PC-Compounds ::= {
  {
    id {
      id cid 70679044
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37,
        38,
        39,
        39,
        39,
        40,
        40,
        40
      },
      aid2 {
        22,
        23,
        19,
        24,
        23,
        33,
        24,
        31,
        26,
        35,
        20,
        61,
        25,
        65,
        27,
        66,
        28,
        67,
        29,
        68,
        30,
        69,
        34,
        70,
        35,
        71,
        36,
        75,
        37,
        38,
        21,
        37,
        59,
        32,
        38,
        64,
        20,
        22,
        41,
        21,
        42,
        23,
        43,
        34,
        44,
        45,
        25,
        46,
        27,
        47,
        28,
        33,
        48,
        29,
        49,
        30,
        50,
        31,
        51,
        32,
        52,
        36,
        53,
        35,
        54,
        55,
        56,
        57,
        58,
        60,
        62,
        63,
        39,
        40,
        72,
        73,
        74,
        76,
        77,
        78
      },
      order {
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 2,
        top 20,
        bottom 22,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 6,
        top 19,
        bottom 21,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 17,
        top 23,
        bottom 20,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 1,
        top 19,
        bottom 34,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 1,
        top 3,
        bottom 21,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 2,
        top 25,
        bottom 4,
        below 46,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 7,
        top 24,
        bottom 27,
        below 47,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 5,
        top 28,
        bottom 33,
        below 48,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 8,
        top 29,
        bottom 25,
        below 49,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 9,
        top 26,
        bottom 30,
        below 50,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 10,
        top 31,
        bottom 27,
        below 51,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 11,
        top 28,
        bottom 32,
        below 52,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 4,
        top 29,
        bottom 36,
        below 53,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 32,
        above 18,
        top 35,
        bottom 30,
        below 54,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 35,
        above 5,
        top 32,
        bottom 13,
        below 60,
        parity counterclockwise,
        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,
          76,
          77,
          78
        },
        conformers {
          {
            x {
              { 5377, 10, -4 },
              { 39966, 10, -4 },
              { -13976, 10, -4 },
              { 51245, 10, -4 },
              { -42646, 10, -4 },
              { 29145, 10, -4 },
              { 63456, 10, -4 },
              { 87777, 10, -4 },
              { -4871, 10, -3 },
              { 7676, 10, -3 },
              { -69359, 10, -4 },
              { 1409, 10, -3 },
              { -52871, 10, -4 },
              { 50439, 10, -4 },
              { -13318, 10, -4 },
              { -87714, 10, -4 },
              { 725, 10, -4 },
              { -77769, 10, -4 },
              { 2751, 10, -3 },
              { 21368, 10, -4 },
              { 6947, 10, -4 },
              { 18133, 10, -4 },
              { -1225, 10, -4 },
              { 50853, 10, -4 },
              { 63742, 10, -4 },
              { -36874, 10, -4 },
              { 75982, 10, -4 },
              { -46535, 10, -4 },
              { 75436, 10, -4 },
              { -60023, 10, -4 },
              { 62015, 10, -4 },
              { -65429, 10, -4 },
              { -23583, 10, -4 },
              { 23365, 10, -4 },
              { -5487, 10, -3 },
              { 60507, 10, -4 },
              { -889, 10, -3 },
              { -87866, 10, -4 },
              { -13487, 10, -4 },
              { -99697, 10, -4 },
              { 28819, 10, -4 },
              { 21897, 10, -4 },
              { 7045, 10, -4 },
              { 16768, 10, -4 },
              { -2547, 10, -4 },
              { 49309, 10, -4 },
              { 64359, 10, -4 },
              { -34877, 10, -4 },
              { 76505, 10, -4 },
              { -42372, 10, -4 },
              { 83842, 10, -4 },
              { -58856, 10, -4 },
              { 60974, 10, -4 },
              { -67731, 10, -4 },
              { -24624, 10, -4 },
              { -20182, 10, -4 },
              { 2427, 10, -3 },
              { 3306, 10, -3 },
              { 3192, 10, -4 },
              { -58434, 10, -4 },
              { 29048, 10, -4 },
              { 57559, 10, -4 },
              { 69785, 10, -4 },
              { -78798, 10, -4 },
              { 62836, 10, -4 },
              { 95384, 10, -4 },
              { -50077, 10, -4 },
              { 68636, 10, -4 },
              { -65582, 10, -4 },
              { 176, 10, -2 },
              { -4978, 10, -3 },
              { -5228, 10, -4 },
              { -21752, 10, -4 },
              { -16938, 10, -4 },
              { 49672, 10, -4 },
              { -96449, 10, -4 },
              { -106867, 10, -4 },
              { -104551, 10, -4 }
            },
            y {
              { -14137, 10, -4 },
              { -8613, 10, -4 },
              { -1313, 10, -4 },
              { 6417, 10, -4 },
              { 3191, 10, -4 },
              { 18036, 10, -4 },
              { -24515, 10, -4 },
              { -9382, 10, -4 },
              { -24786, 10, -4 },
              { 15991, 10, -4 },
              { -25582, 10, -4 },
              { -40106, 10, -4 },
              { 1413, 10, -3 },
              { 23283, 10, -4 },
              { 28328, 10, -4 },
              { 9285, 10, -4 },
              { 18871, 10, -4 },
              { 2064, 10, -4 },
              { -5578, 10, -4 },
              { 6399, 10, -4 },
              { 8928, 10, -4 },
              { -17664, 10, -4 },
              { -4038, 10, -4 },
              { -7031, 10, -4 },
              { -10593, 10, -4 },
              { -7474, 10, -4 },
              { -7645, 10, -4 },
              { -19365, 10, -4 },
              { 6561, 10, -4 },
              { -14825, 10, -4 },
              { 8835, 10, -4 },
              { -2868, 10, -4 },
              { -11059, 10, -4 },
              { -29455, 10, -4 },
              { 8247, 10, -4 },
              { 23104, 10, -4 },
              { 27713, 10, -4 },
              { 7731, 10, -4 },
              { 37125, 10, -4 },
              { 11788, 10, -4 },
              { -2841, 10, -4 },
              { 4868, 10, -4 },
              { 12996, 10, -4 },
              { -21033, 10, -4 },
              { -7523, 10, -4 },
              { -13892, 10, -4 },
              { -5263, 10, -4 },
              { -3703, 10, -4 },
              { -14895, 10, -4 },
              { -27436, 10, -4 },
              { 8259, 10, -4 },
              { -12101, 10, -4 },
              { 1844, 10, -4 },
              { -6241, 10, -4 },
              { -11276, 10, -4 },
              { -20866, 10, -4 },
              { -26805, 10, -4 },
              { -32897, 10, -4 },
              { 18944, 10, -4 },
              { 16152, 10, -4 },
              { 19436, 10, -4 },
              { 29998, 10, -4 },
              { 2661, 10, -3 },
              { 1786, 10, -4 },
              { -29483, 10, -4 },
              { -7351, 10, -4 },
              { -17417, 10, -4 },
              { 15735, 10, -4 },
              { -33015, 10, -4 },
              { -47483, 10, -4 },
              { 23229, 10, -4 },
              { 43658, 10, -4 },
              { 43248, 10, -4 },
              { 31449, 10, -4 },
              { 32452, 10, -4 },
              { 18233, 10, -4 },
              { 17288, 10, -4 },
              { 2868, 10, -4 }
            },
            z {
              { 1995, 10, -4 },
              { -8996, 10, -4 },
              { 182, 10, -4 },
              { 4852, 10, -4 },
              { -4586, 10, -4 },
              { -7175, 10, -4 },
              { -10489, 10, -4 },
              { -6483, 10, -4 },
              { -9149, 10, -4 },
              { -3706, 10, -4 },
              { 8988, 10, -4 },
              { 3733, 10, -4 },
              { 1371, 10, -3 },
              { 29093, 10, -4 },
              { 1924, 10, -4 },
              { -12422, 10, -4 },
              { -14049, 10, -4 },
              { 7349, 10, -4 },
              { -2773, 10, -4 },
              { -10055, 10, -4 },
              { -5553, 10, -4 },
              { -3388, 10, -4 },
              { -5618, 10, -4 },
              { 98, 10, -4 },
              { -7343, 10, -4 },
              { 3089, 10, -4 },
              { 1322, 10, -4 },
              { 3899, 10, -4 },
              { 6949, 10, -4 },
              { 9599, 10, -4 },
              { 13991, 10, -4 },
              { 167, 10, -3 },
              { -3463, 10, -4 },
              { 4752, 10, -4 },
              { 865, 10, -4 },
              { 19132, 10, -4 },
              { -9516, 10, -4 },
              { -239, 10, -4 },
              { -20328, 10, -4 },
              { 8137, 10, -4 },
              { 7802, 10, -4 },
              { -20904, 10, -4 },
              { 4653, 10, -4 },
              { -13754, 10, -4 },
              { -15961, 10, -4 },
              { 8538, 10, -4 },
              { -16899, 10, -4 },
              { 13206, 10, -4 },
              { 9541, 10, -4 },
              { 10021, 10, -4 },
              { 13761, 10, -4 },
              { 20164, 10, -4 },
              { 22397, 10, -4 },
              { -852, 10, -3 },
              { -14377, 10, -4 },
              { 57, 10, -4 },
              { 15338, 10, -4 },
              { 1032, 10, -4 },
              { -23908, 10, -4 },
              { -584, 10, -3 },
              { 2448, 10, -4 },
              { 11152, 10, -4 },
              { 23759, 10, -4 },
              { 17455, 10, -4 },
              { -2152, 10, -4 },
              { -775, 10, -4 },
              { -15338, 10, -4 },
              { -9037, 10, -4 },
              { 13991, 10, -4 },
              { 9006, 10, -4 },
              { 12236, 10, -4 },
              { -23273, 10, -4 },
              { -16619, 10, -4 },
              { -29017, 10, -4 },
              { 32238, 10, -4 },
              { 16355, 10, -4 },
              { 198, 10, -3 },
              { 12191, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04367A0400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1029185, 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 { 152484, 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 {
                  "10050765 1 17973441006143336158",
                  "10190108 129 18334013865761012686",
                  "11135926 11 18334568041128364919",
                  "12013929 2 18343024350650053742",
                  "12522641 24 18060696178960159450",
                  "12664476 115 18343297064447264568",
                  "12758862 56 17895197731924290337",
                  "12838862 33 18335689543035545199",
                  "13811026 1 18410855473023619683",
                  "14394314 77 18409165524242922459",
                  "15131766 46 16771523330841938888",
                  "15183329 4 15936407857865660714",
                  "15301273 46 18411135844183185778",
                  "15419008 47 18412822478558581424",
                  "15461852 350 17131827695190161679",
                  "15840311 113 18202563990469159564",
                  "16087824 20 18261393283801169653",
                  "16120349 18 17917708002554497234",
                  "18608769 82 18409445899976634574",
                  "19315958 150 17703799098140837711",
                  "19841028 212 16950838103796347330",
                  "21792934 111 18410854356749477901",
                  "23576562 1 12534761912129783690",
                  "24771293 8 18268421524748698940",
                  "249057 3 18333454253656433407",
                  "3383291 50 18041564762194130627",
                  "350125 39 18409730677762623180",
                  "4625314 4 17704069616281065863",
                  "57828716 16 15647324200329436861",
                  "6009941 240 17821734936255825651",
                  "6691757 9 16702026409575877191",
                  "9962374 69 11458717139993616835"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 71931, 10, -2 },
                  { 2851, 10, -2 },
                  { 345, 10, -2 },
                  { 143, 10, -2 },
                  { 2157, 10, -2 },
                  { 0, 10, 0 },
                  { 51, 10, -2 },
                  { -167, 10, -2 },
                  { 668, 10, -2 },
                  { -42, 10, -2 },
                  { -37, 10, -2 },
                  { -129, 10, -2 },
                  { -115, 10, -2 },
                  { 261, 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 { 1477684, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4036, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              30,
              38,
              19,
              43,
              23,
              41,
              16,
              21,
              11,
              39,
              45,
              25,
              31,
              28,
              22,
              33,
              40,
              24,
              5,
              35,
              36,
              32,
              18,
              8,
              37,
              6,
              10,
              15,
              26,
              17,
              42,
              13,
              7,
              14,
              27,
              29,
              34,
              44,
              12,
              20,
              9,
              3,
              4,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "51",
          "1 -0.56",
          "10 -0.68",
          "11 -0.68",
          "12 -0.68",
          "13 -0.68",
          "14 -0.68",
          "15 -0.57",
          "16 -0.57",
          "17 -0.73",
          "18 -0.73",
          "19 0.28",
          "2 -0.56",
          "20 0.28",
          "21 0.3",
          "22 0.28",
          "23 0.56",
          "24 0.56",
          "25 0.28",
          "26 0.28",
          "27 0.28",
          "28 0.28",
          "29 0.28",
          "3 -0.56",
          "30 0.28",
          "31 0.28",
          "32 0.3",
          "33 0.28",
          "34 0.28",
          "35 0.56",
          "36 0.28",
          "37 0.57",
          "38 0.57",
          "39 0.06",
          "4 -0.56",
          "40 0.06",
          "5 -0.56",
          "59 0.37",
          "6 -0.68",
          "61 0.4",
          "64 0.37",
          "65 0.4",
          "66 0.4",
          "67 0.4",
          "68 0.4",
          "69 0.4",
          "7 -0.68",
          "70 0.4",
          "71 0.4",
          "75 0.4",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        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 { 146, 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 {
          "30",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 11 donor",
          "1 12 acceptor",
          "1 12 donor",
          "1 13 acceptor",
          "1 13 donor",
          "1 14 acceptor",
          "1 14 donor",
          "1 15 acceptor",
          "1 16 acceptor",
          "1 17 donor",
          "1 18 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "6 1 19 20 21 22 23 rings",
          "6 4 24 25 27 29 31 rings",
          "6 5 26 28 30 32 35 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 15,
      atom-chiral-def 15,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}