PC-Compound ::= {
  id {
    id cid 52988261
  },
  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
    },
    element {
      o,
      n,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      6,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14
    },
    aid2 {
      5,
      3,
      14,
      21,
      5,
      9,
      15,
      5,
      7,
      10,
      7,
      8,
      12,
      16,
      11,
      13,
      17,
      18,
      19,
      11,
      20,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 2,
      top 5,
      bottom 9,
      below 15,
      parity any,
      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
      },
      conformers {
        {
          x {
            { 17199, 10, -4 },
            { 3354, 10, -3 },
            { 25571, 10, -4 },
            { 287, 10, -4 },
            { 14233, 10, -4 },
            { -2263, 10, -3 },
            { -9254, 10, -4 },
            { -26463, 10, -4 },
            { 34454, 10, -4 },
            { -3547, 10, -4 },
            { -16922, 10, -4 },
            { -32667, 10, -4 },
            { -40725, 10, -4 },
            { 26927, 10, -4 },
            { 21697, 10, -4 },
            { -6281, 10, -4 },
            { 28555, 10, -4 },
            { 42371, 10, -4 },
            { 39195, 10, -4 },
            { 3503, 10, -4 },
            { 42638, 10, -4 },
            { -19754, 10, -4 },
            { -40297, 10, -4 },
            { -37472, 10, -4 },
            { -28039, 10, -4 },
            { -44282, 10, -4 },
            { -47068, 10, -4 },
            { -42025, 10, -4 },
            { 25452, 10, -4 },
            { 33166, 10, -4 },
            { 17275, 10, -4 }
          },
          y {
            { 14363, 10, -4 },
            { 2305, 10, -4 },
            { -5238, 10, -4 },
            { 484, 10, -4 },
            { 3886, 10, -4 },
            { 7313, 10, -4 },
            { 10585, 10, -4 },
            { -6061, 10, -4 },
            { -9701, 10, -4 },
            { -1289, 10, -3 },
            { -16162, 10, -4 },
            { 18301, 10, -4 },
            { -9808, 10, -4 },
            { 2624, 10, -4 },
            { -14275, 10, -4 },
            { 21021, 10, -4 },
            { -15036, 10, -4 },
            { -16436, 10, -4 },
            { -1187, 10, -4 },
            { -21047, 10, -4 },
            { -2164, 10, -4 },
            { -26633, 10, -4 },
            { 17474, 10, -4 },
            { 18017, 10, -4 },
            { 28177, 10, -4 },
            { -5641, 10, -4 },
            { -6217, 10, -4 },
            { -20673, 10, -4 },
            { -7434, 10, -4 },
            { 8164, 10, -4 },
            { 7764, 10, -4 }
          },
          z {
            { -11771, 10, -4 },
            { 9218, 10, -4 },
            { -476, 10, -4 },
            { -3303, 10, -4 },
            { -5642, 10, -4 },
            { 153, 10, -4 },
            { -2077, 10, -4 },
            { 1159, 10, -4 },
            { -12017, 10, -4 },
            { -2297, 10, -4 },
            { -65, 10, -4 },
            { 1421, 10, -4 },
            { 3534, 10, -4 },
            { 22162, 10, -4 },
            { 4301, 10, -4 },
            { -2808, 10, -4 },
            { -19553, 10, -4 },
            { -8558, 10, -4 },
            { -17037, 10, -4 },
            { -3554, 10, -4 },
            { 10369, 10, -4 },
            { 613, 10, -4 },
            { -6387, 10, -4 },
            { 11255, 10, -4 },
            { 376, 10, -4 },
            { 13012, 10, -4 },
            { -4635, 10, -4 },
            { 4096, 10, -4 },
            { 26236, 10, -4 },
            { 2925, 10, -3 },
            { 21709, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.04.04"
              },
              value sval "0328896500000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 35246, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 20297, 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 {
                "10130415 120 18187645859758266611",
                "10608611 8 18130784551303075744",
                "10922523 26 18272095963237442383",
                "11132069 177 18413671318608792931",
                "12032990 46 18337685190873343247",
                "12251169 10 18335136531098291986",
                "124424 183 17417811682617060458",
                "12500047 106 18201715133201103222",
                "12507560 40 18131066030896292616",
                "12932764 1 17418376917134413454",
                "13296908 3 18273496758188672470",
                "13380535 76 18337393717492011071",
                "13581323 91 18413387665608929015",
                "14144814 61 18113617880437330286",
                "14178342 30 18335127670544214226",
                "14325111 11 18410300198329873797",
                "15219456 202 17846776299949515410",
                "15375462 189 17167860829514268504",
                "16945 1 18187081719924870095",
                "17804303 29 18271249300988187974",
                "18186145 218 16128657448580580156",
                "19049666 15 17916868997931115242",
                "19422 9 17603872178203754554",
                "19786989 88 15697998565186356612",
                "20361792 2 16950552290474924574",
                "20510252 161 18344150289047909577",
                "20559304 39 18335708290087809260",
                "20645477 70 14490463188472615386",
                "20715346 28 18131348605131449478",
                "21501925 9 18334571386453538197",
                "21639500 275 15410315741651506352",
                "22096605 113 16271342184977106400",
                "22445834 79 17749380468828564338",
                "2255824 54 17168434869110009052",
                "22892500 29 17274811412264410536",
                "23402539 116 18341886416529509271",
                "23463225 33 18260834786725974887",
                "23557571 272 18059570325743990827",
                "23559900 14 18272090440510606870",
                "23598291 2 17676783006012712420",
                "2748010 2 18267315222751221959",
                "3248919 1 18408881862557788959",
                "3286 77 17346324786284511615",
                "369184 2 17203889669187356775",
                "43471831 8 18261110721359066755",
                "474 4 16807590614925412852",
                "5374978 207 18337110176414569489",
                "57812782 119 17988924444311380295",
                "69090 78 17775562061537664703",
                "7364860 26 18268158732753346476",
                "74978 22 18040722505789017166",
                "77492 1 17530965773905098368",
                "8030462 33 16660366982480241524",
                "90316 7 17895465930344712117"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 27726, 10, -2 },
                { 665, 10, -2 },
                { 161, 10, -2 },
                { 124, 10, -2 },
                { 26, 10, -2 },
                { 8, 10, -2 },
                { -58, 10, -2 },
                { -33, 10, -2 },
                { -99, 10, -2 },
                { 106, 10, -2 },
                { 16, 10, -2 },
                { -157, 10, -2 },
                { 23, 10, -2 },
                { 6, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 565414, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1636, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.04.04"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            2,
            25,
            10,
            40,
            9,
            34,
            28,
            45,
            14,
            41,
            31,
            5,
            24,
            46,
            35,
            33,
            22,
            39,
            37,
            29,
            3,
            19,
            44,
            18,
            42,
            32,
            23,
            4,
            30,
            21,
            7,
            43,
            15,
            11,
            20,
            1,
            13,
            12,
            38,
            16,
            8,
            36,
            26,
            6,
            17,
            27
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "17",
        "1 -0.57",
        "10 -0.15",
        "11 -0.15",
        "12 0.14",
        "13 0.14",
        "14 0.27",
        "16 0.15",
        "2 -0.9",
        "20 0.15",
        "21 0.36",
        "22 0.15",
        "3 0.33",
        "4 0.09",
        "5 0.42",
        "6 -0.14",
        "7 -0.15",
        "8 -0.14"
      }
    },
    {
      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 {
        "4",
        "1 1 acceptor",
        "1 2 cation",
        "1 2 donor",
        "6 4 6 7 8 10 11 rings"
      }
    }
  },
  count {
    heavy-atom 14,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 9
  }
}