PC-Compounds ::= {
  {
    id {
      id cid 44147192
    },
    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,
        82,
        83,
        84,
        85,
        86
      },
      element {
        cl,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        37,
        38,
        38,
        39,
        40,
        40,
        41,
        42,
        43,
        43,
        43,
        44,
        44,
        44,
        45,
        45,
        45
      },
      aid2 {
        36,
        20,
        25,
        23,
        28,
        41,
        24,
        31,
        75,
        31,
        37,
        44,
        39,
        45,
        41,
        16,
        17,
        23,
        21,
        24,
        26,
        14,
        15,
        18,
        46,
        16,
        47,
        48,
        17,
        49,
        50,
        51,
        52,
        53,
        54,
        31,
        55,
        56,
        21,
        28,
        29,
        30,
        22,
        24,
        57,
        58,
        59,
        23,
        60,
        61,
        27,
        32,
        62,
        27,
        33,
        34,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        37,
        38,
        35,
        71,
        36,
        72,
        36,
        73,
        39,
        40,
        74,
        42,
        42,
        76,
        43,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 2,
        top 24,
        bottom 22,
        below 57,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 2,
        top 27,
        bottom 32,
        below 62,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86
        },
        conformers {
          {
            x {
              { 33918, 10, -4 },
              { 926, 10, -4 },
              { -21654, 10, -4 },
              { 49402, 10, -4 },
              { 10341, 10, -4 },
              { -96306, 10, -4 },
              { -90691, 10, -4 },
              { -8755, 10, -4 },
              { -10949, 10, -4 },
              { 33383, 10, -4 },
              { -37134, 10, -4 },
              { 24095, 10, -4 },
              { -63521, 10, -4 },
              { -51207, 10, -4 },
              { -59301, 10, -4 },
              { -40554, 10, -4 },
              { -48502, 10, -4 },
              { -73769, 10, -4 },
              { 45518, 10, -4 },
              { 322, 10, -4 },
              { 34499, 10, -4 },
              { -13056, 10, -4 },
              { -24268, 10, -4 },
              { 11995, 10, -4 },
              { 13842, 10, -4 },
              { 26718, 10, -4 },
              { 21306, 10, -4 },
              { 3936, 10, -3 },
              { 55672, 10, -4 },
              { 52971, 10, -4 },
              { -87545, 10, -4 },
              { 12402, 10, -4 },
              { 34883, 10, -4 },
              { 23499, 10, -4 },
              { 37125, 10, -4 },
              { 31321, 10, -4 },
              { 1146, 10, -4 },
              { 22506, 10, -4 },
              { -6, 10, -4 },
              { 21351, 10, -4 },
              { 44995, 10, -4 },
              { 10095, 10, -4 },
              { 56595, 10, -4 },
              { -11633, 10, -4 },
              { -11333, 10, -4 },
              { -67949, 10, -4 },
              { -54108, 10, -4 },
              { -46934, 10, -4 },
              { -55411, 10, -4 },
              { -67893, 10, -4 },
              { -44301, 10, -4 },
              { -3185, 10, -3 },
              { -45302, 10, -4 },
              { -52441, 10, -4 },
              { -74426, 10, -4 },
              { -70916, 10, -4 },
              { 506, 10, -4 },
              { 38775, 10, -4 },
              { 29667, 10, -4 },
              { -14843, 10, -4 },
              { -13148, 10, -4 },
              { 19606, 10, -4 },
              { 34163, 10, -4 },
              { 32187, 10, -4 },
              { 50889, 10, -4 },
              { 63919, 10, -4 },
              { 60043, 10, -4 },
              { 46838, 10, -4 },
              { 61794, 10, -4 },
              { 56641, 10, -4 },
              { 39251, 10, -4 },
              { 19347, 10, -4 },
              { 43283, 10, -4 },
              { 31346, 10, -4 },
              { -105412, 10, -4 },
              { 29227, 10, -4 },
              { 9887, 10, -4 },
              { 63629, 10, -4 },
              { 52986, 10, -4 },
              { 61507, 10, -4 },
              { -13621, 10, -4 },
              { -3313, 10, -4 },
              { -20638, 10, -4 },
              { -2071, 10, -3 },
              { -3207, 10, -4 },
              { -11574, 10, -4 }
            },
            y {
              { -39744, 10, -4 },
              { -1879, 10, -4 },
              { -2526, 10, -4 },
              { 27611, 10, -4 },
              { 29937, 10, -4 },
              { 8596, 10, -4 },
              { 11948, 10, -4 },
              { -25249, 10, -4 },
              { -47697, 10, -4 },
              { 31593, 10, -4 },
              { 13245, 10, -4 },
              { 15102, 10, -4 },
              { 16322, 10, -4 },
              { 23394, 10, -4 },
              { 3443, 10, -4 },
              { 2578, 10, -3 },
              { 6248, 10, -4 },
              { 1332, 10, -3 },
              { 24988, 10, -4 },
              { 9163, 10, -4 },
              { 25189, 10, -4 },
              { 16064, 10, -4 },
              { 8048, 10, -4 },
              { 19036, 10, -4 },
              { -7715, 10, -4 },
              { 1752, 10, -4 },
              { -9563, 10, -4 },
              { 27511, 10, -4 },
              { 36126, 10, -4 },
              { 11503, 10, -4 },
              { 11306, 10, -4 },
              { -20127, 10, -4 },
              { -195, 10, -4 },
              { -22318, 10, -4 },
              { -12959, 10, -4 },
              { -2399, 10, -3 },
              { -283, 10, -2 },
              { -23286, 10, -4 },
              { -39633, 10, -4 },
              { -34618, 10, -4 },
              { 29774, 10, -4 },
              { -42793, 10, -4 },
              { 29608, 10, -4 },
              { -34933, 10, -4 },
              { -59078, 10, -4 },
              { 23125, 10, -4 },
              { 32991, 10, -4 },
              { 17267, 10, -4 },
              { -378, 10, -3 },
              { -1261, 10, -4 },
              { 32697, 10, -4 },
              { 30486, 10, -4 },
              { -3148, 10, -4 },
              { 12642, 10, -4 },
              { 21826, 10, -4 },
              { 442, 10, -3 },
              { 554, 10, -3 },
              { 24801, 10, -4 },
              { 35057, 10, -4 },
              { 17004, 10, -4 },
              { 25998, 10, -4 },
              { -662, 10, -4 },
              { 37173, 10, -4 },
              { 19625, 10, -4 },
              { 45985, 10, -4 },
              { 36332, 10, -4 },
              { 34683, 10, -4 },
              { 3286, 10, -4 },
              { 1192, 10, -3 },
              { 9015, 10, -4 },
              { 7987, 10, -4 },
              { -31184, 10, -4 },
              { -14096, 10, -4 },
              { -17027, 10, -4 },
              { 7225, 10, -4 },
              { -37073, 10, -4 },
              { -51422, 10, -4 },
              { 37553, 10, -4 },
              { 31353, 10, -4 },
              { 19851, 10, -4 },
              { -29631, 10, -4 },
              { -41852, 10, -4 },
              { -40503, 10, -4 },
              { -64345, 10, -4 },
              { -66081, 10, -4 },
              { -56164, 10, -4 }
            },
            z {
              { 34913, 10, -4 },
              { 16, 10, -3 },
              { 18354, 10, -4 },
              { -19422, 10, -4 },
              { 1982, 10, -4 },
              { -15681, 10, -4 },
              { 612, 10, -3 },
              { -435, 10, -4 },
              { -16454, 10, -4 },
              { -35585, 10, -4 },
              { 11192, 10, -4 },
              { 13495, 10, -4 },
              { -46, 10, -3 },
              { -6323, 10, -4 },
              { 6773, 10, -4 },
              { 4367, 10, -4 },
              { 17197, 10, -4 },
              { -11371, 10, -4 },
              { 46, 10, -2 },
              { 8986, 10, -4 },
              { 15443, 10, -4 },
              { 6449, 10, -4 },
              { 12562, 10, -4 },
              { 751, 10, -3 },
              { -1644, 10, -4 },
              { 18153, 10, -4 },
              { 11534, 10, -4 },
              { -9344, 10, -4 },
              { 7871, 10, -4 },
              { 4736, 10, -4 },
              { -5669, 10, -4 },
              { -10338, 10, -4 },
              { 2945, 10, -3 },
              { 17062, 10, -4 },
              { 34584, 10, -4 },
              { 28484, 10, -4 },
              { -9303, 10, -4 },
              { -19422, 10, -4 },
              { -17352, 10, -4 },
              { -27471, 10, -4 },
              { -32181, 10, -4 },
              { -26436, 10, -4 },
              { -41668, 10, -4 },
              { 9624, 10, -4 },
              { -25044, 10, -4 },
              { 6948, 10, -4 },
              { -10757, 10, -4 },
              { -14367, 10, -4 },
              { -521, 10, -4 },
              { 1168, 10, -3 },
              { 12006, 10, -4 },
              { -231, 10, -4 },
              { 21811, 10, -4 },
              { 25185, 10, -4 },
              { -18264, 10, -4 },
              { -17088, 10, -4 },
              { 1935, 10, -3 },
              { 25482, 10, -4 },
              { 15156, 10, -4 },
              { -4325, 10, -4 },
              { 1108, 10, -3 },
              { -7788, 10, -4 },
              { -9442, 10, -4 },
              { -11852, 10, -4 },
              { 773, 10, -3 },
              { 663, 10, -4 },
              { 17818, 10, -4 },
              { 945, 10, -4 },
              { -1771, 10, -4 },
              { 14742, 10, -4 },
              { 35059, 10, -4 },
              { 12363, 10, -4 },
              { 43469, 10, -4 },
              { -20318, 10, -4 },
              { -123, 10, -2 },
              { -34536, 10, -4 },
              { -33002, 10, -4 },
              { -39055, 10, -4 },
              { -51844, 10, -4 },
              { -41339, 10, -4 },
              { 18981, 10, -4 },
              { 11333, 10, -4 },
              { 6881, 10, -4 },
              { -22989, 10, -4 },
              { -22829, 10, -4 },
              { -35599, 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 "02A1A1F800000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1525784, 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 { 71147, 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 {
                  "10169797 241 18263658264452157459",
                  "11093857 51 18059021592359588718",
                  "11719270 70 18129648734960058763",
                  "11991303 11 18265624353860579687",
                  "13636023 51 17894348856853852849",
                  "13692114 37 17917129689550985691",
                  "15082195 135 18202286866632021103",
                  "15968369 26 18197214746314862551",
                  "19319366 153 18187924028042962704",
                  "21583282 1 18260263067119429932",
                  "21716022 299 17127638388078434980",
                  "21792938 324 11819262413137150023",
                  "21792964 463 17824534408365733799",
                  "22149856 69 17703790272678753225",
                  "23559900 14 18055362331630700009",
                  "27425 322 17823715238080263396",
                  "3103668 31 17840022185110467823",
                  "4112364 45 17095809905423596429",
                  "57527295 17 14547922575957130248"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 86516, 10, -2 },
                  { 171, 10, -1 },
                  { 688, 10, -2 },
                  { 396, 10, -2 },
                  { 5214, 10, -2 },
                  { 838, 10, -2 },
                  { -17, 10, -1 },
                  { -2013, 10, -2 },
                  { -338, 10, -2 },
                  { -644, 10, -2 },
                  { -553, 10, -2 },
                  { -768, 10, -2 },
                  { 16, 10, -1 },
                  { -466, 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 { 1818881, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4856, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              46,
              41,
              34,
              26,
              37,
              45,
              43,
              35,
              24,
              23,
              38,
              27,
              42,
              16,
              31,
              33,
              25,
              22,
              20,
              9,
              32,
              14,
              40,
              44,
              2,
              17,
              30,
              29,
              36,
              39,
              28,
              8,
              21,
              10,
              13,
              7,
              18,
              5,
              6,
              12,
              19,
              15,
              4,
              11,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 -0.18",
          "10 -0.57",
          "11 -0.66",
          "12 -0.48",
          "16 0.3",
          "17 0.3",
          "18 0.06",
          "2 -0.56",
          "20 0.34",
          "21 0.3",
          "22 0.06",
          "23 0.57",
          "24 0.57",
          "25 0.57",
          "26 0.12",
          "27 -0.14",
          "28 0.28",
          "3 -0.57",
          "31 0.66",
          "32 -0.14",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.18",
          "37 0.08",
          "38 -0.15",
          "39 0.08",
          "4 -0.43",
          "40 -0.15",
          "41 0.66",
          "42 -0.15",
          "43 0.06",
          "44 0.28",
          "45 0.28",
          "5 -0.57",
          "6 -0.65",
          "7 -0.57",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.5",
          "76 0.15",
          "77 0.15",
          "8 -0.36",
          "9 -0.36"
        }
      },
      {
        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 { 15, 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 {
          "14",
          "1 10 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 19 29 30 hydrophobe",
          "3 6 7 31 anion",
          "6 11 13 14 15 16 17 rings",
          "6 26 27 33 34 35 36 rings",
          "6 32 37 38 39 40 42 rings",
          "7 2 12 20 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 45,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}