PC-Compounds ::= {
  {
    id {
      id cid 10789991
    },
    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,
        76,
        77,
        78,
        79,
        80,
        81
      },
      element {
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        22,
        72,
        21,
        32,
        81,
        5,
        6,
        11,
        17,
        8,
        9,
        19,
        13,
        16,
        34,
        10,
        12,
        18,
        24,
        10,
        21,
        13,
        35,
        36,
        14,
        14,
        37,
        38,
        15,
        20,
        39,
        40,
        41,
        42,
        43,
        22,
        26,
        27,
        25,
        28,
        44,
        45,
        46,
        47,
        23,
        48,
        49,
        50,
        51,
        52,
        21,
        53,
        54,
        23,
        55,
        56,
        57,
        58,
        59,
        60,
        29,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        30,
        73,
        74,
        31,
        75,
        32,
        33,
        76,
        77,
        78,
        79,
        80
      },
      order {
        single,
        single,
        double,
        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,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 11,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 9,
        bottom 8,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 16,
        bottom 13,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 10,
        top 18,
        bottom 12,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 7,
        top 20,
        bottom 15,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 25,
        bottom 28,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 1,
        top 23,
        bottom 15,
        below 55,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 30,
        ltop 29,
        lbottom 75,
        right 31,
        rtop 32,
        rbottom 33,
        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,
          76,
          77,
          78,
          79,
          80,
          81
        },
        conformers {
          {
            x {
              { 75063, 10, -4 },
              { 13228, 10, -4 },
              { -89183, 10, -4 },
              { -9067, 10, -4 },
              { -3154, 10, -4 },
              { -24282, 10, -4 },
              { 34471, 10, -4 },
              { 12029, 10, -4 },
              { -11643, 10, -4 },
              { 18981, 10, -4 },
              { -372, 10, -3 },
              { 40369, 10, -4 },
              { -25728, 10, -4 },
              { 11698, 10, -4 },
              { 56009, 10, -4 },
              { -33451, 10, -4 },
              { -5337, 10, -4 },
              { 40399, 10, -4 },
              { -589, 10, -3 },
              { 34374, 10, -4 },
              { 19307, 10, -4 },
              { 60828, 10, -4 },
              { 55612, 10, -4 },
              { 37375, 10, -4 },
              { -48372, 10, -4 },
              { 59409, 10, -4 },
              { 63904, 10, -4 },
              { -31026, 10, -4 },
              { -52946, 10, -4 },
              { -67358, 10, -4 },
              { -72229, 10, -4 },
              { -86832, 10, -4 },
              { -62837, 10, -4 },
              { -26838, 10, -4 },
              { -12183, 10, -4 },
              { -7619, 10, -4 },
              { -7413, 10, -4 },
              { -6838, 10, -4 },
              { 3637, 10, -3 },
              { -29544, 10, -4 },
              { -32587, 10, -4 },
              { 14832, 10, -4 },
              { 14953, 10, -4 },
              { -31425, 10, -4 },
              { -10143, 10, -4 },
              { -8297, 10, -4 },
              { 5405, 10, -4 },
              { 36449, 10, -4 },
              { 37337, 10, -4 },
              { -1896, 10, -4 },
              { -1114, 10, -4 },
              { -16534, 10, -4 },
              { 37762, 10, -4 },
              { 37114, 10, -4 },
              { 57464, 10, -4 },
              { 60037, 10, -4 },
              { 58993, 10, -4 },
              { 33374, 10, -4 },
              { 32782, 10, -4 },
              { 4799, 10, -3 },
              { -54464, 10, -4 },
              { -50303, 10, -4 },
              { 70006, 10, -4 },
              { 53582, 10, -4 },
              { 57465, 10, -4 },
              { 59784, 10, -4 },
              { 64252, 10, -4 },
              { 74341, 10, -4 },
              { -22423, 10, -4 },
              { -39502, 10, -4 },
              { -29877, 10, -4 },
              { 7824, 10, -3 },
              { -46803, 10, -4 },
              { -52015, 10, -4 },
              { -74523, 10, -4 },
              { -93212, 10, -4 },
              { -89819, 10, -4 },
              { -5275, 10, -3 },
              { -62197, 10, -4 },
              { -66555, 10, -4 },
              { -86828, 10, -4 }
            },
            y {
              { -1667, 10, -4 },
              { 26774, 10, -4 },
              { 18587, 10, -4 },
              { -8944, 10, -4 },
              { 54, 10, -2 },
              { -621, 10, -3 },
              { -694, 10, -3 },
              { 4916, 10, -4 },
              { 13515, 10, -4 },
              { -598, 10, -3 },
              { -18323, 10, -4 },
              { 7541, 10, -4 },
              { 7188, 10, -4 },
              { -18411, 10, -4 },
              { 8866, 10, -4 },
              { -17084, 10, -4 },
              { -14931, 10, -4 },
              { -15468, 10, -4 },
              { 11396, 10, -4 },
              { 165, 10, -2 },
              { 16826, 10, -4 },
              { -892, 10, -4 },
              { -151, 10, -2 },
              { -13954, 10, -4 },
              { -13283, 10, -4 },
              { 2332, 10, -3 },
              { 6708, 10, -4 },
              { -30221, 10, -4 },
              { -10033, 10, -4 },
              { -5759, 10, -4 },
              { 6785, 10, -4 },
              { 10352, 10, -4 },
              { 18527, 10, -4 },
              { -4552, 10, -4 },
              { 24185, 10, -4 },
              { 12752, 10, -4 },
              { -15367, 10, -4 },
              { -28696, 10, -4 },
              { 11399, 10, -4 },
              { 592, 10, -3 },
              { 13843, 10, -4 },
              { -20325, 10, -4 },
              { -27048, 10, -4 },
              { -18857, 10, -4 },
              { -96, 10, -2 },
              { -25432, 10, -4 },
              { -1466, 10, -3 },
              { -11936, 10, -4 },
              { -25961, 10, -4 },
              { 21602, 10, -4 },
              { 5652, 10, -4 },
              { 12142, 10, -4 },
              { 26825, 10, -4 },
              { 13351, 10, -4 },
              { 2836, 10, -4 },
              { -19854, 10, -4 },
              { -2122, 10, -3 },
              { -8401, 10, -4 },
              { -23908, 10, -4 },
              { -15552, 10, -4 },
              { -21485, 10, -4 },
              { -4683, 10, -4 },
              { 24234, 10, -4 },
              { 26127, 10, -4 },
              { 30718, 10, -4 },
              { 12572, 10, -4 },
              { -3736, 10, -4 },
              { 9897, 10, -4 },
              { -35645, 10, -4 },
              { -37043, 10, -4 },
              { -28765, 10, -4 },
              { -6563, 10, -4 },
              { -2355, 10, -4 },
              { -18899, 10, -4 },
              { -13935, 10, -4 },
              { 1489, 10, -4 },
              { 15857, 10, -4 },
              { 15895, 10, -4 },
              { 23695, 10, -4 },
              { 25652, 10, -4 },
              { 13451, 10, -4 }
            },
            z {
              { -14542, 10, -4 },
              { 12691, 10, -4 },
              { -1715, 10, -3 },
              { 468, 10, -3 },
              { 2197, 10, -4 },
              { 4153, 10, -4 },
              { 23, 10, -4 },
              { 3298, 10, -4 },
              { 12242, 10, -4 },
              { -893, 10, -4 },
              { -6136, 10, -4 },
              { -1176, 10, -4 },
              { 11712, 10, -4 },
              { -6265, 10, -4 },
              { -2783, 10, -4 },
              { 9628, 10, -4 },
              { 18636, 10, -4 },
              { -11494, 10, -4 },
              { -11937, 10, -4 },
              { 9692, 10, -4 },
              { 8745, 10, -4 },
              { -13919, 10, -4 },
              { -12166, 10, -4 },
              { 13505, 10, -4 },
              { 8722, 10, -4 },
              { -743, 10, -3 },
              { 103, 10, -2 },
              { 2118, 10, -4 },
              { -5526, 10, -4 },
              { -5746, 10, -4 },
              { -5179, 10, -4 },
              { -5808, 10, -4 },
              { -4194, 10, -4 },
              { -6362, 10, -4 },
              { 9809, 10, -4 },
              { 22414, 10, -4 },
              { -16028, 10, -4 },
              { -4883, 10, -4 },
              { -10723, 10, -4 },
              { 21904, 10, -4 },
              { 6417, 10, -4 },
              { -16592, 10, -4 },
              { -333, 10, -4 },
              { 20261, 10, -4 },
              { 26902, 10, -4 },
              { 19459, 10, -4 },
              { 20663, 10, -4 },
              { -21119, 10, -4 },
              { -10533, 10, -4 },
              { -12589, 10, -4 },
              { -19948, 10, -4 },
              { -14342, 10, -4 },
              { 8394, 10, -4 },
              { 19798, 10, -4 },
              { -23677, 10, -4 },
              { -3341, 10, -4 },
              { -2063, 10, -3 },
              { 22052, 10, -4 },
              { 13847, 10, -4 },
              { 15305, 10, -4 },
              { 1275, 10, -3 },
              { 1526, 10, -3 },
              { -10086, 10, -4 },
              { -16273, 10, -4 },
              { 398, 10, -4 },
              { 18567, 10, -4 },
              { 13394, 10, -4 },
              { 9176, 10, -4 },
              { 6079, 10, -4 },
              { 3521, 10, -4 },
              { -867, 10, -3 },
              { -6771, 10, -4 },
              { -10272, 10, -4 },
              { -11911, 10, -4 },
              { -6427, 10, -4 },
              { -659, 10, -3 },
              { 3168, 10, -4 },
              { -1071, 10, -4 },
              { -13824, 10, -4 },
              { 3257, 10, -4 },
              { -25067, 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 "00A4A46700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1223433, 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 { 66071, 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 {
                  "10763959 59 18410294756564468829",
                  "10835480 77 18412545452613692161",
                  "10906281 52 18272384048817778339",
                  "11135609 187 18270681008190525776",
                  "11135926 11 17346325899572994615",
                  "11796584 16 18334295413246116314",
                  "12011746 2 18341619243303270514",
                  "12838862 33 18060129977827323160",
                  "13692114 37 12391505390901091005",
                  "13782708 43 11383849159247710997",
                  "13811026 1 18413388752241092171",
                  "14028597 1 14056991711680396965",
                  "14251764 18 14923948972692680275",
                  "14294032 229 17604145904912388205",
                  "15064981 113 17203042981796339165",
                  "15082195 135 18340212980880323416",
                  "15142383 8 18113616785415926576",
                  "15183329 4 18343018874919847985",
                  "15276724 80 17530676594173946917",
                  "21033648 29 18336254755830187041",
                  "21267235 1 18129680668332294974",
                  "21279426 13 18413388752810681051",
                  "21424621 283 17603866676920224275",
                  "21792934 111 18271796901139670986",
                  "221357 26 18201726154445809408",
                  "23559900 14 18200594829436064273",
                  "23576562 1 18268425914384468325",
                  "249057 3 18343582958549385101",
                  "3009799 131 18413108364312990075",
                  "335352 9 18272092698961888503",
                  "350125 39 18342745160252994904",
                  "3633792 109 18060422404458786243",
                  "4073 2 18114183085739608651",
                  "4144715 1 17825394235248562065",
                  "5104073 3 18131361778545571130",
                  "58260988 393 15068610565806151669",
                  "59755656 215 18411982451194067975",
                  "6009941 240 17749113309458100619",
                  "6086070 43 18059289963591058649",
                  "6328613 192 18334016116286978437"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 66152, 10, -2 },
                  { 2097, 10, -2 },
                  { 254, 10, -2 },
                  { 145, 10, -2 },
                  { 2547, 10, -2 },
                  { 8, 10, -2 },
                  { 7, 10, -2 },
                  { -799, 10, -2 },
                  { -994, 10, -2 },
                  { 7, 10, -1 },
                  { 12, 10, -2 },
                  { -48, 10, -2 },
                  { -3, 10, -2 },
                  { 188, 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 { 1388165, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3724, 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 {
              1,
              2,
              4,
              7,
              6,
              3,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.68",
          "10 -0.28",
          "14 0.14",
          "2 -0.57",
          "20 0.06",
          "21 0.49",
          "22 0.28",
          "29 0.14",
          "3 -0.68",
          "30 -0.29",
          "31 -0.28",
          "32 0.42",
          "33 0.14",
          "5 0.14",
          "7 0.14",
          "72 0.4",
          "75 0.15",
          "8 -0.12",
          "81 0.4"
        }
      },
      {
        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 { 7, 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 {
          "13",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 28 hydrophobe",
          "1 3 acceptor",
          "1 3 donor",
          "1 33 hydrophobe",
          "3 15 26 27 hydrophobe",
          "4 16 25 29 30 hydrophobe",
          "5 4 5 6 9 13 rings",
          "6 4 5 8 10 11 14 rings",
          "6 7 12 15 18 22 23 rings",
          "6 7 8 10 12 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}