PC-Compounds ::= {
  {
    id {
      id cid 6604416
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        33,
        33
      },
      aid2 {
        13,
        19,
        16,
        24,
        19,
        23,
        15,
        50,
        21,
        58,
        22,
        59,
        24,
        31,
        14,
        25,
        44,
        17,
        47,
        48,
        20,
        30,
        56,
        27,
        69,
        70,
        33,
        73,
        74,
        14,
        15,
        34,
        18,
        35,
        16,
        36,
        17,
        37,
        18,
        38,
        39,
        40,
        21,
        41,
        21,
        22,
        42,
        43,
        23,
        26,
        45,
        46,
        27,
        49,
        29,
        51,
        52,
        53,
        54,
        55,
        28,
        57,
        32,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        32,
        33,
        68,
        71,
        72
      },
      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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 1,
        top 14,
        bottom 15,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 8,
        top 13,
        bottom 18,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 4,
        top 13,
        bottom 16,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 2,
        top 17,
        bottom 15,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 9,
        top 18,
        bottom 16,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 1,
        top 3,
        bottom 21,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 10,
        top 21,
        bottom 22,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 5,
        top 20,
        bottom 19,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 6,
        top 20,
        bottom 23,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 2,
        top 7,
        bottom 27,
        below 49,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 11,
        top 24,
        bottom 28,
        below 57,
        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
        },
        conformers {
          {
            x {
              { 15071, 10, -4 },
              { -27422, 10, -4 },
              { 13683, 10, -4 },
              { -505, 10, -4 },
              { 31803, 10, -4 },
              { 45222, 10, -4 },
              { -34571, 10, -4 },
              { 8683, 10, -4 },
              { -34995, 10, -4 },
              { 44583, 10, -4 },
              { -50182, 10, -4 },
              { -30124, 10, -4 },
              { 1662, 10, -4 },
              { 14, 10, -2 },
              { -663, 10, -3 },
              { -21035, 10, -4 },
              { -21241, 10, -4 },
              { -13031, 10, -4 },
              { 16819, 10, -4 },
              { 4164, 10, -3 },
              { 31121, 10, -4 },
              { 36872, 10, -4 },
              { 22474, 10, -4 },
              { -3857, 10, -3 },
              { 13051, 10, -4 },
              { 37955, 10, -4 },
              { -45329, 10, -4 },
              { -35557, 10, -4 },
              { 2062, 10, -3 },
              { 53776, 10, -4 },
              { -28113, 10, -4 },
              { -28082, 10, -4 },
              { -21049, 10, -4 },
              { -2697, 10, -4 },
              { 6474, 10, -4 },
              { -6647, 10, -4 },
              { -26069, 10, -4 },
              { -16816, 10, -4 },
              { -1315, 10, -3 },
              { -17819, 10, -4 },
              { 10083, 10, -4 },
              { 50951, 10, -4 },
              { 33381, 10, -4 },
              { 16873, 10, -4 },
              { 18798, 10, -4 },
              { 21831, 10, -4 },
              { -40178, 10, -4 },
              { -34977, 10, -4 },
              { -45833, 10, -4 },
              { -5727, 10, -4 },
              { 19641, 10, -4 },
              { 4565, 10, -4 },
              { 48211, 10, -4 },
              { 31225, 10, -4 },
              { 35602, 10, -4 },
              { 4895, 10, -3 },
              { -53908, 10, -4 },
              { 40815, 10, -4 },
              { 41698, 10, -4 },
              { -28268, 10, -4 },
              { -41052, 10, -4 },
              { 14333, 10, -4 },
              { 29562, 10, -4 },
              { 23817, 10, -4 },
              { 4954, 10, -3 },
              { 56161, 10, -4 },
              { 63222, 10, -4 },
              { -22618, 10, -4 },
              { -57036, 10, -4 },
              { -55032, 10, -4 },
              { -15976, 10, -4 },
              { -13271, 10, -4 },
              { -24801, 10, -4 },
              { -36531, 10, -4 }
            },
            y {
              { -6738, 10, -4 },
              { -6081, 10, -4 },
              { 16736, 10, -4 },
              { -4345, 10, -4 },
              { 12083, 10, -4 },
              { 24365, 10, -4 },
              { 15029, 10, -4 },
              { -34068, 10, -4 },
              { -28766, 10, -4 },
              { -154, 10, -3 },
              { -6975, 10, -4 },
              { 42565, 10, -4 },
              { -11615, 10, -4 },
              { -2667, 10, -3 },
              { -3515, 10, -4 },
              { -8707, 10, -4 },
              { -23773, 10, -4 },
              { -31876, 10, -4 },
              { 4204, 10, -4 },
              { 9166, 10, -4 },
              { 4135, 10, -4 },
              { 21945, 10, -4 },
              { 20235, 10, -4 },
              { 2686, 10, -4 },
              { -46968, 10, -4 },
              { 3448, 10, -3 },
              { 535, 10, -3 },
              { 12487, 10, -4 },
              { -54758, 10, -4 },
              { -11213, 10, -4 },
              { 2403, 10, -3 },
              { 23151, 10, -4 },
              { 34959, 10, -4 },
              { -10349, 10, -4 },
              { -28076, 10, -4 },
              { 7016, 10, -4 },
              { -3593, 10, -4 },
              { -25272, 10, -4 },
              { -4241, 10, -3 },
              { -31418, 10, -4 },
              { 3334, 10, -4 },
              { 11819, 10, -4 },
              { -6053, 10, -4 },
              { -28714, 10, -4 },
              { 29573, 10, -4 },
              { 12764, 10, -4 },
              { -23727, 10, -4 },
              { -38568, 10, -4 },
              { -2058, 10, -4 },
              { 1153, 10, -4 },
              { -45675, 10, -4 },
              { -53114, 10, -4 },
              { 35774, 10, -4 },
              { 34196, 10, -4 },
              { 43507, 10, -4 },
              { 2536, 10, -4 },
              { 11999, 10, -4 },
              { 11288, 10, -4 },
              { 32075, 10, -4 },
              { 5489, 10, -4 },
              { 16968, 10, -4 },
              { -56604, 10, -4 },
              { -4934, 10, -3 },
              { -6445, 10, -3 },
              { -16592, 10, -4 },
              { -18759, 10, -4 },
              { -6571, 10, -4 },
              { 30413, 10, -4 },
              { -11387, 10, -4 },
              { -4807, 10, -4 },
              { 41816, 10, -4 },
              { 30508, 10, -4 },
              { 49432, 10, -4 },
              { 47939, 10, -4 }
            },
            z {
              { 933, 10, -4 },
              { -877, 10, -4 },
              { -1868, 10, -4 },
              { 23582, 10, -4 },
              { -25495, 10, -4 },
              { 15236, 10, -4 },
              { 6938, 10, -4 },
              { -6603, 10, -4 },
              { 15416, 10, -4 },
              { 6113, 10, -4 },
              { -18916, 10, -4 },
              { 14475, 10, -4 },
              { 614, 10, -4 },
              { 3748, 10, -4 },
              { 10708, 10, -4 },
              { 116, 10, -2 },
              { 14857, 10, -4 },
              { 4709, 10, -4 },
              { -8017, 10, -4 },
              { -355, 10, -3 },
              { -13649, 10, -4 },
              { 3853, 10, -4 },
              { 88, 10, -2 },
              { 741, 10, -4 },
              { -154, 10, -3 },
              { -4963, 10, -4 },
              { -12781, 10, -4 },
              { -22169, 10, -4 },
              { -12164, 10, -4 },
              { 367, 10, -4 },
              { -135, 10, -3 },
              { -14767, 10, -4 },
              { 602, 10, -3 },
              { -9398, 10, -4 },
              { 13395, 10, -4 },
              { 7841, 10, -4 },
              { 19933, 10, -4 },
              { 2479, 10, -3 },
              { 7749, 10, -4 },
              { -5173, 10, -4 },
              { -16631, 10, -4 },
              { -875, 10, -3 },
              { -16963, 10, -4 },
              { -949, 10, -3 },
              { 13218, 10, -4 },
              { 16805, 10, -4 },
              { 226, 10, -2 },
              { 18207, 10, -4 },
              { 7465, 10, -4 },
              { 29669, 10, -4 },
              { 7131, 10, -4 },
              { 1621, 10, -4 },
              { -8603, 10, -4 },
              { -13571, 10, -4 },
              { 801, 10, -4 },
              { 14382, 10, -4 },
              { -11084, 10, -4 },
              { -29059, 10, -4 },
              { 20002, 10, -4 },
              { -26448, 10, -4 },
              { -30532, 10, -4 },
              { -20941, 10, -4 },
              { -1543, 10, -3 },
              { -8202, 10, -4 },
              { -8153, 10, -4 },
              { 7937, 10, -4 },
              { -2662, 10, -4 },
              { -20716, 10, -4 },
              { -12801, 10, -4 },
              { -27613, 10, -4 },
              { -862, 10, -4 },
              { 12327, 10, -4 },
              { 19809, 10, -4 },
              { 864, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0064C68000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 662409, 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 { 116821, 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 {
                  "10439779 11 18265888069575010082",
                  "1100329 8 17474398975979272889",
                  "11513181 2 17912636909020243190",
                  "12160290 23 17971490738244048978",
                  "12403260 363 18412257320569547920",
                  "12422481 6 17897753035369163715",
                  "12788726 201 17683237328504527978",
                  "13583140 156 18198058273786506288",
                  "14251764 38 18413108377093196024",
                  "14466204 15 18267018367670600136",
                  "14713325 29 18262253178274814075",
                  "14955137 171 17257390543943894139",
                  "15775530 1 18045532774914889411",
                  "17349148 13 18341891849283518744",
                  "17818456 19 18334009497794954112",
                  "17980427 23 17908117907434076675",
                  "20764821 26 18338240491168217933",
                  "21033648 144 18187357753035773996",
                  "21033648 29 18198619024485012320",
                  "22907989 373 18118707601535983213",
                  "23559900 14 18409731798727890824",
                  "3298306 158 18410014312591139854",
                  "4409770 3 18120082038230635201",
                  "469060 322 17270877586892464965",
                  "9981440 41 18410282640608978763"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61313, 10, -2 },
                  { 954, 10, -2 },
                  { 61, 10, -1 },
                  { 182, 10, -2 },
                  { 223, 10, -2 },
                  { 541, 10, -2 },
                  { 38, 10, -2 },
                  { -527, 10, -2 },
                  { 206, 10, -2 },
                  { 192, 10, -2 },
                  { -9, 10, -2 },
                  { -95, 10, -2 },
                  { -27, 10, -2 },
                  { 122, 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 { 1251863, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3502, 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,
              77,
              68,
              64,
              25,
              40,
              87,
              36,
              70,
              53,
              83,
              51,
              47,
              69,
              20,
              50,
              61,
              34,
              17,
              8,
              33,
              55,
              78,
              67,
              29,
              79,
              74,
              6,
              18,
              76,
              41,
              62,
              46,
              28,
              71,
              63,
              45,
              31,
              80,
              93,
              26,
              81,
              13,
              91,
              48,
              38,
              92,
              54,
              21,
              35,
              58,
              73,
              88,
              39,
              10,
              15,
              52,
              57,
              56,
              89,
              14,
              42,
              85,
              65,
              44,
              86,
              59,
              11,
              72,
              82,
              16,
              7,
              90,
              12,
              66,
              27,
              43,
              30,
              32,
              4,
              23,
              24,
              5,
              19,
              37,
              84,
              3,
              22,
              60,
              2,
              9,
              49,
              75
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.56",
          "10 -0.9",
          "11 -0.99",
          "12 -0.99",
          "13 0.28",
          "14 0.27",
          "15 0.28",
          "16 0.28",
          "17 0.27",
          "19 0.56",
          "2 -0.56",
          "20 0.27",
          "21 0.28",
          "22 0.28",
          "23 0.28",
          "24 0.56",
          "25 0.27",
          "27 0.27",
          "28 0.14",
          "3 -0.56",
          "30 0.27",
          "31 -0.06",
          "32 -0.29",
          "33 0.41",
          "4 -0.68",
          "44 0.36",
          "47 0.36",
          "48 0.36",
          "5 -0.68",
          "50 0.4",
          "56 0.36",
          "58 0.4",
          "59 0.4",
          "6 -0.68",
          "68 0.15",
          "69 0.36",
          "7 -0.36",
          "70 0.36",
          "73 0.36",
          "74 0.36",
          "8 -0.9",
          "9 -0.99"
        }
      },
      {
        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 { 112, 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 {
          "23",
          "1 1 acceptor",
          "1 10 cation",
          "1 10 donor",
          "1 11 cation",
          "1 11 donor",
          "1 12 cation",
          "1 12 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "6 13 14 15 16 17 18 rings",
          "6 3 19 20 21 22 23 rings",
          "6 7 24 27 28 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 11,
      atom-chiral-def 11,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}