PC-Compounds ::= {
  {
    id {
      id cid 70558178
    },
    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 {
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        17,
        17,
        17
      },
      aid2 {
        16,
        39,
        16,
        4,
        5,
        18,
        19,
        6,
        20,
        21,
        7,
        22,
        23,
        8,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        29,
        11,
        12,
        16,
        30,
        31,
        14,
        32,
        15,
        33,
        14,
        15,
        17,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { -79951, 10, -4 },
              { -6699, 10, -3 },
              { -5735, 10, -4 },
              { -17686, 10, -4 },
              { 7795, 10, -4 },
              { -3122, 10, -3 },
              { 1935, 10, -3 },
              { -42781, 10, -4 },
              { 3274, 10, -3 },
              { -56468, 10, -4 },
              { 39068, 10, -4 },
              { 38817, 10, -4 },
              { 57549, 10, -4 },
              { 51472, 10, -4 },
              { 51222, 10, -4 },
              { -67998, 10, -4 },
              { 70817, 10, -4 },
              { -6347, 10, -4 },
              { -6415, 10, -4 },
              { -16985, 10, -4 },
              { -17094, 10, -4 },
              { 8426, 10, -4 },
              { 8545, 10, -4 },
              { -31883, 10, -4 },
              { -32045, 10, -4 },
              { 18712, 10, -4 },
              { 18561, 10, -4 },
              { -42034, 10, -4 },
              { -41899, 10, -4 },
              { -57673, 10, -4 },
              { -57152, 10, -4 },
              { 34424, 10, -4 },
              { 33977, 10, -4 },
              { 56293, 10, -4 },
              { 55846, 10, -4 },
              { 69462, 10, -4 },
              { 76591, 10, -4 },
              { 76805, 10, -4 },
              { -87474, 10, -4 }
            },
            y {
              { -1099, 10, -4 },
              { 17496, 10, -4 },
              { -10142, 10, -4 },
              { -585, 10, -4 },
              { -301, 10, -3 },
              { -7731, 10, -4 },
              { -13044, 10, -4 },
              { 2309, 10, -4 },
              { -6124, 10, -4 },
              { -4476, 10, -4 },
              { -3399, 10, -4 },
              { -2471, 10, -4 },
              { 6632, 10, -4 },
              { 2978, 10, -4 },
              { 3905, 10, -4 },
              { 5316, 10, -4 },
              { 13444, 10, -4 },
              { -16069, 10, -4 },
              { -17211, 10, -4 },
              { 5449, 10, -4 },
              { 639, 10, -3 },
              { 2977, 10, -4 },
              { 3999, 10, -4 },
              { -14715, 10, -4 },
              { -13644, 10, -4 },
              { -19956, 10, -4 },
              { -19283, 10, -4 },
              { 8133, 10, -4 },
              { 9482, 10, -4 },
              { -11115, 10, -4 },
              { -10444, 10, -4 },
              { -6182, 10, -4 },
              { -4526, 10, -4 },
              { 5065, 10, -4 },
              { 672, 10, -3 },
              { 24294, 10, -4 },
              { 11023, 10, -4 },
              { 10268, 10, -4 },
              { 5196, 10, -4 }
            },
            z {
              { 79, 10, -3 },
              { -474, 10, -4 },
              { 348, 10, -4 },
              { -232, 10, -4 },
              { -189, 10, -4 },
              { 44, 10, -4 },
              { 3, 10, -2 },
              { -689, 10, -4 },
              { 176, 10, -4 },
              { -44, 10, -4 },
              { -11954, 10, -4 },
              { 12189, 10, -4 },
              { -57, 10, -4 },
              { -12069, 10, -4 },
              { 12072, 10, -4 },
              { -26, 10, -4 },
              { -186, 10, -4 },
              { 956, 10, -3 },
              { -8015, 10, -4 },
              { -9369, 10, -4 },
              { 8216, 10, -4 },
              { -9362, 10, -4 },
              { 822, 10, -3 },
              { -8382, 10, -4 },
              { 9242, 10, -4 },
              { -8202, 10, -4 },
              { 9295, 10, -4 },
              { -9959, 10, -4 },
              { 757, 10, -3 },
              { -8677, 10, -4 },
              { 9122, 10, -4 },
              { -21377, 10, -4 },
              { 217, 10, -2 },
              { -21583, 10, -4 },
              { 21496, 10, -4 },
              { -666, 10, -4 },
              { 8802, 10, -4 },
              { -8789, 10, -4 },
              { 906, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0434A1E200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2178, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 20356, 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 {
                  "10354089 29 16877660176234212078",
                  "10688039 33 14923937942910749038",
                  "10968037 39 17918274256092065163",
                  "11638347 137 15791727486289684376",
                  "11724838 91 17458626747877400358",
                  "117890 112 18259985967907200923",
                  "125118 31 16877941603665797805",
                  "12616971 3 13262688070671990099",
                  "12714333 28 18413952788699867999",
                  "13073987 5 16009016242651360829",
                  "13167372 99 17458622272621646589",
                  "13533116 47 18337668607736004138",
                  "13668630 136 11095885968748190613",
                  "13685833 64 7781518118333442790",
                  "13862211 1 9655577417892793119",
                  "14123256 10 17346881152010759905",
                  "14251752 14 12463575050297990555",
                  "14251764 18 17603305973039597751",
                  "14251764 46 18410855465377930674",
                  "14729087 3 18335136484386694125",
                  "14933364 13 17346600772841423425",
                  "15048467 5 18410011043793245679",
                  "15183329 4 14549023177963143503",
                  "15348495 7 13984960553297868821",
                  "15690457 1 11169915004799952033",
                  "15716309 27 11818997392068885939",
                  "17834072 8 15626223524172415231",
                  "17834076 25 18410856564014073039",
                  "20281389 69 18187363208076723797",
                  "20645477 70 16056611919870847206",
                  "20735858 18 14417849245835255402",
                  "21130983 4 18408604768605982025",
                  "21150785 3 16702584939163203773",
                  "21267235 1 12685083775347488234",
                  "221357 26 16343988000983124768",
                  "22224240 67 17022619797176247563",
                  "23035841 295 9943805591301217013",
                  "23081809 10 18409721842803865935",
                  "23559900 14 14764048100419363019",
                  "246663 6 10519989278958060109",
                  "29717793 49 13110966439806339680",
                  "300161 21 18409165511057424679",
                  "33532 11 9079126548610376196",
                  "351380 3 10879993544903503975",
                  "4340502 62 15791449318358780842",
                  "465052 167 9223227464308778600",
                  "5104073 3 15069446160315443612",
                  "59682541 35 17749392602332922809",
                  "59755656 215 9871755693354566721",
                  "6025842 7 17203615857165896262",
                  "6438161 24 13182746910154997788"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33811, 10, -2 },
                  { 2299, 10, -2 },
                  { 116, 10, -2 },
                  { 96, 10, -2 },
                  { 2953, 10, -2 },
                  { 18, 10, -2 },
                  { -1, 10, -2 },
                  { 959, 10, -2 },
                  { 8, 10, -2 },
                  { 13, 10, -2 },
                  { 0, 10, 0 },
                  { -159, 10, -2 },
                  { 0, 10, 0 },
                  { 8, 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 { 668249, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2021, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              18,
              43,
              104,
              48,
              96,
              108,
              27,
              123,
              117,
              29,
              21,
              24,
              93,
              88,
              38,
              2,
              3,
              129,
              134,
              74,
              31,
              66,
              41,
              68,
              25,
              45,
              122,
              35,
              107,
              20,
              51,
              90,
              34,
              69,
              77,
              50,
              5,
              136,
              59,
              79,
              127,
              70,
              101,
              9,
              44,
              126,
              10,
              16,
              135,
              11,
              64,
              106,
              58,
              57,
              37,
              61,
              6,
              36,
              131,
              86,
              112,
              4,
              15,
              65,
              32,
              42,
              72,
              83,
              124,
              63,
              84,
              39,
              8,
              82,
              13,
              49,
              53,
              133,
              73,
              33,
              138,
              23,
              30,
              76,
              26,
              19,
              40,
              109,
              98,
              60,
              95,
              46,
              120,
              62,
              130,
              128,
              28,
              14,
              137,
              100,
              94,
              125,
              56,
              78,
              110,
              71,
              116,
              54,
              103,
              47,
              81,
              91,
              75,
              97,
              102,
              17,
              132,
              105,
              7,
              80,
              22,
              52,
              118,
              114,
              119,
              87,
              67,
              12,
              92,
              113,
              111,
              121,
              89,
              115,
              99,
              55,
              85
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.65",
          "10 0.06",
          "11 -0.15",
          "12 -0.15",
          "13 -0.14",
          "14 -0.15",
          "15 -0.15",
          "16 0.66",
          "17 0.14",
          "2 -0.57",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "39 0.5",
          "7 0.14",
          "9 -0.14"
        }
      },
      {
        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 { 8, 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 {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "3 1 2 16 anion",
          "6 9 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}