PC-Compounds ::= {
  {
    id {
      id cid 57015778
    },
    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,
        43,
        44
      },
      element {
        o,
        o,
        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,
        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,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        9,
        13,
        9,
        4,
        6,
        8,
        9,
        5,
        17,
        18,
        7,
        19,
        20,
        10,
        21,
        22,
        11,
        12,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        14,
        36,
        37,
        15,
        38,
        39,
        16,
        40,
        41,
        42,
        43,
        44
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 6,
        bottom 8,
        below 9,
        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,
          43,
          44
        },
        conformers {
          {
            x {
              { 7477, 10, -4 },
              { -7475, 10, -4 },
              { -15758, 10, -4 },
              { -13366, 10, -4 },
              { -13425, 10, -4 },
              { -14979, 10, -4 },
              { -10609, 10, -4 },
              { -29767, 10, -4 },
              { -5053, 10, -4 },
              { -17343, 10, -4 },
              { -11316, 10, -4 },
              { 315, 10, -3 },
              { 18307, 10, -4 },
              { 31442, 10, -4 },
              { 32892, 10, -4 },
              { 45823, 10, -4 },
              { -21012, 10, -4 },
              { -3771, 10, -4 },
              { -23203, 10, -4 },
              { -6027, 10, -4 },
              { -22278, 10, -4 },
              { -5122, 10, -4 },
              { -18181, 10, -4 },
              { -37619, 10, -4 },
              { -3171, 10, -3 },
              { -30911, 10, -4 },
              { -10578, 10, -4 },
              { -15566, 10, -4 },
              { -27648, 10, -4 },
              { -9618, 10, -4 },
              { -21175, 10, -4 },
              { -3801, 10, -4 },
              { 5857, 10, -4 },
              { 3325, 10, -4 },
              { 10949, 10, -4 },
              { 17818, 10, -4 },
              { 17536, 10, -4 },
              { 39805, 10, -4 },
              { 31801, 10, -4 },
              { 24504, 10, -4 },
              { 32708, 10, -4 },
              { 54523, 10, -4 },
              { 46673, 10, -4 },
              { 4614, 10, -3 }
            },
            y {
              { 10935, 10, -4 },
              { 15806, 10, -4 },
              { 8395, 10, -4 },
              { -6164, 10, -4 },
              { -16922, 10, -4 },
              { 18353, 10, -4 },
              { -31102, 10, -4 },
              { 9579, 10, -4 },
              { 12306, 10, -4 },
              { 32999, 10, -4 },
              { -41736, 10, -4 },
              { -31483, 10, -4 },
              { 13898, 10, -4 },
              { 11875, 10, -4 },
              { -2437, 10, -4 },
              { -4302, 10, -4 },
              { -8718, 10, -4 },
              { -634, 10, -3 },
              { -1709, 10, -3 },
              { -14449, 10, -4 },
              { 15439, 10, -4 },
              { 1759, 10, -3 },
              { -33581, 10, -4 },
              { 7159, 10, -4 },
              { 19624, 10, -4 },
              { 2867, 10, -4 },
              { 36442, 10, -4 },
              { 39236, 10, -4 },
              { 34814, 10, -4 },
              { -51738, 10, -4 },
              { -41707, 10, -4 },
              { -39926, 10, -4 },
              { -41768, 10, -4 },
              { -25758, 10, -4 },
              { -27599, 10, -4 },
              { 7269, 10, -4 },
              { 24311, 10, -4 },
              { 14396, 10, -4 },
              { 18725, 10, -4 },
              { -5056, 10, -4 },
              { -9428, 10, -4 },
              { -2123, 10, -4 },
              { -14632, 10, -4 },
              { 2293, 10, -4 }
            },
            z {
              { 2174, 10, -4 },
              { 18941, 10, -4 },
              { -288, 10, -3 },
              { -7859, 10, -4 },
              { 3143, 10, -4 },
              { -14796, 10, -4 },
              { -2213, 10, -4 },
              { 3476, 10, -4 },
              { 745, 10, -3 },
              { -11259, 10, -4 },
              { 8754, 10, -4 },
              { -8909, 10, -4 },
              { 11049, 10, -4 },
              { 3627, 10, -4 },
              { -1461, 10, -4 },
              { -9238, 10, -4 },
              { -15313, 10, -4 },
              { -13135, 10, -4 },
              { 8077, 10, -4 },
              { 10851, 10, -4 },
              { -2246, 10, -3 },
              { -19569, 10, -4 },
              { -976, 10, -3 },
              { -3769, 10, -4 },
              { 7377, 10, -4 },
              { 1205, 10, -3 },
              { -3384, 10, -4 },
              { -20087, 10, -4 },
              { -8088, 10, -4 },
              { 463, 10, -3 },
              { 1352, 10, -3 },
              { 16513, 10, -4 },
              { -11554, 10, -4 },
              { -18226, 10, -4 },
              { -2273, 10, -4 },
              { 19767, 10, -4 },
              { 14378, 10, -4 },
              { 10245, 10, -4 },
              { -4934, 10, -4 },
              { -801, 10, -3 },
              { 6981, 10, -4 },
              { -2961, 10, -4 },
              { -12754, 10, -4 },
              { -17969, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0365FDE200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 207631, 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 { 30489, 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 {
                  "10803635 8 18190467061225700142",
                  "11322862 65 18412260670438076719",
                  "12553582 1 17330835133003280678",
                  "12592029 89 18050001091369358265",
                  "13533116 47 16392126067273224291",
                  "15422964 175 17690556811670611570",
                  "18785283 64 17542232254954942365",
                  "20645476 183 18334011649483892030",
                  "21330990 113 18336276669344005785",
                  "21665056 4 18337384950915231094",
                  "23419403 2 13101202771882558609",
                  "23526113 38 17702077314038486752",
                  "23557571 272 18048015652669342156",
                  "23559900 14 18273213072538161282",
                  "2748010 2 17547265153360935815",
                  "57210444 14 18192708938895116444",
                  "598444 67 18413390925383618398",
                  "6443956 14 17332233711746663879",
                  "81228 2 18050268556188889227",
                  "8809292 202 18272091612889050406"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 31753, 10, -2 },
                  { 506, 10, -2 },
                  { 474, 10, -2 },
                  { 134, 10, -2 },
                  { 8, 10, 0 },
                  { 477, 10, -2 },
                  { -13, 10, -2 },
                  { -107, 10, -2 },
                  { 93, 10, -2 },
                  { -352, 10, -2 },
                  { 32, 10, -2 },
                  { -14, 10, -2 },
                  { -53, 10, -2 },
                  { 115, 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 { 592104, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2001, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              137,
              59,
              135,
              92,
              79,
              142,
              199,
              176,
              196,
              99,
              197,
              122,
              190,
              86,
              167,
              106,
              148,
              146,
              156,
              108,
              127,
              160,
              34,
              104,
              22,
              141,
              113,
              29,
              50,
              55,
              136,
              26,
              171,
              69,
              61,
              43,
              188,
              191,
              147,
              178,
              65,
              189,
              100,
              173,
              96,
              48,
              153,
              145,
              90,
              144,
              32,
              163,
              183,
              87,
              170,
              93,
              132,
              74,
              44,
              139,
              4,
              151,
              174,
              181,
              138,
              14,
              78,
              76,
              115,
              121,
              95,
              105,
              162,
              68,
              198,
              67,
              143,
              193,
              112,
              185,
              101,
              109,
              107,
              80,
              184,
              179,
              11,
              111,
              140,
              70,
              3,
              63,
              182,
              118,
              180,
              5,
              164,
              98,
              177,
              94,
              49,
              124,
              155,
              134,
              161,
              30,
              168,
              133,
              51,
              39,
              103,
              125,
              25,
              12,
              81,
              195,
              126,
              15,
              24,
              117,
              149,
              75,
              21,
              62,
              128,
              8,
              38,
              166,
              10,
              72,
              77,
              31,
              194,
              18,
              119,
              102,
              131,
              186,
              85,
              35,
              56,
              52,
              36,
              27,
              46,
              54,
              42,
              13,
              9,
              20,
              16,
              66,
              28,
              187,
              150,
              47,
              45,
              129,
              192,
              40,
              152,
              17,
              2,
              89,
              82,
              88,
              172,
              71,
              7,
              157,
              123,
              58,
              154,
              114,
              19,
              41,
              158,
              23,
              91,
              57,
              64,
              110,
              73,
              6,
              97,
              60,
              84,
              83,
              165,
              130,
              116,
              169,
              37,
              120,
              33,
              159,
              175,
              53
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 -0.43",
          "13 0.28",
          "2 -0.57",
          "3 0.06",
          "9 0.66"
        }
      },
      {
        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 { 9, 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 {
          "6",
          "1 10 hydrophobe",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 8 hydrophobe",
          "3 7 11 12 hydrophobe",
          "5 3 4 5 6 7 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}