PC-Compounds ::= {
  {
    id {
      id cid 6712096
    },
    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,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39
      },
      aid2 {
        14,
        20,
        12,
        31,
        15,
        32,
        16,
        61,
        17,
        62,
        21,
        25,
        66,
        26,
        67,
        31,
        32,
        12,
        13,
        15,
        40,
        14,
        20,
        17,
        21,
        24,
        18,
        41,
        16,
        42,
        19,
        22,
        18,
        43,
        44,
        45,
        23,
        28,
        29,
        46,
        47,
        25,
        26,
        48,
        49,
        25,
        27,
        50,
        51,
        52,
        53,
        27,
        54,
        30,
        55,
        56,
        57,
        58,
        59,
        60,
        63,
        64,
        65,
        33,
        34,
        68,
        69,
        70,
        35,
        36,
        37,
        71,
        38,
        72,
        39,
        73,
        39,
        74,
        75
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 13,
        bottom 15,
        below 40,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 14,
        bottom 11,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 11,
        top 17,
        bottom 21,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 12,
        bottom 18,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 3,
        top 11,
        bottom 16,
        below 42,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 4,
        top 19,
        bottom 15,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 5,
        top 13,
        bottom 18,
        below 43,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 7,
        top 21,
        bottom 23,
        below 53,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 8,
        top 22,
        bottom 27,
        below 54,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { -27206, 10, -4 },
              { -26584, 10, -4 },
              { 12859, 10, -4 },
              { 16522, 10, -4 },
              { -28536, 10, -4 },
              { 9023, 10, -4 },
              { 5055, 10, -4 },
              { -29012, 10, -4 },
              { -3955, 10, -3 },
              { 21629, 10, -4 },
              { -9835, 10, -4 },
              { -19411, 10, -4 },
              { -6148, 10, -4 },
              { -2943, 10, -3 },
              { 1253, 10, -4 },
              { 5316, 10, -4 },
              { -19168, 10, -4 },
              { -26125, 10, -4 },
              { 9522, 10, -4 },
              { -15818, 10, -4 },
              { 714, 10, -4 },
              { -574, 10, -3 },
              { -3198, 10, -4 },
              { 3613, 10, -4 },
              { -3422, 10, -4 },
              { -15974, 10, -4 },
              { -14561, 10, -4 },
              { 14395, 10, -4 },
              { 22055, 10, -4 },
              { -26902, 10, -4 },
              { -38155, 10, -4 },
              { 22906, 10, -4 },
              { -49425, 10, -4 },
              { 36075, 10, -4 },
              { 4718, 10, -3 },
              { 36802, 10, -4 },
              { 59553, 10, -4 },
              { 49176, 10, -4 },
              { 60551, 10, -4 },
              { -16295, 10, -4 },
              { -39905, 10, -4 },
              { -2373, 10, -4 },
              { -16737, 10, -4 },
              { -19713, 10, -4 },
              { -35375, 10, -4 },
              { -16235, 10, -4 },
              { -6461, 10, -4 },
              { -836, 10, -4 },
              { -10756, 10, -4 },
              { 13952, 10, -4 },
              { 1912, 10, -4 },
              { 2851, 10, -4 },
              { -13316, 10, -4 },
              { -15482, 10, -4 },
              { 6876, 10, -4 },
              { 23146, 10, -4 },
              { 17295, 10, -4 },
              { 24915, 10, -4 },
              { 30723, 10, -4 },
              { 20825, 10, -4 },
              { 13044, 10, -4 },
              { -36213, 10, -4 },
              { -31511, 10, -4 },
              { -3425, 10, -3 },
              { -24699, 10, -4 },
              { 3878, 10, -4 },
              { -29782, 10, -4 },
              { -58893, 10, -4 },
              { -49518, 10, -4 },
              { -48471, 10, -4 },
              { 46522, 10, -4 },
              { 28358, 10, -4 },
              { 68411, 10, -4 },
              { 49993, 10, -4 },
              { 70193, 10, -4 }
            },
            y {
              { -34265, 10, -4 },
              { -11059, 10, -4 },
              { -10326, 10, -4 },
              { 7432, 10, -4 },
              { 5355, 10, -4 },
              { 9229, 10, -4 },
              { 33747, 10, -4 },
              { 20481, 10, -4 },
              { -29639, 10, -4 },
              { -12157, 10, -4 },
              { -3819, 10, -4 },
              { -15537, 10, -4 },
              { -3327, 10, -4 },
              { -20446, 10, -4 },
              { -3328, 10, -4 },
              { 10616, 10, -4 },
              { -4987, 10, -4 },
              { -18455, 10, -4 },
              { 21693, 10, -4 },
              { -30399, 10, -4 },
              { 9856, 10, -4 },
              { 16001, 10, -4 },
              { 25341, 10, -4 },
              { -14689, 10, -4 },
              { 23838, 10, -4 },
              { 2576, 10, -3 },
              { 28597, 10, -4 },
              { 34771, 10, -4 },
              { 17418, 10, -4 },
              { 34429, 10, -4 },
              { -17654, 10, -4 },
              { -11547, 10, -4 },
              { -7776, 10, -4 },
              { -12055, 10, -4 },
              { -7127, 10, -4 },
              { -17444, 10, -4 },
              { -7604, 10, -4 },
              { -17922, 10, -4 },
              { -13002, 10, -4 },
              { 4778, 10, -4 },
              { -17569, 10, -4 },
              { -9304, 10, -4 },
              { -3896, 10, -4 },
              { -26549, 10, -4 },
              { -1893, 10, -3 },
              { -34631, 10, -4 },
              { -33834, 10, -4 },
              { 21336, 10, -4 },
              { 7624, 10, -4 },
              { -11702, 10, -4 },
              { -24151, 10, -4 },
              { -16684, 10, -4 },
              { 25522, 10, -4 },
              { 353, 10, -2 },
              { 39409, 10, -4 },
              { 32814, 10, -4 },
              { 42346, 10, -4 },
              { 2509, 10, -3 },
              { 16187, 10, -4 },
              { 8144, 10, -4 },
              { 3569, 10, -4 },
              { 4224, 10, -4 },
              { 41796, 10, -4 },
              { 26595, 10, -4 },
              { 39816, 10, -4 },
              { 33476, 10, -4 },
              { 11955, 10, -4 },
              { -13138, 10, -4 },
              { -2238, 10, -4 },
              { -883, 10, -4 },
              { -2866, 10, -4 },
              { -22145, 10, -4 },
              { -3774, 10, -4 },
              { -22314, 10, -4 },
              { -13417, 10, -4 }
            },
            z {
              { -5652, 10, -4 },
              { 12952, 10, -4 },
              { 4154, 10, -4 },
              { 23438, 10, -4 },
              { -23384, 10, -4 },
              { -3224, 10, -3 },
              { -23805, 10, -4 },
              { 21102, 10, -4 },
              { 17443, 10, -4 },
              { 25358, 10, -4 },
              { -2465, 10, -4 },
              { 1007, 10, -4 },
              { -17843, 10, -4 },
              { -9585, 10, -4 },
              { 8624, 10, -4 },
              { 14866, 10, -4 },
              { -26459, 10, -4 },
              { -24306, 10, -4 },
              { 4707, 10, -4 },
              { 2455, 10, -4 },
              { -23045, 10, -4 },
              { 24391, 10, -4 },
              { -3224, 10, -4 },
              { -22089, 10, -4 },
              { -18178, 10, -4 },
              { 1833, 10, -3 },
              { 3507, 10, -4 },
              { 11778, 10, -4 },
              { -338, 10, -3 },
              { -2942, 10, -4 },
              { 15421, 10, -4 },
              { 13228, 10, -4 },
              { 15326, 10, -4 },
              { 639, 10, -3 },
              { 12932, 10, -4 },
              { -6293, 10, -4 },
              { 651, 10, -3 },
              { -12714, 10, -4 },
              { -6312, 10, -4 },
              { -898, 10, -4 },
              { -8223, 10, -4 },
              { 17109, 10, -4 },
              { -37105, 10, -4 },
              { -27979, 10, -4 },
              { -30184, 10, -4 },
              { 12542, 10, -4 },
              { -1965, 10, -4 },
              { 32674, 10, -4 },
              { 29421, 10, -4 },
              { -20509, 10, -4 },
              { -17059, 10, -4 },
              { -32858, 10, -4 },
              { -22473, 10, -4 },
              { 2371, 10, -3 },
              { 18211, 10, -4 },
              { 18087, 10, -4 },
              { 4387, 10, -4 },
              { -10663, 10, -4 },
              { 3198, 10, -4 },
              { -8888, 10, -4 },
              { 31666, 10, -4 },
              { -29242, 10, -4 },
              { 3737, 10, -4 },
              { -5024, 10, -4 },
              { -122, 10, -2 },
              { -33454, 10, -4 },
              { 16498, 10, -4 },
              { 14207, 10, -4 },
              { 24743, 10, -4 },
              { 6891, 10, -4 },
              { 22898, 10, -4 },
              { -11135, 10, -4 },
              { 11494, 10, -4 },
              { -22615, 10, -4 },
              { -11294, 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 "00666B2000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2075717, 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 { 86851, 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 {
                  "10764073 3 15409517401947527878",
                  "11421498 54 17905904921287453977",
                  "11578080 2 17968089871760525381",
                  "12156800 1 17841471126011680518",
                  "12160290 23 18049980234844313944",
                  "12422481 6 17489322870562410418",
                  "12633257 1 15267346223523418306",
                  "12788726 201 18048571773460791052",
                  "13135754 10 18202003205178911410",
                  "13911987 19 16154298077627723690",
                  "14932701 244 18260264170931130880",
                  "15815584 197 17318975675905210128",
                  "16114785 44 18058715914988619435",
                  "1813 80 18336833077846366890",
                  "19319366 153 14419793071209557101",
                  "20600515 1 18266763332021868911",
                  "22121540 332 15837656204437870225",
                  "23419403 2 18189606301722681212",
                  "35225 105 18051683348370218823",
                  "469060 322 17458918054482469178",
                  "484985 159 17968937479108514106",
                  "5080951 261 18194946471486801562",
                  "5081480 168 18041551555079114367",
                  "513202 73 17987244339516929254",
                  "6823239 73 17241592000208198719"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 74391, 10, -2 },
                  { 827, 10, -2 },
                  { 421, 10, -2 },
                  { 299, 10, -2 },
                  { 1085, 10, -2 },
                  { 196, 10, -2 },
                  { -117, 10, -2 },
                  { -65, 10, -1 },
                  { 258, 10, -2 },
                  { -304, 10, -2 },
                  { 4, 10, -2 },
                  { -129, 10, -2 },
                  { 32, 10, -2 },
                  { 35, 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 { 1624694, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3966, 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 "2010.05.05"
            },
            value ivec {
              2,
              5,
              3,
              4,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.52",
          "10 -0.57",
          "12 0.26",
          "13 0.06",
          "14 0.26",
          "15 0.28",
          "16 0.28",
          "17 0.28",
          "19 0.14",
          "2 -0.41",
          "20 0.26",
          "21 0.45",
          "23 -0.28",
          "25 0.48",
          "26 0.42",
          "27 -0.28",
          "3 -0.43",
          "30 0.14",
          "31 0.66",
          "32 0.63",
          "33 0.06",
          "34 0.09",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.68",
          "5 -0.68",
          "6 -0.57",
          "61 0.4",
          "62 0.4",
          "66 0.4",
          "67 0.4",
          "7 -0.68",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "8 -0.68",
          "9 -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 { 68, 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 {
          "17",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "3 19 28 29 hydrophobe",
          "4 1 12 14 20 rings",
          "6 11 12 13 14 17 18 rings",
          "6 16 19 22 23 26 27 rings",
          "6 34 35 36 37 38 39 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 9,
      atom-chiral-def 5,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}