PC-Compounds ::= {
  {
    id {
      id cid 187353
    },
    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,
        41,
        42
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        11,
        15,
        13,
        37,
        13,
        15,
        22,
        42,
        22,
        8,
        10,
        11,
        23,
        9,
        24,
        25,
        12,
        26,
        27,
        13,
        28,
        29,
        30,
        31,
        14,
        32,
        33,
        34,
        35,
        36,
        16,
        17,
        18,
        19,
        22,
        20,
        38,
        21,
        39,
        21,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 11,
        below 23,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { -208, 10, -4 },
              { 9774, 10, -4 },
              { 21745, 10, -4 },
              { -14433, 10, -4 },
              { -12487, 10, -4 },
              { -18748, 10, -4 },
              { 23574, 10, -4 },
              { 27094, 10, -4 },
              { 40424, 10, -4 },
              { 21768, 10, -4 },
              { 10721, 10, -4 },
              { 43569, 10, -4 },
              { 18098, 10, -4 },
              { 56656, 10, -4 },
              { -12258, 10, -4 },
              { -22781, 10, -4 },
              { -25898, 10, -4 },
              { -29608, 10, -4 },
              { -35838, 10, -4 },
              { -39547, 10, -4 },
              { -42663, 10, -4 },
              { -18954, 10, -4 },
              { 31659, 10, -4 },
              { 19117, 10, -4 },
              { 2745, 10, -3 },
              { 40102, 10, -4 },
              { 48465, 10, -4 },
              { 14071, 10, -4 },
              { 31063, 10, -4 },
              { 12045, 10, -4 },
              { 8482, 10, -4 },
              { 442, 10, -2 },
              { 35471, 10, -4 },
              { 6502, 10, -3 },
              { 5872, 10, -3 },
              { 56229, 10, -4 },
              { 7219, 10, -4 },
              { -27265, 10, -4 },
              { -38409, 10, -4 },
              { -44861, 10, -4 },
              { -50409, 10, -4 },
              { -7803, 10, -4 }
            },
            y {
              { 1233, 10, -4 },
              { -31717, 10, -4 },
              { -32981, 10, -4 },
              { -1775, 10, -4 },
              { -10191, 10, -4 },
              { -22277, 10, -4 },
              { -3475, 10, -4 },
              { 11181, 10, -4 },
              { 12947, 10, -4 },
              { -12222, 10, -4 },
              { -3625, 10, -4 },
              { 27744, 10, -4 },
              { -26607, 10, -4 },
              { 29554, 10, -4 },
              { 1631, 10, -4 },
              { 6879, 10, -4 },
              { 445, 10, -4 },
              { 18479, 10, -4 },
              { 5611, 10, -4 },
              { 23645, 10, -4 },
              { 17211, 10, -4 },
              { -11691, 10, -4 },
              { -7684, 10, -4 },
              { 15596, 10, -4 },
              { 16969, 10, -4 },
              { 7858, 10, -4 },
              { 8325, 10, -4 },
              { -7853, 10, -4 },
              { -12593, 10, -4 },
              { 2755, 10, -4 },
              { -13748, 10, -4 },
              { 3295, 10, -3 },
              { 32436, 10, -4 },
              { 25228, 10, -4 },
              { 40196, 10, -4 },
              { 24751, 10, -4 },
              { -40974, 10, -4 },
              { 23593, 10, -4 },
              { 692, 10, -4 },
              { 32678, 10, -4 },
              { 2123, 10, -3 },
              { -1839, 10, -3 }
            },
            z {
              { -8724, 10, -4 },
              { 11075, 10, -4 },
              { -8155, 10, -4 },
              { -26572, 10, -4 },
              { 21972, 10, -4 },
              { 3767, 10, -4 },
              { -7962, 10, -4 },
              { -4574, 10, -4 },
              { 2732, 10, -4 },
              { 4646, 10, -4 },
              { -16419, 10, -4 },
              { 5019, 10, -4 },
              { 1626, 10, -4 },
              { 12545, 10, -4 },
              { -15047, 10, -4 },
              { -5982, 10, -4 },
              { 5996, 10, -4 },
              { -9648, 10, -4 },
              { 14306, 10, -4 },
              { -1337, 10, -4 },
              { 10639, 10, -4 },
              { 10099, 10, -4 },
              { -14079, 10, -4 },
              { 1537, 10, -4 },
              { -13896, 10, -4 },
              { 12427, 10, -4 },
              { -3117, 10, -4 },
              { 1111, 10, -3 },
              { 10424, 10, -4 },
              { -25249, 10, -4 },
              { -19956, 10, -4 },
              { -4607, 10, -4 },
              { 10726, 10, -4 },
              { 6964, 10, -4 },
              { 14054, 10, -4 },
              { 22373, 10, -4 },
              { 9075, 10, -4 },
              { -18949, 10, -4 },
              { 23655, 10, -4 },
              { -419, 10, -3 },
              { 17105, 10, -4 },
              { 24634, 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 "0002DBD900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 49807, 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 { 50864, 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 {
                  "10968037 57 8430323445541492409",
                  "11370993 70 18334577953437454608",
                  "11640471 11 17703498926722503188",
                  "12390115 104 18267875058969742364",
                  "12633257 1 18041543755571349640",
                  "12892183 10 18335998475754263153",
                  "12930653 34 18338240473861748194",
                  "13533116 47 18117849798388995425",
                  "13583140 156 18338802208861618909",
                  "13994607 96 17772482432521267720",
                  "14178342 30 18114473356397663471",
                  "15295992 7 18048328751569179745",
                  "1813 80 17126498147244986998",
                  "21401589 2 17986106538350414808",
                  "21618674 25 18335136492538739729",
                  "21731228 192 18336264660610138974",
                  "21756936 100 18126000705888218996",
                  "23559900 14 17897180038901921173",
                  "27216 239 18270680994899493973",
                  "474 4 18343292670126014900",
                  "495365 180 18189334563600179215",
                  "57724786 102 17845102765711092321",
                  "633830 44 18272367599129893164",
                  "9981440 41 18338507638197242248"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41753, 10, -2 },
                  { 902, 10, -2 },
                  { 361, 10, -2 },
                  { 179, 10, -2 },
                  { 635, 10, -2 },
                  { 133, 10, -2 },
                  { 39, 10, -2 },
                  { -1039, 10, -2 },
                  { -334, 10, -2 },
                  { 351, 10, -2 },
                  { -101, 10, -2 },
                  { -86, 10, -2 },
                  { 2, 10, -1 },
                  { 133, 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 { 85166, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2406, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              23,
              69,
              8,
              113,
              107,
              87,
              76,
              79,
              41,
              71,
              123,
              78,
              115,
              100,
              103,
              56,
              33,
              32,
              95,
              77,
              14,
              55,
              53,
              68,
              105,
              18,
              27,
              84,
              72,
              97,
              35,
              15,
              110,
              81,
              116,
              66,
              67,
              111,
              94,
              50,
              38,
              92,
              118,
              60,
              109,
              61,
              108,
              46,
              37,
              28,
              21,
              51,
              102,
              19,
              86,
              57,
              114,
              59,
              117,
              17,
              83,
              88,
              3,
              63,
              121,
              98,
              49,
              36,
              73,
              125,
              70,
              30,
              31,
              80,
              5,
              20,
              40,
              22,
              64,
              120,
              13,
              96,
              122,
              48,
              39,
              62,
              106,
              43,
              25,
              34,
              16,
              82,
              6,
              44,
              58,
              24,
              91,
              74,
              29,
              10,
              99,
              101,
              89,
              11,
              90,
              119,
              47,
              7,
              12,
              4,
              124,
              45,
              75,
              93,
              85,
              9,
              104,
              1,
              42,
              112,
              54,
              65,
              26,
              52
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.43",
          "10 0.06",
          "11 0.28",
          "13 0.66",
          "15 0.63",
          "16 0.09",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 0.63",
          "3 -0.57",
          "37 0.5",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.5",
          "5 -0.65",
          "6 -0.57"
        }
      },
      {
        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 { 1, 10, 1 }
      },
      {
        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 {
          "10",
          "1 14 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 2 3 13 anion",
          "3 5 6 22 anion",
          "5 7 8 9 10 12 hydrophobe",
          "6 16 17 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 1
    }
  }
}