PC-Compounds ::= {
  {
    id {
      id cid 10006229
    },
    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 {
        s,
        f,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34
      },
      aid2 {
        3,
        6,
        21,
        24,
        35,
        27,
        74,
        28,
        75,
        63,
        8,
        9,
        12,
        15,
        10,
        13,
        36,
        11,
        14,
        37,
        11,
        38,
        39,
        40,
        41,
        16,
        42,
        43,
        18,
        19,
        44,
        17,
        20,
        45,
        46,
        47,
        17,
        48,
        49,
        50,
        51,
        21,
        52,
        53,
        54,
        55,
        56,
        22,
        57,
        58,
        59,
        23,
        60,
        25,
        26,
        30,
        31,
        27,
        61,
        62,
        28,
        32,
        29,
        64,
        29,
        65,
        66,
        67,
        33,
        68,
        34,
        69,
        70,
        71,
        35,
        72,
        35,
        73
      },
      order {
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 12,
        bottom 9,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 13,
        bottom 10,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 11,
        bottom 14,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 8,
        top 18,
        bottom 19,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 4,
        top 29,
        bottom 25,
        below 64,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 5,
        top 29,
        bottom 26,
        below 65,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 9,
        lbottom 17,
        right 20,
        rtop 57,
        rbottom 22,
        parity opposite,
        type planar
      },
      planar {
        left 22,
        ltop 20,
        lbottom 60,
        right 23,
        rtop 25,
        rbottom 26,
        parity same,
        type planar
      }
    },
    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 {
              { -60178, 10, -4 },
              { -56158, 10, -4 },
              { -67153, 10, -4 },
              { 92108, 10, -4 },
              { 56146, 10, -4 },
              { -64696, 10, -4 },
              { 973, 10, -4 },
              { -13688, 10, -4 },
              { 7519, 10, -4 },
              { -12457, 10, -4 },
              { 1905, 10, -4 },
              { 3165, 10, -4 },
              { -23113, 10, -4 },
              { 22284, 10, -4 },
              { 6577, 10, -4 },
              { 18103, 10, -4 },
              { 25368, 10, -4 },
              { -37469, 10, -4 },
              { -23338, 10, -4 },
              { 31922, 10, -4 },
              { -43637, 10, -4 },
              { 45968, 10, -4 },
              { 55626, 10, -4 },
              { -58962, 10, -4 },
              { 70247, 10, -4 },
              { 52846, 10, -4 },
              { 78282, 10, -4 },
              { 61025, 10, -4 },
              { 75929, 10, -4 },
              { -51246, 10, -4 },
              { -65761, 10, -4 },
              { 44032, 10, -4 },
              { -5029, 10, -3 },
              { -64806, 10, -4 },
              { -5707, 10, -3 },
              { -17507, 10, -4 },
              { 3347, 10, -4 },
              { -14216, 10, -4 },
              { -19759, 10, -4 },
              { 2003, 10, -4 },
              { 7531, 10, -4 },
              { -2061, 10, -4 },
              { -578, 10, -4 },
              { -19702, 10, -4 },
              { 2619, 10, -4 },
              { 4138, 10, -4 },
              { 1748, 10, -3 },
              { 23087, 10, -4 },
              { 19091, 10, -4 },
              { 21961, 10, -4 },
              { 35886, 10, -4 },
              { -37343, 10, -4 },
              { -43696, 10, -4 },
              { -14887, 10, -4 },
              { -23684, 10, -4 },
              { -32208, 10, -4 },
              { 28701, 10, -4 },
              { -44222, 10, -4 },
              { -38058, 10, -4 },
              { 49282, 10, -4 },
              { 71709, 10, -4 },
              { 74341, 10, -4 },
              { -6282, 10, -3 },
              { 75533, 10, -4 },
              { 59867, 10, -4 },
              { 80218, 10, -4 },
              { 81406, 10, -4 },
              { -45894, 10, -4 },
              { -71874, 10, -4 },
              { 42334, 10, -4 },
              { 38623, 10, -4 },
              { -44261, 10, -4 },
              { -70089, 10, -4 },
              { 93299, 10, -4 },
              { 46779, 10, -4 }
            },
            y {
              { -1085, 10, -3 },
              { 47569, 10, -4 },
              { -15472, 10, -4 },
              { 2775, 10, -4 },
              { 17787, 10, -4 },
              { -13446, 10, -4 },
              { -18305, 10, -4 },
              { -13461, 10, -4 },
              { -9087, 10, -4 },
              { 1898, 10, -4 },
              { 4729, 10, -4 },
              { -32962, 10, -4 },
              { -17748, 10, -4 },
              { -11735, 10, -4 },
              { -16154, 10, -4 },
              { -36167, 10, -4 },
              { -26147, 10, -4 },
              { -12505, 10, -4 },
              { -33039, 10, -4 },
              { -2581, 10, -4 },
              { -16825, 10, -4 },
              { -5551, 10, -4 },
              { 3613, 10, -4 },
              { 6791, 10, -4 },
              { 54, 10, -4 },
              { 17555, 10, -4 },
              { 5091, 10, -4 },
              { 23286, 10, -4 },
              { 2007, 10, -3 },
              { 13731, 10, -4 },
              { 13157, 10, -4 },
              { 2505, 10, -3 },
              { 27602, 10, -4 },
              { 27027, 10, -4 },
              { 34249, 10, -4 },
              { -17223, 10, -4 },
              { -11591, 10, -4 },
              { 702, 10, -3 },
              { 5755, 10, -4 },
              { 11424, 10, -4 },
              { 9633, 10, -4 },
              { -34963, 10, -4 },
              { -40156, 10, -4 },
              { -13747, 10, -4 },
              { -23526, 10, -4 },
              { -6252, 10, -4 },
              { -17048, 10, -4 },
              { -36443, 10, -4 },
              { -46242, 10, -4 },
              { -27809, 10, -4 },
              { -2896, 10, -3 },
              { -1579, 10, -4 },
              { -15937, 10, -4 },
              { -36793, 10, -4 },
              { -37972, 10, -4 },
              { -36343, 10, -4 },
              { 7262, 10, -4 },
              { -27731, 10, -4 },
              { -13079, 10, -4 },
              { -15539, 10, -4 },
              { -10781, 10, -4 },
              { 4361, 10, -4 },
              { -22952, 10, -4 },
              { -497, 10, -4 },
              { 34168, 10, -4 },
              { 25764, 10, -4 },
              { 23169, 10, -4 },
              { 8709, 10, -4 },
              { 7787, 10, -4 },
              { 3543, 10, -3 },
              { 21407, 10, -4 },
              { 33226, 10, -4 },
              { 32211, 10, -4 },
              { -6792, 10, -4 },
              { 20274, 10, -4 }
            },
            z {
              { -3787, 10, -4 },
              { 972, 10, -4 },
              { 8119, 10, -4 },
              { 1873, 10, -4 },
              { 20364, 10, -4 },
              { -18343, 10, -4 },
              { 3034, 10, -4 },
              { 1918, 10, -4 },
              { -7552, 10, -4 },
              { 645, 10, -4 },
              { -4138, 10, -4 },
              { -1232, 10, -4 },
              { 13071, 10, -4 },
              { -8738, 10, -4 },
              { 17328, 10, -4 },
              { -3126, 10, -4 },
              { -12246, 10, -4 },
              { 11052, 10, -4 },
              { 14155, 10, -4 },
              { -702, 10, -3 },
              { -2185, 10, -4 },
              { -8333, 10, -4 },
              { -6613, 10, -4 },
              { -2346, 10, -4 },
              { -7643, 10, -4 },
              { -3228, 10, -4 },
              { 4369, 10, -4 },
              { 8118, 10, -4 },
              { 6624, 10, -4 },
              { -11456, 10, -4 },
              { 7848, 10, -4 },
              { -10046, 10, -4 },
              { -10326, 10, -4 },
              { 8979, 10, -4 },
              { -109, 10, -4 },
              { -7671, 10, -4 },
              { -17453, 10, -4 },
              { 10172, 10, -4 },
              { -6553, 10, -4 },
              { -12803, 10, -4 },
              { 3883, 10, -4 },
              { -10673, 10, -4 },
              { 6047, 10, -4 },
              { 22702, 10, -4 },
              { 24376, 10, -4 },
              { 2131, 10, -3 },
              { 17669, 10, -4 },
              { 664, 10, -3 },
              { -7347, 10, -4 },
              { -22559, 10, -4 },
              { -1218, 10, -3 },
              { 11817, 10, -4 },
              { 19411, 10, -4 },
              { 19958, 10, -4 },
              { 4393, 10, -4 },
              { 197, 10, -2 },
              { -3954, 10, -4 },
              { -2912, 10, -4 },
              { -10799, 10, -4 },
              { -10827, 10, -4 },
              { -8629, 10, -4 },
              { -16886, 10, -4 },
              { -21658, 10, -4 },
              { 13398, 10, -4 },
              { 8798, 10, -4 },
              { -1727, 10, -4 },
              { 15611, 10, -4 },
              { -19454, 10, -4 },
              { 15024, 10, -4 },
              { -7346, 10, -4 },
              { -18719, 10, -4 },
              { -17395, 10, -4 },
              { 16926, 10, -4 },
              { 603, 10, -4 },
              { 21198, 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 "0098AED500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 950129, 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 { 50806, 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 {
                  "10674148 151 17821725071058870704",
                  "10835480 77 18411419467039216159",
                  "10985338 8 18126837210513619843",
                  "11135609 201 18334862680659398579",
                  "11456790 92 18411130334753092960",
                  "11477941 20 15338844153194220411",
                  "11479125 193 17344048921927998688",
                  "12857493 111 17694226569425971214",
                  "13690498 29 17345742131892082063",
                  "13914758 101 18410294718479183114",
                  "14556957 393 15985117309476257369",
                  "15021287 119 15719397256544724415",
                  "15183329 4 17821442486661811820",
                  "15289351 153 18409158897240162842",
                  "19302320 297 18187655712187280532",
                  "19304144 158 18272934933817973999",
                  "19304671 126 17912651207430588805",
                  "19438510 23 18260269620717323723",
                  "21033648 29 18269825554295957272",
                  "21424621 283 18335141972990947115",
                  "21774942 28 18411702058876384372",
                  "21859007 373 18408603669674629380",
                  "24771293 8 18408044004918061276",
                  "2838139 119 18411419552632717318",
                  "3918712 181 18262230020428637413",
                  "393628 179 18339070588113941165",
                  "4169191 19 18187357718823799863",
                  "437795 83 18343017796561777549",
                  "50677037 204 18261958453841291533",
                  "5104073 3 17894917287248932155",
                  "636775 72 18410576214372067768",
                  "6691757 9 16515688870257886883",
                  "99344 41 18411419488519723460"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69427, 10, -2 },
                  { 2411, 10, -2 },
                  { 449, 10, -2 },
                  { 137, 10, -2 },
                  { 1699, 10, -2 },
                  { 15, 10, -1 },
                  { 22, 10, -2 },
                  { 2, 10, 1 },
                  { 119, 10, -2 },
                  { -507, 10, -2 },
                  { 41, 10, -2 },
                  { -13, 10, -2 },
                  { -2, 10, -1 },
                  { 145, 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 { 1455523, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3957, 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 {
              1,
              13,
              5,
              10,
              9,
              11,
              7,
              4,
              2,
              12,
              8,
              3,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 1.14",
          "14 -0.28",
          "17 0.14",
          "2 -0.19",
          "20 -0.15",
          "21 0.11",
          "22 -0.15",
          "23 -0.14",
          "24 -0.01",
          "25 0.14",
          "26 -0.14",
          "27 0.28",
          "28 0.42",
          "3 -0.65",
          "30 -0.15",
          "31 -0.15",
          "32 -0.3",
          "33 -0.15",
          "34 -0.15",
          "35 0.19",
          "4 -0.68",
          "5 -0.68",
          "57 0.15",
          "6 -0.99",
          "60 0.15",
          "63 0.4",
          "68 0.15",
          "69 0.15",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.4",
          "75 0.4",
          "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 {
          "10",
          "1 19 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "5 7 8 9 10 11 rings",
          "6 23 25 26 27 28 29 rings",
          "6 24 30 31 33 34 35 rings",
          "6 7 9 12 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}