PC-Compound ::= {
  id {
    id cid 1901377
  },
  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
    },
    element {
      s,
      s,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      9,
      9,
      9,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      18
    },
    aid2 {
      13,
      17,
      10,
      8,
      11,
      8,
      9,
      10,
      10,
      11,
      22,
      8,
      11,
      12,
      14,
      19,
      20,
      13,
      21,
      15,
      18,
      23,
      16,
      24,
      17,
      25,
      26,
      27,
      28
    },
    order {
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 7,
      ltop 8,
      lbottom 11,
      right 12,
      rtop 21,
      rbottom 13,
      parity opposite,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { -36608, 10, -4 },
            { 32954, 10, -4 },
            { 1116, 10, -3 },
            { -15389, 10, -4 },
            { 21229, 10, -4 },
            { 7429, 10, -4 },
            { -2919, 10, -4 },
            { 10302, 10, -4 },
            { 34605, 10, -4 },
            { 20232, 10, -4 },
            { -4537, 10, -4 },
            { -13905, 10, -4 },
            { -2717, 10, -3 },
            { 40619, 10, -4 },
            { -33644, 10, -4 },
            { -46805, 10, -4 },
            { -49714, 10, -4 },
            { 52164, 10, -4 },
            { 33671, 10, -4 },
            { 40953, 10, -4 },
            { -13139, 10, -4 },
            { 6777, 10, -4 },
            { 35316, 10, -4 },
            { -29333, 10, -4 },
            { -53785, 10, -4 },
            { -58906, 10, -4 },
            { 5603, 10, -3 },
            { 57979, 10, -4 }
          },
          y {
            { 234, 10, -3 },
            { -23842, 10, -4 },
            { 22336, 10, -4 },
            { -16317, 10, -4 },
            { 1228, 10, -4 },
            { -17795, 10, -4 },
            { 3688, 10, -4 },
            { 10148, 10, -4 },
            { 6894, 10, -4 },
            { -1277, 10, -3 },
            { -10889, 10, -4 },
            { 11373, 10, -4 },
            { 6432, 10, -4 },
            { 10335, 10, -4 },
            { 4431, 10, -4 },
            { -629, 10, -4 },
            { -2239, 10, -4 },
            { 5276, 10, -4 },
            { 16144, 10, -4 },
            { 273, 10, -4 },
            { 22143, 10, -4 },
            { -27867, 10, -4 },
            { 17448, 10, -4 },
            { 643, 10, -3 },
            { -2973, 10, -4 },
            { -5889, 10, -4 },
            { 8208, 10, -4 },
            { -1749, 10, -4 }
          },
          z {
            { 12871, 10, -4 },
            { 2647, 10, -4 },
            { 5413, 10, -4 },
            { -1942, 10, -4 },
            { 4158, 10, -4 },
            { 452, 10, -4 },
            { 1722, 10, -4 },
            { 3941, 10, -4 },
            { 63, 10, -2 },
            { 2462, 10, -4 },
            { -113, 10, -4 },
            { 1353, 10, -4 },
            { -704, 10, -4 },
            { -6919, 10, -4 },
            { -12563, 10, -4 },
            { -10521, 10, -4 },
            { 2847, 10, -4 },
            { -11402, 10, -4 },
            { 12116, 10, -4 },
            { 12258, 10, -4 },
            { 265, 10, -3 },
            { -76, 10, -3 },
            { -13205, 10, -4 },
            { -22295, 10, -4 },
            { -18454, 10, -4 },
            { 7205, 10, -4 },
            { -21102, 10, -4 },
            { -554, 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 "001D034100000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 478567, 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 { 40596, 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 18333448776882255657",
                "10980938 120 18411976936392977386",
                "11471102 20 18411131429030762491",
                "11796584 16 14333136264419606076",
                "12236239 1 17561366197383638793",
                "12553582 1 18272364269781256073",
                "12616999 72 18334012787723941906",
                "12644460 14 18334580118343721026",
                "13140716 1 18124306362041889560",
                "13583140 156 16805325521681329337",
                "13760787 5 18410856516938133911",
                "13862211 1 18341608218116875434",
                "14576447 43 18201424926624458303",
                "14911166 2 18342177795189198660",
                "14993402 34 18342175578706440488",
                "15196674 1 18339077090899700865",
                "16945 1 18412819205107069561",
                "18186145 218 17917422151080283433",
                "19026448 4 17022905614290872171",
                "19784866 140 18131360669968994564",
                "19784866 240 14476699494059696028",
                "200 152 18202271503886956733",
                "20602899 9 16558756744913022430",
                "20645477 70 18335415716810461315",
                "21267235 1 18340492166702327098",
                "231179 274 17748824124930424476",
                "23402539 116 17704077278281461345",
                "23402655 69 18342168934967001261",
                "23557571 272 16950282888498549357",
                "23559900 14 16805888381630425938",
                "25147074 1 18198069071160358472",
                "2748010 2 18123458385036516748",
                "296302 2 17240198829150433533",
                "3071541 37 18335138674761960206",
                "312423 11 18268998583178927898",
                "34797466 226 16443644444531561743",
                "3545911 37 18261396663006215318",
                "3759504 43 17822014262963080066",
                "4990 188 17632866317166339060",
                "5104073 3 18339077086657566481",
                "537710 114 18411699876895809064",
                "81539 233 18040150712867341474"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 35643, 10, -2 },
                { 1006, 10, -2 },
                { 19, 10, -1 },
                { 105, 10, -2 },
                { 108, 10, -2 },
                { 72, 10, -2 },
                { -1, 10, -1 },
                { -77, 10, -2 },
                { -223, 10, -2 },
                { -196, 10, -2 },
                { 16, 10, -2 },
                { 46, 10, -2 },
                { -17, 10, -2 },
                { -32, 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 { 73603, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2058, 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,
            4,
            5,
            6,
            2,
            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 {
        "26",
        "1 -0.08",
        "10 0.5",
        "11 0.62",
        "12 -0.11",
        "13 -0.01",
        "14 -0.29",
        "15 -0.15",
        "16 -0.15",
        "17 -0.11",
        "18 -0.3",
        "2 -0.38",
        "21 0.15",
        "22 0.37",
        "23 0.15",
        "24 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.15",
        "3 -0.57",
        "4 -0.57",
        "5 -0.42",
        "6 -0.49",
        "7 0.03",
        "8 0.62",
        "9 0.44"
      }
    },
    {
      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 { 34, 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 {
        "8",
        "1 18 hydrophobe",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 6 donor",
        "1 7 anion",
        "5 1 13 15 16 17 rings",
        "6 5 6 7 8 10 11 rings"
      }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}