PC-Compounds ::= {
  {
    id {
      id cid 34187899
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        4,
        5,
        8,
        16,
        13,
        17,
        22,
        15,
        9,
        15,
        26,
        10,
        11,
        10,
        13,
        24,
        14,
        25,
        15,
        17,
        18,
        14,
        27,
        28,
        29,
        30,
        19,
        20,
        31,
        21,
        32,
        21,
        33,
        34,
        23,
        35,
        36,
        37,
        38,
        39
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 44177, 10, -4 },
              { 4565, 10, -4 },
              { -27145, 10, -4 },
              { 56941, 10, -4 },
              { 38273, 10, -4 },
              { -4458, 10, -4 },
              { -4436, 10, -4 },
              { 32382, 10, -4 },
              { 9364, 10, -4 },
              { 18789, 10, -4 },
              { 36551, 10, -4 },
              { -25026, 10, -4 },
              { 13533, 10, -4 },
              { 27127, 10, -4 },
              { -10495, 10, -4 },
              { 46201, 10, -4 },
              { -32873, 10, -4 },
              { -31085, 10, -4 },
              { -46777, 10, -4 },
              { -44989, 10, -4 },
              { -52835, 10, -4 },
              { -29842, 10, -4 },
              { -17941, 10, -4 },
              { 16095, 10, -4 },
              { 4708, 10, -3 },
              { -10583, 10, -4 },
              { 30367, 10, -4 },
              { 5349, 10, -3 },
              { 36595, 10, -4 },
              { 49861, 10, -4 },
              { -25093, 10, -4 },
              { -53026, 10, -4 },
              { -49707, 10, -4 },
              { -63662, 10, -4 },
              { -38738, 10, -4 },
              { -31682, 10, -4 },
              { -8904, 10, -4 },
              { -15904, 10, -4 },
              { -19753, 10, -4 }
            },
            y {
              { -12157, 10, -4 },
              { 27317, 10, -4 },
              { 8852, 10, -4 },
              { -9269, 10, -4 },
              { -25403, 10, -4 },
              { -19387, 10, -4 },
              { 2629, 10, -4 },
              { -459, 10, -4 },
              { 5792, 10, -4 },
              { -356, 10, -3 },
              { 11996, 10, -4 },
              { -969, 10, -3 },
              { 18248, 10, -4 },
              { 21349, 10, -4 },
              { -9318, 10, -4 },
              { -8768, 10, -4 },
              { -607, 10, -4 },
              { -19298, 10, -4 },
              { -113, 10, -3 },
              { -19822, 10, -4 },
              { -10738, 10, -4 },
              { 22489, 10, -4 },
              { 30937, 10, -4 },
              { -13265, 10, -4 },
              { 14645, 10, -4 },
              { 10038, 10, -4 },
              { 31053, 10, -4 },
              { -15845, 10, -4 },
              { -10082, 10, -4 },
              { 1444, 10, -4 },
              { -26425, 10, -4 },
              { 5821, 10, -4 },
              { -27302, 10, -4 },
              { -11158, 10, -4 },
              { 25727, 10, -4 },
              { 23749, 10, -4 },
              { 27781, 10, -4 },
              { 29849, 10, -4 },
              { 41501, 10, -4 }
            },
            z {
              { -4049, 10, -4 },
              { 13995, 10, -4 },
              { -1359, 10, -3 },
              { 2349, 10, -4 },
              { -2738, 10, -4 },
              { -3425, 10, -4 },
              { 4694, 10, -4 },
              { 1315, 10, -4 },
              { 5168, 10, -4 },
              { 892, 10, -4 },
              { 6015, 10, -4 },
              { 1484, 10, -4 },
              { 9868, 10, -4 },
              { 10289, 10, -4 },
              { 591, 10, -4 },
              { -21393, 10, -4 },
              { -5623, 10, -4 },
              { 9583, 10, -4 },
              { -4631, 10, -4 },
              { 10573, 10, -4 },
              { 3468, 10, -4 },
              { -10406, 10, -4 },
              { -14428, 10, -4 },
              { -2992, 10, -4 },
              { 6369, 10, -4 },
              { 8004, 10, -4 },
              { 13932, 10, -4 },
              { -254, 10, -2 },
              { -26409, 10, -4 },
              { -22616, 10, -4 },
              { 15193, 10, -4 },
              { -10171, 10, -4 },
              { 16878, 10, -4 },
              { 4227, 10, -4 },
              { -15916, 10, -4 },
              { 336, 10, -4 },
              { -9165, 10, -4 },
              { -25133, 10, -4 },
              { -12255, 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 "0209AA7B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 648039, 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 { 3554, 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 {
                  "10366900 7 18113898282184362043",
                  "10369192 42 17978224191205147452",
                  "12236239 1 15213014964411627211",
                  "12403259 226 18411131467954376561",
                  "12422481 6 16055774043958771557",
                  "12553582 1 18060144215475312126",
                  "12596602 18 15430329065238278311",
                  "12623949 98 17840043054093146023",
                  "12633257 1 17704077330121502863",
                  "13134695 92 17417804084641105616",
                  "13402501 40 18410853252921147207",
                  "14251757 17 18339355275862956210",
                  "14840074 17 16773800281777562420",
                  "14866123 147 17695638354855347914",
                  "15961568 22 17678175099841106844",
                  "17349148 13 16845297145822473535",
                  "17804303 29 18408324406221116239",
                  "17844677 252 18409173228912955225",
                  "20645477 70 18060703913974700078",
                  "21033648 29 18270384070861921553",
                  "21033650 10 17679607561812472462",
                  "221357 26 18412538799840875165",
                  "221490 88 18411978057696219096",
                  "22182313 1 18341315752340382224",
                  "2297311 6 18113625599047696047",
                  "23175994 123 18202286905048953569",
                  "23557571 272 18114175380230565085",
                  "23559900 14 18260542351013817253",
                  "268830 7 16702299104615255896",
                  "2838139 119 16773520972108356817",
                  "3004659 81 18114747032584709410",
                  "3298306 158 18410571743284966351",
                  "350125 39 18409732820634422249",
                  "46194498 28 18261395602439684388",
                  "5104073 3 18413102853432301736",
                  "5281201 14 18410572911605156892",
                  "5283173 99 18336257934892365632",
                  "59755656 215 18260542291317129599",
                  "6049 1 18409161142912011457",
                  "8863177 126 18192724551006837859"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44145, 10, -2 },
                  { 1138, 10, -2 },
                  { 297, 10, -2 },
                  { 135, 10, -2 },
                  { 198, 10, -2 },
                  { 162, 10, -2 },
                  { -38, 10, -2 },
                  { -59, 10, -1 },
                  { -135, 10, -2 },
                  { -6, 10, -1 },
                  { -7, 10, -2 },
                  { 56, 10, -2 },
                  { 48, 10, -2 },
                  { 268, 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 { 924937, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2524, 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 {
              1,
              20,
              39,
              36,
              50,
              27,
              44,
              37,
              18,
              7,
              41,
              47,
              15,
              11,
              40,
              6,
              24,
              19,
              34,
              29,
              35,
              28,
              31,
              52,
              5,
              30,
              13,
              51,
              26,
              22,
              4,
              43,
              21,
              49,
              10,
              16,
              45,
              32,
              14,
              3,
              9,
              48,
              8,
              2,
              23,
              46,
              12,
              25,
              33,
              38,
              17,
              42
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 1.2",
          "10 -0.15",
          "11 -0.15",
          "12 0.09",
          "13 0.19",
          "14 -0.15",
          "15 0.54",
          "16 0.11",
          "17 0.08",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 0.28",
          "24 0.15",
          "25 0.15",
          "26 0.37",
          "27 0.15",
          "3 -0.36",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.65",
          "5 -0.65",
          "6 -0.57",
          "7 -0.55",
          "8 -0.01",
          "9 0.12"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 6, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "6 12 17 18 19 20 21 rings",
          "6 8 9 10 11 13 14 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 2
    }
  }
}