PC-Compounds ::= {
  {
    id {
      id cid 9548567
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        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
      },
      charge {
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        32,
        32,
        32,
        33,
        33
      },
      aid2 {
        4,
        5,
        6,
        33,
        27,
        70,
        31,
        31,
        32,
        73,
        9,
        13,
        14,
        22,
        10,
        17,
        34,
        11,
        18,
        35,
        12,
        16,
        36,
        15,
        21,
        25,
        19,
        23,
        37,
        16,
        38,
        39,
        20,
        24,
        40,
        41,
        42,
        19,
        43,
        44,
        20,
        45,
        46,
        47,
        48,
        49,
        50,
        26,
        51,
        52,
        53,
        54,
        55,
        28,
        29,
        56,
        27,
        57,
        58,
        59,
        60,
        61,
        27,
        62,
        63,
        64,
        30,
        65,
        66,
        67,
        68,
        69,
        31,
        71,
        72,
        33,
        74,
        75,
        76,
        77
      },
      order {
        single,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 13,
        bottom 14,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 17,
        bottom 10,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 11,
        bottom 18,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 12,
        bottom 16,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 21,
        bottom 15,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 8,
        top 23,
        bottom 19,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 12,
        top 24,
        bottom 20,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 13,
        top 28,
        bottom 29,
        below 56,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 2,
        top 24,
        bottom 26,
        below 64,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 9918, 10, -3 },
              { -7614, 10, -3 },
              { 51612, 10, -4 },
              { 97766, 10, -4 },
              { 103494, 10, -4 },
              { 105706, 10, -4 },
              { 62437, 10, -4 },
              { -12822, 10, -4 },
              { -21285, 10, -4 },
              { -35607, 10, -4 },
              { -42579, 10, -4 },
              { -57548, 10, -4 },
              { 652, 10, -4 },
              { -19393, 10, -4 },
              { -65206, 10, -4 },
              { -34081, 10, -4 },
              { -12415, 10, -4 },
              { -43473, 10, -4 },
              { 1881, 10, -4 },
              { -58087, 10, -4 },
              { -64959, 10, -4 },
              { -11323, 10, -4 },
              { 12908, 10, -4 },
              { -67826, 10, -4 },
              { -58347, 10, -4 },
              { -67185, 10, -4 },
              { -7483, 10, -3 },
              { 26126, 10, -4 },
              { 1305, 10, -3 },
              { 38498, 10, -4 },
              { 51336, 10, -4 },
              { 75933, 10, -4 },
              { 82527, 10, -4 },
              { -22122, 10, -4 },
              { -35221, 10, -4 },
              { -42727, 10, -4 },
              { -337, 10, -4 },
              { -14384, 10, -4 },
              { -18958, 10, -4 },
              { -75086, 10, -4 },
              { -38324, 10, -4 },
              { -34381, 10, -4 },
              { -1353, 10, -3 },
              { -1476, 10, -3 },
              { -42868, 10, -4 },
              { -38939, 10, -4 },
              { 7859, 10, -4 },
              { 6396, 10, -4 },
              { -58599, 10, -4 },
              { -63387, 10, -4 },
              { -59723, 10, -4 },
              { -74817, 10, -4 },
              { -5702, 10, -4 },
              { -6144, 10, -4 },
              { -20957, 10, -4 },
              { 12788, 10, -4 },
              { -73999, 10, -4 },
              { -58541, 10, -4 },
              { -53037, 10, -4 },
              { -54215, 10, -4 },
              { -68768, 10, -4 },
              { -57658, 10, -4 },
              { -72824, 10, -4 },
              { -84953, 10, -4 },
              { 26296, 10, -4 },
              { 26994, 10, -4 },
              { 21653, 10, -4 },
              { 4476, 10, -4 },
              { 13345, 10, -4 },
              { -81134, 10, -4 },
              { 39669, 10, -4 },
              { 37671, 10, -4 },
              { 61152, 10, -4 },
              { 75694, 10, -4 },
              { 81474, 10, -4 },
              { 7702, 10, -3 },
              { 8272, 10, -3 }
            },
            y {
              { 2647, 10, -4 },
              { 15742, 10, -4 },
              { -9992, 10, -4 },
              { -10829, 10, -4 },
              { 12801, 10, -4 },
              { 3335, 10, -4 },
              { 2018, 10, -4 },
              { -225, 10, -4 },
              { -936, 10, -3 },
              { -11289, 10, -4 },
              { 2683, 10, -4 },
              { 155, 10, -3 },
              { -954, 10, -4 },
              { 13641, 10, -4 },
              { -8524, 10, -4 },
              { 12945, 10, -4 },
              { -21606, 10, -4 },
              { -20975, 10, -4 },
              { -15886, 10, -4 },
              { -22119, 10, -4 },
              { 15239, 10, -4 },
              { -5413, 10, -4 },
              { 4302, 10, -4 },
              { -2869, 10, -4 },
              { -3341, 10, -4 },
              { 20696, 10, -4 },
              { 10679, 10, -4 },
              { -1058, 10, -4 },
              { 19628, 10, -4 },
              { 3618, 10, -4 },
              { -2343, 10, -4 },
              { -2046, 10, -4 },
              { 7305, 10, -4 },
              { -4558, 10, -4 },
              { -15753, 10, -4 },
              { 6538, 10, -4 },
              { 4591, 10, -4 },
              { 20428, 10, -4 },
              { 18218, 10, -4 },
              { -104, 10, -2 },
              { 22981, 10, -4 },
              { 10633, 10, -4 },
              { -28776, 10, -4 },
              { -2685, 10, -3 },
              { -17785, 10, -4 },
              { -30951, 10, -4 },
              { -21636, 10, -4 },
              { -1704, 10, -3 },
              { -27225, 10, -4 },
              { -28618, 10, -4 },
              { 22732, 10, -4 },
              { 14091, 10, -4 },
              { -14787, 10, -4 },
              { 1926, 10, -4 },
              { -723, 10, -3 },
              { 1164, 10, -4 },
              { -9922, 10, -4 },
              { -1927, 10, -4 },
              { -1274, 10, -3 },
              { 4061, 10, -4 },
              { -4997, 10, -4 },
              { 23298, 10, -4 },
              { 30092, 10, -4 },
              { 9468, 10, -4 },
              { -12, 10, -1 },
              { 1942, 10, -4 },
              { 23771, 10, -4 },
              { 24032, 10, -4 },
              { 234, 10, -2 },
              { 919, 10, -3 },
              { 14481, 10, -4 },
              { 833, 10, -4 },
              { 8451, 10, -4 },
              { -12294, 10, -4 },
              { -2226, 10, -4 },
              { 7416, 10, -4 },
              { 17558, 10, -4 }
            },
            z {
              { -7081, 10, -4 },
              { -28207, 10, -4 },
              { -7062, 10, -4 },
              { -12574, 10, -4 },
              { -16678, 10, -4 },
              { 5985, 10, -4 },
              { 9628, 10, -4 },
              { 652, 10, -3 },
              { -2607, 10, -4 },
              { 2506, 10, -4 },
              { 3253, 10, -4 },
              { 8026, 10, -4 },
              { -1072, 10, -4 },
              { 6656, 10, -4 },
              { -1206, 10, -4 },
              { 11229, 10, -4 },
              { -4645, 10, -4 },
              { -6418, 10, -4 },
              { -4913, 10, -4 },
              { -2184, 10, -4 },
              { 7645, 10, -4 },
              { 21043, 10, -4 },
              { 6262, 10, -4 },
              { -15328, 10, -4 },
              { 22723, 10, -4 },
              { -6403, 10, -4 },
              { -14963, 10, -4 },
              { 396, 10, -4 },
              { 5925, 10, -4 },
              { 8069, 10, -4 },
              { 254, 10, -3 },
              { 6445, 10, -4 },
              { -3511, 10, -4 },
              { -12504, 10, -4 },
              { 12491, 10, -4 },
              { -7036, 10, -4 },
              { -10533, 10, -4 },
              { 1358, 10, -3 },
              { -3305, 10, -4 },
              { 3249, 10, -4 },
              { 10111, 10, -4 },
              { 21922, 10, -4 },
              { 3568, 10, -4 },
              { -13965, 10, -4 },
              { -1689, 10, -3 },
              { -5991, 10, -4 },
              { 2239, 10, -4 },
              { -14827, 10, -4 },
              { 7507, 10, -4 },
              { -9256, 10, -4 },
              { 13677, 10, -4 },
              { 12374, 10, -4 },
              { 21606, 10, -4 },
              { 2732, 10, -3 },
              { 25879, 10, -4 },
              { 16746, 10, -4 },
              { -21047, 10, -4 },
              { -21079, 10, -4 },
              { 24401, 10, -4 },
              { 29652, 10, -4 },
              { 25708, 10, -4 },
              { -11162, 10, -4 },
              { -5889, 10, -4 },
              { -10919, 10, -4 },
              { 501, 10, -4 },
              { -1013, 10, -3 },
              { 11245, 10, -4 },
              { 10928, 10, -4 },
              { -4354, 10, -4 },
              { -33374, 10, -4 },
              { 7441, 10, -4 },
              { 1864, 10, -3 },
              { 17386, 10, -4 },
              { 258, 10, -3 },
              { 15889, 10, -4 },
              { -12983, 10, -4 },
              { 348, 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 "0091B31700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1000175, 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 { 66169, 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 {
                  "10076449 9 18202848755833924632",
                  "10299344 5 18410294718843108642",
                  "11135926 11 18272370850509942959",
                  "11181472 205 17968654905258134592",
                  "11315181 36 18410293618935705681",
                  "12089408 11 17385441034336325674",
                  "12104220 1 17418382372096632737",
                  "12838862 33 18272640252401974522",
                  "13811026 1 17775564260771637432",
                  "14117953 113 18131918165957703852",
                  "14251764 18 18201719548807330730",
                  "14856354 85 16081090390342976563",
                  "15183329 4 18412539907657640163",
                  "15247644 1 13901907817302464804",
                  "15461852 350 16200428078726652469",
                  "17093844 174 18114177549921980579",
                  "1754911 235 18260550031148676180",
                  "18681886 176 18130496518354208331",
                  "195137 175 18187083957782393700",
                  "20721686 146 16951112964670666743",
                  "21360443 120 18333731308622082850",
                  "21360443 89 10881698905874386793",
                  "21362267 20 13470681551712367532",
                  "21362267 313 16733252458347698424",
                  "21792961 116 17131838647161470458",
                  "23559900 14 18130779084505858761",
                  "23576562 1 18265888236741339045",
                  "24771293 8 17989213611870209624",
                  "249057 3 18272088331850742392",
                  "335352 9 18343299279632102261",
                  "4017518 198 17346600789937683758",
                  "4339292 15 12103550988922541525",
                  "44802255 64 18334285454240369391",
                  "4625314 4 18343301509569402888",
                  "6081469 158 18343584032723907700",
                  "6126387 218 16443063894298046516",
                  "6691757 9 17989213667647080507"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64865, 10, -2 },
                  { 3276, 10, -2 },
                  { 19, 10, -1 },
                  { 161, 10, -2 },
                  { 9354, 10, -2 },
                  { 34, 10, -2 },
                  { 34, 10, -2 },
                  { -548, 10, -2 },
                  { 1351, 10, -2 },
                  { -294, 10, -2 },
                  { 3, 10, -1 },
                  { -243, 10, -2 },
                  { -43, 10, -2 },
                  { 73, 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 { 133407, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3771, 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,
              67,
              82,
              105,
              15,
              103,
              123,
              54,
              102,
              119,
              68,
              81,
              115,
              31,
              46,
              34,
              57,
              120,
              62,
              71,
              74,
              92,
              16,
              55,
              25,
              85,
              45,
              96,
              38,
              79,
              37,
              97,
              50,
              39,
              18,
              65,
              28,
              60,
              98,
              125,
              111,
              59,
              73,
              26,
              44,
              78,
              58,
              93,
              5,
              17,
              35,
              121,
              63,
              106,
              116,
              69,
              19,
              52,
              94,
              107,
              48,
              76,
              33,
              91,
              27,
              77,
              89,
              64,
              86,
              99,
              22,
              51,
              13,
              100,
              11,
              104,
              113,
              14,
              126,
              108,
              95,
              49,
              47,
              23,
              88,
              36,
              10,
              20,
              128,
              83,
              12,
              112,
              41,
              124,
              8,
              53,
              9,
              101,
              4,
              80,
              42,
              114,
              61,
              29,
              127,
              72,
              32,
              118,
              24,
              21,
              117,
              40,
              7,
              87,
              75,
              66,
              6,
              110,
              90,
              3,
              43,
              122,
              84,
              30,
              56,
              2,
              70,
              109
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 1.34",
          "2 -0.68",
          "27 0.28",
          "3 -0.57",
          "30 0.06",
          "31 0.57",
          "32 0.3",
          "33 0.11",
          "4 -0.82",
          "5 -0.82",
          "6 -0.82",
          "7 -0.73",
          "70 0.4",
          "73 0.37"
        }
      },
      {
        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 { 102, 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 {
          "13",
          "1 2 acceptor",
          "1 2 donor",
          "1 29 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "4 1 4 5 6 anion",
          "5 8 9 13 17 19 rings",
          "6 10 11 12 15 18 20 rings",
          "6 12 15 21 24 26 27 rings",
          "6 8 9 10 11 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 9,
      atom-chiral-def 9,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}