PC-Compounds ::= {
  {
    id {
      id cid 107722
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      element {
        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,
        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,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        13,
        63,
        23,
        66,
        4,
        7,
        8,
        15,
        5,
        10,
        30,
        6,
        13,
        31,
        9,
        11,
        32,
        12,
        14,
        33,
        11,
        34,
        35,
        16,
        17,
        19,
        12,
        36,
        37,
        38,
        39,
        40,
        41,
        18,
        42,
        22,
        24,
        43,
        44,
        45,
        46,
        18,
        20,
        21,
        47,
        48,
        49,
        50,
        51,
        52,
        23,
        53,
        54,
        23,
        55,
        56,
        25,
        57,
        58,
        59,
        60,
        61,
        62,
        26,
        64,
        65,
        27,
        67,
        68,
        28,
        29,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 7,
        bottom 8,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 10,
        bottom 5,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 13,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 11,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 14,
        bottom 12,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 17,
        bottom 16,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 5,
        bottom 18,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 7,
        top 22,
        bottom 24,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 2,
        top 21,
        bottom 20,
        below 59,
        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
        },
        conformers {
          {
            x {
              { -14562, 10, -4 },
              { -74896, 10, -4 },
              { 8752, 10, -4 },
              { 1718, 10, -4 },
              { -13574, 10, -4 },
              { -18915, 10, -4 },
              { 23488, 10, -4 },
              { 4237, 10, -4 },
              { -34605, 10, -4 },
              { 9143, 10, -4 },
              { -11048, 10, -4 },
              { 23668, 10, -4 },
              { -20306, 10, -4 },
              { 34074, 10, -4 },
              { 5846, 10, -4 },
              { -41623, 10, -4 },
              { -39737, 10, -4 },
              { -35054, 10, -4 },
              { -38347, 10, -4 },
              { -566, 10, -2 },
              { -54946, 10, -4 },
              { 4843, 10, -3 },
              { -6068, 10, -3 },
              { 32805, 10, -4 },
              { 5253, 10, -3 },
              { 66605, 10, -4 },
              { 70983, 10, -4 },
              { 7052, 10, -3 },
              { 62095, 10, -4 },
              { 4063, 10, -4 },
              { -16325, 10, -4 },
              { -16927, 10, -4 },
              { 2534, 10, -3 },
              { 7435, 10, -4 },
              { 8395, 10, -4 },
              { 8541, 10, -4 },
              { 5096, 10, -4 },
              { -13874, 10, -4 },
              { -13738, 10, -4 },
              { 27219, 10, -4 },
              { 30283, 10, -4 },
              { -18498, 10, -4 },
              { 32758, 10, -4 },
              { -4847, 10, -4 },
              { 9668, 10, -4 },
              { 10378, 10, -4 },
              { -35533, 10, -4 },
              { -3619, 10, -3 },
              { -40602, 10, -4 },
              { -35087, 10, -4 },
              { -49161, 10, -4 },
              { -33885, 10, -4 },
              { -6049, 10, -3 },
              { -61547, 10, -4 },
              { -59513, 10, -4 },
              { -57705, 10, -4 },
              { 55526, 10, -4 },
              { 49684, 10, -4 },
              { -57301, 10, -4 },
              { 31186, 10, -4 },
              { 41987, 10, -4 },
              { 24932, 10, -4 },
              { -1854, 10, -3 },
              { 4543, 10, -3 },
              { 51845, 10, -4 },
              { -77971, 10, -4 },
              { 67129, 10, -4 },
              { 73768, 10, -4 },
              { 81309, 10, -4 },
              { 60291, 10, -4 },
              { 75203, 10, -4 },
              { 76006, 10, -4 },
              { 51846, 10, -4 },
              { 66108, 10, -4 },
              { 61744, 10, -4 }
            },
            y {
              { -25252, 10, -4 },
              { -8437, 10, -4 },
              { 10592, 10, -4 },
              { -2059, 10, -4 },
              { -818, 10, -4 },
              { 2437, 10, -4 },
              { 6122, 10, -4 },
              { 12568, 10, -4 },
              { 4599, 10, -4 },
              { -5164, 10, -4 },
              { 13898, 10, -4 },
              { -94, 10, -3 },
              { -13594, 10, -4 },
              { 16988, 10, -4 },
              { 23372, 10, -4 },
              { -6001, 10, -4 },
              { 3448, 10, -4 },
              { -14021, 10, -4 },
              { 18522, 10, -4 },
              { -7332, 10, -4 },
              { 2725, 10, -4 },
              { 11545, 10, -4 },
              { -8656, 10, -4 },
              { 24069, 10, -4 },
              { 479, 10, -4 },
              { -5021, 10, -4 },
              { -15628, 10, -4 },
              { -10411, 10, -4 },
              { -28031, 10, -4 },
              { -10317, 10, -4 },
              { 7372, 10, -4 },
              { -6538, 10, -4 },
              { -1549, 10, -4 },
              { 4084, 10, -4 },
              { 21533, 10, -4 },
              { -15771, 10, -4 },
              { 576, 10, -4 },
              { 23599, 10, -4 },
              { 1426, 10, -3 },
              { 565, 10, -3 },
              { -9671, 10, -4 },
              { -14164, 10, -4 },
              { 24512, 10, -4 },
              { 255, 10, -2 },
              { 22675, 10, -4 },
              { 32235, 10, -4 },
              { -5569, 10, -4 },
              { 11937, 10, -4 },
              { -21474, 10, -4 },
              { 26596, 10, -4 },
              { 19786, 10, -4 },
              { 20244, 10, -4 },
              { -15982, 10, -4 },
              { 1345, 10, -4 },
              { 12271, 10, -4 },
              { 1262, 10, -4 },
              { 19874, 10, -4 },
              { 7765, 10, -4 },
              { -18291, 10, -4 },
              { 17072, 10, -4 },
              { 29619, 10, -4 },
              { 31628, 10, -4 },
              { -33025, 10, -4 },
              { -7791, 10, -4 },
              { 4487, 10, -4 },
              { 15, 10, -3 },
              { -9256, 10, -4 },
              { 3289, 10, -4 },
              { -185, 10, -2 },
              { -8825, 10, -4 },
              { -17633, 10, -4 },
              { -978, 10, -4 },
              { -26198, 10, -4 },
              { -36164, 10, -4 },
              { -316, 10, -2 }
            },
            z {
              { 9965, 10, -4 },
              { -12175, 10, -4 },
              { 4686, 10, -4 },
              { 9989, 10, -4 },
              { 10421, 10, -4 },
              { -3867, 10, -4 },
              { 632, 10, -3 },
              { -9846, 10, -4 },
              { -3803, 10, -4 },
              { 22955, 10, -4 },
              { -10836, 10, -4 },
              { 20079, 10, -4 },
              { 15861, 10, -4 },
              { 5104, 10, -4 },
              { 12934, 10, -4 },
              { 48, 10, -2 },
              { -18469, 10, -4 },
              { 13355, 10, -4 },
              { 1848, 10, -4 },
              { 3242, 10, -4 },
              { -1978, 10, -3 },
              { 6661, 10, -4 },
              { -11397, 10, -4 },
              { -8444, 10, -4 },
              { -3146, 10, -4 },
              { -618, 10, -4 },
              { -10907, 10, -4 },
              { -25278, 10, -4 },
              { -9655, 10, -4 },
              { 3069, 10, -4 },
              { 17166, 10, -4 },
              { -9943, 10, -4 },
              { -1324, 10, -4 },
              { -1603, 10, -3 },
              { -14443, 10, -4 },
              { 25594, 10, -4 },
              { 31365, 10, -4 },
              { -6649, 10, -4 },
              { -21455, 10, -4 },
              { 28082, 10, -4 },
              { 19836, 10, -4 },
              { 2666, 10, -3 },
              { 1298, 10, -3 },
              { 13753, 10, -4 },
              { 23169, 10, -4 },
              { 8397, 10, -4 },
              { -23128, 10, -4 },
              { -24435, 10, -4 },
              { 19013, 10, -4 },
              { -4787, 10, -4 },
              { 3026, 10, -4 },
              { 11697, 10, -4 },
              { 8771, 10, -4 },
              { 7786, 10, -4 },
              { -16891, 10, -4 },
              { -30296, 10, -4 },
              { 5741, 10, -4 },
              { 16887, 10, -4 },
              { -15387, 10, -4 },
              { -16703, 10, -4 },
              { -10727, 10, -4 },
              { -8349, 10, -4 },
              { 1425, 10, -3 },
              { -2412, 10, -4 },
              { -13302, 10, -4 },
              { -8803, 10, -4 },
              { 9489, 10, -4 },
              { -89, 10, -3 },
              { -8568, 10, -4 },
              { -28831, 10, -4 },
              { -32059, 10, -4 },
              { -26179, 10, -4 },
              { -13026, 10, -4 },
              { -15805, 10, -4 },
              { 692, 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 "0001A4CA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 881468, 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 { 5592, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10670039 82 17894628115263636844",
                  "10906281 52 15285637643022899533",
                  "12011746 2 18040988570982199913",
                  "12166972 35 17203604921561878008",
                  "12236239 1 16486976232242146633",
                  "12596602 18 14979953658352869646",
                  "12760667 363 18131076996195706290",
                  "12788726 201 18337094706264811409",
                  "12954195 1 18261112916034405772",
                  "13383665 225 16661478495101179527",
                  "13533116 47 17632576068156901272",
                  "13690498 29 17460333249974650083",
                  "13782708 43 18060418040487378238",
                  "13914758 101 17560807597841711329",
                  "14117953 113 17603855724996193831",
                  "14251757 52 13984660356658805670",
                  "14931854 50 18114731682086178885",
                  "15052358 14 18113337505436458034",
                  "15131766 46 13118293619822999766",
                  "15183329 4 18040716940218192410",
                  "15475509 35 16773788178882085538",
                  "15575132 122 14923937942821194670",
                  "16728300 4 15769221522851642660",
                  "16994733 274 13406790034284650430",
                  "17349148 13 15338842022531906809",
                  "1813 80 16845303760710764040",
                  "19958102 18 18187930539160693506",
                  "2026 5 18059859411635729782",
                  "20567600 247 17988920051092950446",
                  "21267235 1 17749113331090809377",
                  "21279426 13 17967532414975134800",
                  "21307412 95 18336276686492947526",
                  "21344244 181 18411135857380071218",
                  "21637258 2 17632293467450242488",
                  "21682296 61 18201163165658321550",
                  "21792934 111 12679194786119985915",
                  "22061861 79 18413110571947227310",
                  "2215653 11 18408042910054360214",
                  "22393880 68 17749384922846644504",
                  "23559900 14 18334015038477241920",
                  "23569914 152 17545575886947081814",
                  "23569943 247 18059014969072131511",
                  "23576562 1 16298960882196239991",
                  "335352 9 17531516672138245056",
                  "3418910 222 14418139479189572719",
                  "34797466 226 18260826055242526676",
                  "350125 39 17604138312227300777",
                  "392239 28 9799684888155355454",
                  "4058900 60 15864065429864727056",
                  "4258327 124 14706933947323443099",
                  "437815 12 18413673504705318856",
                  "474113 269 15984820394229234677",
                  "5104073 3 13685726311962246099",
                  "513202 73 17774727463323939520",
                  "5265222 85 17386295397034998190",
                  "5364581 5 10663516211154896242",
                  "59682541 52 18335141986434817102",
                  "59755656 215 17967527961262847458",
                  "6608658 132 15936689259780364700"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58507, 10, -2 },
                  { 1795, 10, -2 },
                  { 226, 10, -2 },
                  { 206, 10, -2 },
                  { 1114, 10, -2 },
                  { 1, 10, -1 },
                  { 1, 10, -1 },
                  { 1051, 10, -2 },
                  { 1118, 10, -2 },
                  { 248, 10, -2 },
                  { 8, 10, -2 },
                  { -1, 10, -2 },
                  { 45, 10, -2 },
                  { 183, 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 { 1214191, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3331, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              3,
              5,
              6,
              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 {
          "11",
          "1 -0.68",
          "13 0.42",
          "16 -0.28",
          "18 -0.29",
          "2 -0.68",
          "20 0.14",
          "23 0.28",
          "49 0.15",
          "63 0.4",
          "66 0.4",
          "9 0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 24 hydrophobe",
          "3 27 28 29 hydrophobe",
          "5 14 22 25 26 27 hydrophobe",
          "5 3 4 7 10 12 rings",
          "6 3 4 5 6 8 11 rings",
          "6 5 6 9 13 16 18 rings",
          "6 9 16 17 20 21 23 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 1
    }
  }
}