PC-Compound ::= {
  id {
    id cid 997672
  },
  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 {
      br,
      s,
      f,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21
    },
    aid2 {
      23,
      6,
      8,
      22,
      8,
      9,
      11,
      8,
      10,
      7,
      9,
      12,
      24,
      25,
      26,
      11,
      13,
      27,
      14,
      15,
      16,
      17,
      18,
      28,
      19,
      29,
      20,
      30,
      21,
      31,
      22,
      32,
      22,
      33,
      23,
      34,
      23,
      35
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 81698, 10, -4 },
            { -10808, 10, -4 },
            { -67399, 10, -4 },
            { 2651, 10, -4 },
            { 16036, 10, -4 },
            { -18399, 10, -4 },
            { -32699, 10, -4 },
            { 4058, 10, -4 },
            { -9837, 10, -4 },
            { 22816, 10, -4 },
            { 14699, 10, -4 },
            { -42008, 10, -4 },
            { 36589, 10, -4 },
            { -47095, 10, -4 },
            { -45325, 10, -4 },
            { 44412, 10, -4 },
            { 42301, 10, -4 },
            { -55705, 10, -4 },
            { -53936, 10, -4 },
            { 57842, 10, -4 },
            { 55731, 10, -4 },
            { -59124, 10, -4 },
            { 63501, 10, -4 },
            { -34173, 10, -4 },
            { -35554, 10, -4 },
            { -11905, 10, -4 },
            { 16314, 10, -4 },
            { -4452, 10, -3 },
            { -41334, 10, -4 },
            { 40364, 10, -4 },
            { 36432, 10, -4 },
            { -59754, 10, -4 },
            { -566, 10, -2 },
            { 63769, 10, -4 },
            { 59987, 10, -4 }
          },
          y {
            { 1305, 10, -3 },
            { -1362, 10, -3 },
            { 2574, 10, -3 },
            { -8482, 10, -4 },
            { -5991, 10, -4 },
            { -14616, 10, -4 },
            { -18453, 10, -4 },
            { -9011, 10, -4 },
            { -1159, 10, -3 },
            { -3329, 10, -4 },
            { -4815, 10, -4 },
            { -6597, 10, -4 },
            { 509, 10, -4 },
            { -229, 10, -3 },
            { -196, 10, -4 },
            { -2859, 10, -4 },
            { 764, 10, -3 },
            { 8679, 10, -4 },
            { 10774, 10, -4 },
            { 877, 10, -4 },
            { 11375, 10, -4 },
            { 15212, 10, -4 },
            { 7994, 10, -4 },
            { -23866, 10, -4 },
            { -25698, 10, -4 },
            { -11438, 10, -4 },
            { -3582, 10, -4 },
            { -7313, 10, -4 },
            { -356, 10, -3 },
            { -8507, 10, -4 },
            { 1042, 10, -3 },
            { 12132, 10, -4 },
            { 15863, 10, -4 },
            { -1859, 10, -4 },
            { 16925, 10, -4 }
          },
          z {
            { 1554, 10, -4 },
            { -15906, 10, -4 },
            { 273, 10, -4 },
            { 5307, 10, -4 },
            { -12401, 10, -4 },
            { 199, 10, -4 },
            { 1583, 10, -4 },
            { -822, 10, -3 },
            { 1014, 10, -3 },
            { -65, 10, -3 },
            { 10477, 10, -4 },
            { 1223, 10, -4 },
            { -133, 10, -4 },
            { -10935, 10, -4 },
            { 13067, 10, -4 },
            { 10948, 10, -4 },
            { -10709, 10, -4 },
            { -11258, 10, -4 },
            { 12745, 10, -4 },
            { 11449, 10, -4 },
            { -10207, 10, -4 },
            { 583, 10, -4 },
            { 873, 10, -4 },
            { 11032, 10, -4 },
            { -6161, 10, -4 },
            { 20737, 10, -4 },
            { 21103, 10, -4 },
            { -20215, 10, -4 },
            { 22594, 10, -4 },
            { 1931, 10, -3 },
            { -19433, 10, -4 },
            { -20725, 10, -4 },
            { 21962, 10, -4 },
            { 20141, 10, -4 },
            { -18528, 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 "000F392800000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 554814, 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 { 30699, 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 16660363679687314213",
                "105312 117 17989489636665342959",
                "10533779 1 18194957449429530425",
                "10554248 39 18201995487402483270",
                "10906281 52 17531540857843082254",
                "11089746 13 18131625716621828034",
                "11181472 205 18340495487534914696",
                "11315181 36 17967529116978334599",
                "117890 112 18410011044125672026",
                "12236239 1 18335418002455554602",
                "125118 31 18338516460973223536",
                "12596602 18 17022907860743709481",
                "12670543 26 16272216270982961430",
                "13167372 99 18187364329205703740",
                "13257819 101 18272368633863389013",
                "13288520 33 9871752390846333123",
                "13540713 4 15768065029629661794",
                "13668630 136 9943536219579549352",
                "13673619 4 10953462938026837895",
                "14211702 104 10809607200425329600",
                "14251764 18 17676488384156951851",
                "14444916 359 15719108038306358450",
                "14729087 3 18272368694130204040",
                "14849402 71 15719973439429288300",
                "15048467 5 18260827116093706242",
                "15142383 8 18413669115791762528",
                "15183329 4 15267346201684130124",
                "15188451 53 13190637070168088209",
                "15238133 3 18260556644891922956",
                "15348495 7 15864361284386786000",
                "15352257 5 11674870083601200152",
                "15716309 27 11746943079196022555",
                "17093844 174 18270960258236949330",
                "17780758 139 13984660344095501079",
                "18222031 100 12247677145368782314",
                "18769570 83 18407760339270489793",
                "18927931 339 8286204946652201091",
                "190975 80 13335030433614827316",
                "20105231 36 15357696363017123066",
                "20281389 69 18335138708741767217",
                "20567600 247 10879999038430816340",
                "21054139 6 11455895754259587540",
                "21130935 74 17968372451250810706",
                "21150785 3 12751235917827784826",
                "21521239 73 13758351163520521652",
                "21623969 137 13767921313103276080",
                "21637258 2 9367343717473324019",
                "21709351 56 17060051596838713915",
                "21756936 100 18333450967532029779",
                "22122407 14 18188221999583387824",
                "22288116 15 16988552546539846557",
                "22393880 68 16056585569982871775",
                "23081809 10 18261666060762035306",
                "23522609 53 17023768804423569276",
                "23559900 14 14907895020495535658",
                "23569914 152 15261748390493168829",
                "23576562 1 17345178103173874692",
                "249057 25 17750240377374560415",
                "270888 7 18266459807464301633",
                "2767999 5 18272087192972128929",
                "2838139 119 18343016701170920081",
                "3103668 31 16628532925944259255",
                "312425 54 16081091467688509353",
                "3178227 256 14779264220640639968",
                "3663271 9 17458345268615934720",
                "397830 11 12035740863461547646",
                "406291 66 10738159883160912553",
                "465052 167 11314309443159400178",
                "5104073 3 16733826540191414008",
                "54039377 194 11815606524242866669",
                "5718773 13 10881985903930984169",
                "6328613 192 18339080492619918088",
                "636775 8 11241965950655793512",
                "7226269 152 18335138687388516433",
                "999808 66 12612749116626115376"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 46589, 10, -2 },
                { 2059, 10, -2 },
                { 17, 10, -1 },
                { 14, 10, -1 },
                { 1278, 10, -2 },
                { 46, 10, -2 },
                { -9, 10, -2 },
                { 1445, 10, -2 },
                { 85, 10, -2 },
                { -261, 10, -2 },
                { -11, 10, -2 },
                { -29, 10, -2 },
                { -1, 10, -1 },
                { -49, 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 { 1011106, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2612, 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,
            11,
            10,
            9,
            3,
            6,
            4,
            5,
            12,
            7,
            2,
            8
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "33",
        "1 -0.11",
        "10 0.17",
        "11 -0.3",
        "12 -0.14",
        "13 0.05",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.16",
        "20 -0.15",
        "21 -0.15",
        "22 0.19",
        "23 0.11",
        "26 0.15",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.19",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "4 0.33",
        "5 -0.57",
        "6 -0.04",
        "7 0.28",
        "8 0.24",
        "9 -0.18"
      }
    },
    {
      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 { 3, 10, 0 }
    },
    {
      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 {
        "6",
        "1 1 hydrophobe",
        "3 4 5 8 cation",
        "5 2 4 6 8 9 rings",
        "5 4 5 8 10 11 rings",
        "6 12 14 15 18 19 22 rings",
        "6 13 16 17 20 21 23 rings"
      }
    }
  },
  count {
    heavy-atom 23,
    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
  }
}