PC-Compound ::= {
  id {
    id cid 4501427
  },
  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,
      cl,
      s,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      18,
      18,
      19,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      26,
      26,
      26
    },
    aid2 {
      20,
      24,
      25,
      17,
      11,
      12,
      7,
      17,
      35,
      25,
      36,
      25,
      26,
      37,
      10,
      11,
      15,
      13,
      17,
      16,
      13,
      14,
      27,
      20,
      21,
      18,
      28,
      19,
      29,
      19,
      30,
      31,
      22,
      23,
      32,
      24,
      33,
      24,
      34,
      38,
      39,
      40
    },
    order {
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      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 {
            { -22502, 10, -4 },
            { -69622, 10, -4 },
            { 60996, 10, -4 },
            { 21149, 10, -4 },
            { -15354, 10, -4 },
            { 26324, 10, -4 },
            { 3719, 10, -3 },
            { 47385, 10, -4 },
            { 81, 10, -2 },
            { 7206, 10, -4 },
            { -3586, 10, -4 },
            { -15792, 10, -4 },
            { -4907, 10, -4 },
            { -28756, 10, -4 },
            { 20216, 10, -4 },
            { -2693, 10, -4 },
            { 18667, 10, -4 },
            { 20824, 10, -4 },
            { 9353, 10, -4 },
            { -328, 10, -2 },
            { -37455, 10, -4 },
            { -45417, 10, -4 },
            { -5007, 10, -3 },
            { -54052, 10, -4 },
            { 48138, 10, -4 },
            { 57459, 10, -4 },
            { -5764, 10, -4 },
            { 29353, 10, -4 },
            { -11537, 10, -4 },
            { 30202, 10, -4 },
            { 9735, 10, -4 },
            { -3454, 10, -3 },
            { -48549, 10, -4 },
            { -56696, 10, -4 },
            { 2352, 10, -3 },
            { 36668, 10, -4 },
            { 39381, 10, -4 },
            { 66576, 10, -4 },
            { 59549, 10, -4 },
            { 53635, 10, -4 }
          },
          y {
            { 11551, 10, -4 },
            { 21839, 10, -4 },
            { 29352, 10, -4 },
            { 337, 10, -3 },
            { -16427, 10, -4 },
            { 10863, 10, -4 },
            { 18073, 10, -4 },
            { 14668, 10, -4 },
            { -16844, 10, -4 },
            { -3611, 10, -4 },
            { -2295, 10, -3 },
            { -3667, 10, -4 },
            { 3137, 10, -4 },
            { 2628, 10, -4 },
            { -2395, 10, -3 },
            { -36095, 10, -4 },
            { 3659, 10, -4 },
            { -37086, 10, -4 },
            { -43163, 10, -4 },
            { 977, 10, -3 },
            { 1477, 10, -4 },
            { 15703, 10, -4 },
            { 7409, 10, -4 },
            { 14523, 10, -4 },
            { 20309, 10, -4 },
            { 15464, 10, -4 },
            { 13393, 10, -4 },
            { -19467, 10, -4 },
            { -41081, 10, -4 },
            { -42548, 10, -4 },
            { -53409, 10, -4 },
            { -4033, 10, -4 },
            { 21257, 10, -4 },
            { 6407, 10, -4 },
            { 11984, 10, -4 },
            { 2182, 10, -3 },
            { 8819, 10, -4 },
            { 10498, 10, -4 },
            { 25944, 10, -4 },
            { 10436, 10, -4 }
          },
          z {
            { -242, 10, -2 },
            { -472, 10, -4 },
            { 5791, 10, -4 },
            { 24897, 10, -4 },
            { -2689, 10, -4 },
            { 3597, 10, -4 },
            { 7992, 10, -4 },
            { -12751, 10, -4 },
            { 2832, 10, -4 },
            { 7359, 10, -4 },
            { -2183, 10, -4 },
            { 178, 10, -3 },
            { 6851, 10, -4 },
            { 909, 10, -4 },
            { 3214, 10, -4 },
            { -6678, 10, -4 },
            { 12738, 10, -4 },
            { -1348, 10, -4 },
            { -63, 10, -2 },
            { -10416, 10, -4 },
            { 11795, 10, -4 },
            { -10845, 10, -4 },
            { 11366, 10, -4 },
            { 46, 10, -4 },
            { -13, 10, -3 },
            { -23154, 10, -4 },
            { 1032, 10, -3 },
            { 7038, 10, -4 },
            { -10604, 10, -4 },
            { -1037, 10, -4 },
            { -9881, 10, -4 },
            { 20711, 10, -4 },
            { -19661, 10, -4 },
            { 19925, 10, -4 },
            { -6084, 10, -4 },
            { 17408, 10, -4 },
            { -1484, 10, -3 },
            { -19733, 10, -4 },
            { -25444, 10, -4 },
            { -32069, 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 "0044AFB300000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 80926, 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 { 4728, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10165383 225 18341336690263447089",
                "10369192 42 18334582385786227580",
                "105312 117 18339079410324576156",
                "107951 10 18271534211907171782",
                "11823591 26 18411128164834759040",
                "12160290 23 17834927021840468666",
                "12293681 160 17775006816655261800",
                "12422481 6 17603301544654132988",
                "12788726 201 17766252646498086415",
                "12895836 83 18263933301062303468",
                "12895837 130 17536614137849150556",
                "13140716 1 18200011981158441835",
                "13540713 5 18268406045149195435",
                "13911987 19 18340477954671596233",
                "14790565 3 18271253741826162336",
                "15163728 17 18333740117303815292",
                "15183329 4 15482677878841273297",
                "15342168 16 18411692167645816525",
                "15961568 22 17748831795716226693",
                "167882 2 18411698747272288338",
                "16993427 108 10519435034956927436",
                "17980427 23 17386290999378520591",
                "1813 80 17199106604860663759",
                "18785283 64 18265326218547868163",
                "20554085 129 17845918707076955256",
                "21033648 29 18270109261907089336",
                "21120745 212 17326342523991239110",
                "23559900 14 18194959648093161139",
                "283562 15 17980183511744864267",
                "3411729 13 18260266313317958633",
                "3729539 64 18197238983300871062",
                "38570 142 17988374701772933657",
                "38695281 34 18410857685190304952",
                "458136 41 18341609287532252635",
                "46194498 28 18191866717604674999",
                "5252454 2 18340195362649356573",
                "57527293 21 17822002091505525299",
                "57527585 21 18116409498123284589",
                "59755656 520 17702685365680964363",
                "633830 44 17774709974048409384",
                "6669772 16 18272093799175480950",
                "77188 2 17619911660604312270"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 51686, 10, -2 },
                { 1339, 10, -2 },
                { 445, 10, -2 },
                { 169, 10, -2 },
                { 244, 10, -2 },
                { 545, 10, -2 },
                { -51, 10, -2 },
                { -1867, 10, -2 },
                { -167, 10, -2 },
                { -488, 10, -2 },
                { -1, 10, 0 },
                { -83, 10, -2 },
                { -87, 10, -2 },
                { 23, 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 { 1096394, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2934, 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 {
            2,
            44,
            56,
            32,
            4,
            54,
            48,
            22,
            41,
            18,
            25,
            5,
            28,
            53,
            50,
            13,
            49,
            1,
            55,
            14,
            45,
            58,
            37,
            38,
            34,
            43,
            29,
            42,
            15,
            52,
            10,
            33,
            40,
            36,
            26,
            31,
            47,
            19,
            46,
            51,
            11,
            24,
            23,
            27,
            57,
            7,
            21,
            39,
            17,
            20,
            3,
            30,
            16,
            12,
            35,
            9,
            6,
            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 {
        "35",
        "1 -0.18",
        "10 0.09",
        "11 0.31",
        "12 0.31",
        "13 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 0.54",
        "18 -0.15",
        "19 -0.15",
        "2 -0.18",
        "20 0.18",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 0.18",
        "25 0.5",
        "26 0.3",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.38",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.37",
        "36 0.37",
        "37 0.37",
        "4 -0.57",
        "5 -0.62",
        "6 -0.43",
        "7 -0.43",
        "8 -0.73"
      }
    },
    {
      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 { 6, 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 {
        "9",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 donor",
        "1 7 donor",
        "1 8 donor",
        "6 14 20 21 22 23 24 rings",
        "6 5 9 10 11 12 13 rings",
        "6 9 11 15 16 18 19 rings"
      }
    }
  },
  count {
    heavy-atom 26,
    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 10
  }
}