PC-Compounds ::= {
  {
    id {
      id cid 54707938
    },
    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
      },
      element {
        cl,
        cl,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        16,
        21,
        12,
        33,
        10,
        18,
        22,
        18,
        10,
        13,
        14,
        9,
        10,
        12,
        11,
        24,
        25,
        16,
        17,
        15,
        18,
        26,
        27,
        15,
        28,
        29,
        19,
        20,
        30,
        21,
        31,
        21,
        32,
        23,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -22542, 10, -4 },
              { -48145, 10, -4 },
              { 3397, 10, -4 },
              { 7517, 10, -4 },
              { 18804, 10, -4 },
              { 35804, 10, -4 },
              { 25087, 10, -4 },
              { 41, 10, -2 },
              { -9568, 10, -4 },
              { 12299, 10, -4 },
              { -19261, 10, -4 },
              { 9531, 10, -4 },
              { 3374, 10, -3 },
              { 30023, 10, -4 },
              { 22802, 10, -4 },
              { -25557, 10, -4 },
              { -21895, 10, -4 },
              { 29702, 10, -4 },
              { -34488, 10, -4 },
              { -30828, 10, -4 },
              { -37124, 10, -4 },
              { 14356, 10, -4 },
              { 2248, 10, -4 },
              { -13703, 10, -4 },
              { -861, 10, -3 },
              { 32972, 10, -4 },
              { 44161, 10, -4 },
              { 40007, 10, -4 },
              { 26969, 10, -4 },
              { -17208, 10, -4 },
              { -39406, 10, -4 },
              { -32803, 10, -4 },
              { 9309, 10, -4 },
              { 11695, 10, -4 },
              { 22391, 10, -4 },
              { 4683, 10, -4 },
              { -582, 10, -3 },
              { -1405, 10, -4 }
            },
            y {
              { 3171, 10, -4 },
              { -21742, 10, -4 },
              { 36004, 10, -4 },
              { 931, 10, -4 },
              { -18802, 10, -4 },
              { -28892, 10, -4 },
              { 5458, 10, -4 },
              { 18605, 10, -4 },
              { 20584, 10, -4 },
              { 7508, 10, -4 },
              { 9926, 10, -4 },
              { 25673, 10, -4 },
              { -4995, 10, -4 },
              { 13098, 10, -4 },
              { 22881, 10, -4 },
              { 1621, 10, -4 },
              { 8432, 10, -4 },
              { -18883, 10, -4 },
              { -8174, 10, -4 },
              { -1361, 10, -4 },
              { -9664, 10, -4 },
              { -3162, 10, -3 },
              { -29759, 10, -4 },
              { 30224, 10, -4 },
              { 21737, 10, -4 },
              { -4682, 10, -4 },
              { -3263, 10, -4 },
              { 10845, 10, -4 },
              { 28685, 10, -4 },
              { 14855, 10, -4 },
              { -14661, 10, -4 },
              { -2397, 10, -4 },
              { 39489, 10, -4 },
              { -3784, 10, -3 },
              { -3647, 10, -3 },
              { -23354, 10, -4 },
              { -24792, 10, -4 },
              { -39374, 10, -4 }
            },
            z {
              { -29846, 10, -4 },
              { 10408, 10, -4 },
              { 14782, 10, -4 },
              { -17535, 10, -4 },
              { 4195, 10, -4 },
              { -7576, 10, -4 },
              { -2963, 10, -4 },
              { -2023, 10, -4 },
              { -791, 10, -3 },
              { -8285, 10, -4 },
              { -3646, 10, -4 },
              { 8087, 10, -4 },
              { -8324, 10, -4 },
              { 742, 10, -3 },
              { 12938, 10, -4 },
              { -1292, 10, -3 },
              { 9971, 10, -4 },
              { -3964, 10, -4 },
              { -8576, 10, -4 },
              { 14314, 10, -4 },
              { 5041, 10, -4 },
              { 8759, 10, -4 },
              { 17653, 10, -4 },
              { -4625, 10, -4 },
              { -18743, 10, -4 },
              { -19252, 10, -4 },
              { -5437, 10, -4 },
              { 10996, 10, -4 },
              { 21098, 10, -4 },
              { 17373, 10, -4 },
              { -15794, 10, -4 },
              { 24953, 10, -4 },
              { 21662, 10, -4 },
              { 14, 10, -3 },
              { 14413, 10, -4 },
              { 26194, 10, -4 },
              { 12163, 10, -4 },
              { 21362, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342C6E200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4954, 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 { 25372, 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 {
                  "114674 6 18263363745085255875",
                  "11582403 64 15955460281357319381",
                  "12156800 1 15384806835632792563",
                  "12202030 40 18113614569144399253",
                  "12506688 2 18338518538818723782",
                  "12553582 1 17979346469688856250",
                  "12596599 1 17985569782954164587",
                  "12788726 201 17479160973708644328",
                  "13140716 1 18200318693046089009",
                  "13402501 40 18189058757743409818",
                  "13533116 47 18269845366879756675",
                  "13583140 156 18272087262393537349",
                  "13965767 371 17060630996417230857",
                  "14787075 74 18411422800392786582",
                  "15375462 189 18202008724249043868",
                  "15422964 175 18335701701961632501",
                  "15664445 248 16660929992985224645",
                  "16945 1 17986375901002483212",
                  "21197605 99 17545890785729308131",
                  "21731516 1 18199461065607703836",
                  "23559900 14 18186793652036535196",
                  "23728640 28 17262149229715078929",
                  "238 59 18192682700749676383",
                  "392239 28 18195513798048905666",
                  "5282274 181 17758685824823795899",
                  "7097593 13 17917999424871092521"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44861, 10, -2 },
                  { 692, 10, -2 },
                  { 385, 10, -2 },
                  { 197, 10, -2 },
                  { 423, 10, -2 },
                  { 162, 10, -2 },
                  { -9, 10, -1 },
                  { 381, 10, -2 },
                  { 36, 10, -2 },
                  { -275, 10, -2 },
                  { 185, 10, -2 },
                  { 103, 10, -2 },
                  { -34, 10, -2 },
                  { 17, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 930415, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2564, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              90,
              9,
              97,
              230,
              224,
              82,
              181,
              204,
              185,
              149,
              219,
              42,
              174,
              217,
              88,
              241,
              118,
              139,
              37,
              237,
              136,
              235,
              150,
              203,
              205,
              94,
              93,
              18,
              12,
              10,
              180,
              232,
              200,
              19,
              140,
              80,
              84,
              115,
              124,
              166,
              66,
              64,
              165,
              225,
              163,
              211,
              6,
              239,
              177,
              100,
              201,
              171,
              208,
              23,
              176,
              86,
              56,
              151,
              240,
              190,
              45,
              188,
              196,
              226,
              15,
              102,
              227,
              162,
              216,
              178,
              193,
              25,
              175,
              61,
              108,
              123,
              24,
              38,
              198,
              117,
              233,
              106,
              72,
              161,
              92,
              199,
              41,
              160,
              26,
              83,
              130,
              220,
              182,
              48,
              105,
              134,
              145,
              164,
              29,
              17,
              212,
              137,
              170,
              183,
              156,
              223,
              28,
              116,
              73,
              121,
              110,
              126,
              215,
              157,
              113,
              141,
              109,
              95,
              79,
              129,
              74,
              243,
              36,
              146,
              231,
              169,
              120,
              214,
              114,
              96,
              179,
              122,
              159,
              189,
              184,
              50,
              192,
              143,
              173,
              53,
              27,
              14,
              62,
              34,
              49,
              132,
              31,
              131,
              242,
              104,
              229,
              101,
              32,
              222,
              234,
              68,
              40,
              195,
              107,
              244,
              91,
              238,
              59,
              128,
              111,
              13,
              85,
              236,
              70,
              3,
              58,
              22,
              191,
              221,
              77,
              39,
              89,
              147,
              35,
              51,
              112,
              210,
              69,
              99,
              60,
              152,
              43,
              172,
              55,
              67,
              21,
              133,
              78,
              119,
              54,
              16,
              57,
              81,
              168,
              11,
              138,
              167,
              33,
              142,
              154,
              213,
              4,
              47,
              186,
              194,
              5,
              7,
              71,
              197,
              98,
              218,
              44,
              87,
              155,
              127,
              206,
              76,
              144,
              8,
              148,
              207,
              153,
              63,
              46,
              2,
              209,
              52,
              158,
              20,
              75,
              65,
              187,
              103,
              228,
              30,
              202,
              125,
              135
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.18",
          "10 0.62",
          "11 -0.14",
          "12 0.08",
          "13 0.36",
          "14 -0.04",
          "15 -0.15",
          "16 0.18",
          "17 -0.15",
          "18 0.66",
          "19 -0.15",
          "2 -0.18",
          "20 -0.15",
          "21 0.18",
          "22 0.28",
          "28 0.15",
          "29 0.15",
          "3 -0.53",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.45",
          "4 -0.57",
          "5 -0.43",
          "6 -0.57",
          "7 -0.47",
          "8 -0.12",
          "9 0.28"
        }
      },
      {
        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 {
          "5",
          "1 3 donor",
          "1 4 acceptor",
          "1 6 acceptor",
          "6 11 16 17 19 20 21 rings",
          "6 7 8 10 12 14 15 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 3
    }
  }
}