,
      22
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 3,
      top 16,
      bottom 15,
      below 24,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 2,
      top 14,
      bottom 18,
      below 25,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 5,
      top 17,
      bottom 14,
      below 26,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 2,
      top 9,
      bottom 16,
      below 27,
      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,
        35
      },
      conformers {
        {
          x {
            { 47463, 10, -4 },
            { 10802, 10, -4 },
            { 33914, 10, -4 },
            { 46751, 10, -4 },
            { 13268, 10, -4 },
            { 45195, 10, -4 },
            { 60135, 10, -4 },
            { -49392, 10, -4 },
            { -9455, 10, -4 },
            { -28232, 10, -4 },
            { -20541, 10, -4 },
            { -49024, 10, -4 },
            { -47364, 10, -4 },
            { 22135, 10, -4 },
            { 23936, 10, -4 },
            { 9796, 10, -4 },
            { 1666, 10, -4 },
            { 34235, 10, -4 },
            { -22359, 10, -4 },
            { -8829, 10, -4 },
            { -29027, 10, -4 },
            { -43207, 10, -4 },
            { -41866, 10, -4 },
            { 19763, 10, -4 },
            { 27433, 10, -4 },
            { 4674, 10, -4 },
            { -2553, 10, -4 },
            { 31404, 10, -4 },
            { 35411, 10, -4 },
            { 4996, 10, -4 },
            { 363, 10, -4 },
            { -23302, 10, -4 },
            { 37326, 10, -4 },
            { -57213, 10, -4 },
            { -41763, 10, -4 }
          },
          y {
            { 1218, 10, -4 },
            { 711, 10, -4 },
            { -7234, 10, -4 },
            { 4984, 10, -4 },
            { -24765, 10, -4 },
            { 15387, 10, -4 },
            { -5746, 10, -4 },
            { 20742, 10, -4 },
            { 2566, 10, -4 },
            { -1276, 10, -3 },
            { 21473, 10, -4 },
            { -2231, 10, -4 },
            { -25501, 10, -4 },
            { -2391, 10, -4 },
            { -1712, 10, -4 },
            { -11057, 10, -4 },
            { -6275, 10, -4 },
            { 8801, 10, -4 },
            { -769, 10, -4 },
            { 16222, 10, -4 },
            { 10771, 10, -4 },
            { 10502, 10, -4 },
            { -12938, 10, -4 },
            { 7508, 10, -4 },
            { -11385, 10, -4 },
            { -10076, 10, -4 },
            { -14632, 10, -4 },
            { 18756, 10, -4 },
            { 9484, 10, -4 },
            { -29877, 10, -4 },
            { 21795, 10, -4 },
            { -21371, 10, -4 },
            { 20826, 10, -4 },
            { -26989, 10, -4 },
            { -33651, 10, -4 }
          },
          z {
            { -6493, 10, -4 },
            { 16423, 10, -4 },
            { -964, 10, -3 },
            { 9302, 10, -4 },
            { -2926, 10, -4 },
            { -13992, 10, -4 },
            { -10561, 10, -4 },
            { -682, 10, -3 },
            { 403, 10, -3 },
            { 2021, 10, -4 },
            { -783, 10, -4 },
            { -3768, 10, -4 },
            { -406, 10, -4 },
            { -3598, 10, -4 },
            { 11423, 10, -4 },
            { -4649, 10, -4 },
            { 7533, 10, -4 },
            { 15033, 10, -4 },
            { 1713, 10, -4 },
            { 2398, 10, -4 },
            { -1203, 10, -4 },
            { -4184, 10, -4 },
            { -855, 10, -4 },
            { -77, 10, -2 },
            { 15303, 10, -4 },
            { -14268, 10, -4 },
            { 13231, 10, -4 },
            { 11455, 10, -4 },
            { 25893, 10, -4 },
            { -3013, 10, -4 },
            { 3601, 10, -4 },
            { 4146, 10, -4 },
            { -11841, 10, -4 },
            { -2311, 10, -4 },
            { 1844, 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 "00005EFC00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 482387, 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 { 71389, 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 {
                "10366900 7 17916856942285099393",
                "10498660 4 18410290293977319297",
                "11089746 13 17240203257594116284",
                "12236239 1 17458060452101926274",
                "12390115 104 18056481652270923513",
                "12403259 415 18201998863209665872",
                "12507557 5 11746939776429709647",
                "12616971 3 17095794438971822888",
                "12788726 201 16915102798935249585",
                "128620 24 18342737429148052212",
                "13224815 77 18343298154477225955",
                "13533116 47 16370997478302321520",
                "14350574 20 17561090219848885878",
                "14528608 73 17894914065949346884",
                "15142383 8 14548471192924163650",
                "15375358 24 18341883074823172705",
                "15961568 22 18189610713166752236",
                "16988056 13 14800341454265157109",
                "17349148 13 17822012025115930198",
                "17844677 252 16917069970744034545",
                "17980427 23 17749395887882314229",
                "18186145 218 17703793617740884090",
                "18681886 176 18336265738742129172",
                "20645477 56 18335979767129981229",
                "20645477 70 17060050411253712741",
                "20871999 31 18408319995563951415",
                "21267235 1 18409735101610287539",
                "22393880 68 18341895156144696510",
                "2297311 6 18341618126738263585",
                "23402539 116 18260545627926223038",
                "23557571 272 18412552015492116263",
                "23559900 14 18268705022175074938",
                "2838139 119 17531540857816806692",
                "296302 2 16008749099922507633",
                "3323516 105 17846780723892489410",
                "3472631 163 17968374546762087325",
                "34797466 226 18272098235322822628",
                "34934 24 18336536124171043993",
                "3545911 37 18411419475681956405",
                "4325135 7 18186521012202794725",
                "474 4 16950292835932885540",
                "4990 188 17632579340452404108",
                "5104073 3 18341891853414969411",
                "542803 24 17603303734802506305",
                "59755656 215 18341333293266426582",
                "67856867 119 18260259721039167794",
                "7495541 125 17989489641097050290",
                "9709674 26 18199464377317944871"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 41119, 10, -2 },
                { 1205, 10, -2 },
                { 201, 10, -2 },
                { 114, 10, -2 },
                { 225, 10, -2 },
                { 32, 10, -2 },
                { -2, 10, -1 },
                { -36, 10, -2 },
                { 336, 10, -2 },
                { -226, 10, -2 },
                { 28, 10, -2 },
                { 147, 10, -2 },
                { -19, 10, -2 },
                { 58, 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 { 894233, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2259, 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 {
            1,
            9,
            4,
            2,
            7,
            5,
            8,
            6,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "29",
        "1 1.51",
        "10 -0.53",
        "11 -0.57",
        "12 -0.66",
        "13 -0.85",
        "14 0.28",
        "15 0.28",
        "16 0.28",
        "17 0.54",
        "18 0.28",
        "19 -0.07",
        "2 -0.56",
        "20 0.04",
        "21 0.14",
        "22 0.87",
        "23 0.55",
        "3 -0.55",
        "30 0.4",
        "31 0.15",
        "32 0.4",
        "33 0.5",
        "34 0.4",
        "35 0.4",
        "4 -0.55",
        "5 -0.68",
        "6 -0.77",
        "7 -0.7",
        "8 -0.57",
        "9 0.05"
      }
    },
    {
      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 { 22, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "14",
        "1 10 donor",
        "1 12 donor",
        "1 13 donor",
        "1 2 acceptor",
        "1 5 acceptor",
        "1 5 donor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 acceptor",
        "3 9 11 20 cation",
        "5 2 14 15 16 17 rings",
        "5 9 11 19 20 21 rings",
        "6 1 3 4 14 15 18 rings",
        "6 10 12 19 21 22 23 rings"
      }
    }
  },
  count {
    heavy-atom 23,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}