PC-Compound ::= {
  id {
    id cid 4829561
  },
  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
    },
    element {
      s,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19
    },
    aid2 {
      5,
      6,
      11,
      4,
      7,
      9,
      5,
      8,
      10,
      7,
      11,
      20,
      13,
      21,
      22,
      23,
      24,
      14,
      25,
      12,
      15,
      16,
      14,
      26,
      27,
      17,
      28,
      18,
      29,
      19,
      30,
      19,
      31,
      32
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { -6112, 10, -4 },
            { 18771, 10, -4 },
            { -16327, 10, -4 },
            { -25728, 10, -4 },
            { -2227, 10, -3 },
            { 2074, 10, -4 },
            { -3439, 10, -4 },
            { -38885, 10, -4 },
            { -20653, 10, -4 },
            { -31681, 10, -4 },
            { 16011, 10, -4 },
            { 26851, 10, -4 },
            { -48149, 10, -4 },
            { -44549, 10, -4 },
            { 23452, 10, -4 },
            { 39942, 10, -4 },
            { 33623, 10, -4 },
            { 50113, 10, -4 },
            { 46953, 10, -4 },
            { 2464, 10, -4 },
            { -42323, 10, -4 },
            { -23531, 10, -4 },
            { -12641, 10, -4 },
            { -29017, 10, -4 },
            { -29076, 10, -4 },
            { -58177, 10, -4 },
            { -51719, 10, -4 },
            { 13265, 10, -4 },
            { 42616, 10, -4 },
            { 31171, 10, -4 },
            { 60495, 10, -4 },
            { 54872, 10, -4 }
          },
          y {
            { 10567, 10, -4 },
            { -9978, 10, -4 },
            { -14705, 10, -4 },
            { -4198, 10, -4 },
            { 7599, 10, -4 },
            { -3847, 10, -4 },
            { -13854, 10, -4 },
            { -4973, 10, -4 },
            { -26584, 10, -4 },
            { 17923, 10, -4 },
            { -513, 10, -3 },
            { -285, 10, -4 },
            { 5342, 10, -4 },
            { 16792, 10, -4 },
            { 5303, 10, -4 },
            { -1537, 10, -4 },
            { 9851, 10, -4 },
            { 3011, 10, -4 },
            { 8705, 10, -4 },
            { -22692, 10, -4 },
            { -13679, 10, -4 },
            { -2398, 10, -3 },
            { -34029, 10, -4 },
            { -31537, 10, -4 },
            { 27001, 10, -4 },
            { 4369, 10, -4 },
            { 24822, 10, -4 },
            { 6392, 10, -4 },
            { -5939, 10, -4 },
            { 14278, 10, -4 },
            { 2119, 10, -4 },
            { 12244, 10, -4 }
          },
          z {
            { -1165, 10, -3 },
            { -22684, 10, -4 },
            { 4476, 10, -4 },
            { 2645, 10, -4 },
            { -4412, 10, -4 },
            { -7412, 10, -4 },
            { -509, 10, -4 },
            { 773, 10, -3 },
            { 1189, 10, -3 },
            { -6146, 10, -4 },
            { -11708, 10, -4 },
            { -2759, 10, -4 },
            { 5946, 10, -4 },
            { -989, 10, -4 },
            { 938, 10, -3 },
            { -6898, 10, -4 },
            { 17773, 10, -4 },
            { 1495, 10, -4 },
            { 1383, 10, -3 },
            { 1762, 10, -4 },
            { 13258, 10, -4 },
            { 22138, 10, -4 },
            { 12692, 10, -4 },
            { 683, 10, -3 },
            { -11557, 10, -4 },
            { 10009, 10, -4 },
            { -2391, 10, -4 },
            { 12922, 10, -4 },
            { -16455, 10, -4 },
            { 27384, 10, -4 },
            { -1571, 10, -4 },
            { 20365, 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 "0049B17900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 701694, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 25388, 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 {
                "10319926 262 18408878538918052194",
                "10366900 7 18060142024466841536",
                "11128504 68 13398623974447086072",
                "11132069 177 18261398819380322597",
                "11543360 7 16773505595602930581",
                "11725454 13 18201992214236476495",
                "12119455 92 17775563130804848414",
                "12236239 1 16732707155243400868",
                "12251169 10 18113336426946096692",
                "12403259 415 18343591719734081637",
                "12500047 106 18409165519499575346",
                "12553582 1 15285349639996306618",
                "12596602 18 16950289532654869296",
                "12633257 1 18261666056166290408",
                "12670546 177 9871463249147180186",
                "12730499 353 17775010072182429719",
                "12839892 36 17603591824630461011",
                "13140716 1 17971209251078827195",
                "13402501 40 18202279195314197376",
                "13583140 156 18201437021347698874",
                "14178342 30 18187931732597658283",
                "15209294 21 18408885101422143785",
                "15295992 7 18059847398584932184",
                "15375358 24 18272934916268293620",
                "15375462 189 16370721548001782412",
                "17349148 13 18040711515490225695",
                "1813 80 15430316880769623894",
                "18186145 218 16773795926738882396",
                "18219364 16 17489307550661920522",
                "19862831 5 14045738231454645076",
                "200 152 15410896249304652203",
                "20600515 1 18187937191395226581",
                "20645477 56 18272374174271051399",
                "20645477 70 17203336580937913366",
                "21033648 29 18059568118209941880",
                "212916 134 18334008372323560051",
                "21618674 25 18273213067309634351",
                "22854114 59 18131632291884598108",
                "231179 274 17846778512126665674",
                "23366157 5 17026014127079042493",
                "23402539 116 18334289894872121055",
                "23402655 69 15985097544490453584",
                "23557571 272 18341061803745612047",
                "23559900 14 18337686204343259286",
                "25 1 17203605995556525798",
                "2916195 48 18272367551621599465",
                "351380 180 17989484113020667776",
                "4072396 5 17458344096833719245",
                "4325135 7 16988556949108073855",
                "474 4 16702299079130379016",
                "495365 180 18130785599338724382",
                "5104073 3 18117286848599098801",
                "573450 72 17530686515448095001",
                "58807428 26 17895194342672425715",
                "602551 16 18260268585635408354",
                "633830 44 15338018488823576446",
                "77492 1 16733270131183066318",
                "8272917 22 16486704562533244228",
                "90316 7 17313098631683631125",
                "9862522 239 17386553662414409421"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 38401, 10, -2 },
                { 102, 10, -1 },
                { 182, 10, -2 },
                { 151, 10, -2 },
                { 265, 10, -2 },
                { 81, 10, -2 },
                { 17, 10, -2 },
                { -335, 10, -2 },
                { -351, 10, -2 },
                { -225, 10, -2 },
                { -27, 10, -2 },
                { 154, 10, -2 },
                { 1, 10, -2 },
                { 118, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 828322, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 2108, 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 "2010.05.05"
          },
          value ivec {
            1,
            4,
            6,
            3,
            2,
            5
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "29",
        "1 -0.2",
        "10 -0.15",
        "11 0.47",
        "12 0.09",
        "13 -0.15",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 0.15",
        "21 0.15",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "4 0.1",
        "5 0.1",
        "6 0.12",
        "7 -0.05",
        "8 -0.15",
        "9 0.37"
      }
    },
    {
      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 { 24, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "5",
        "1 2 acceptor",
        "1 3 cation",
        "6 1 3 4 5 6 7 rings",
        "6 12 15 16 17 18 19 rings",
        "6 4 5 8 10 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 19,
    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
  }
}