PC-Compounds ::= {
  {
    id {
      id cid 67197525
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        o,
        o,
        n,
        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,
        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,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        36,
        36
      },
      aid2 {
        37,
        38,
        38,
        38,
        14,
        49,
        21,
        10,
        13,
        15,
        15,
        20,
        19,
        21,
        26,
        11,
        14,
        39,
        12,
        40,
        41,
        13,
        42,
        43,
        44,
        45,
        46,
        47,
        16,
        17,
        48,
        19,
        23,
        21,
        22,
        24,
        25,
        20,
        50,
        28,
        29,
        27,
        30,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        33,
        34,
        31,
        60,
        32,
        61,
        36,
        62,
        35,
        38,
        35,
        63,
        37,
        64,
        66,
        67,
        68,
        65,
        37,
        69
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 7,
        top 11,
        bottom 14,
        below 39,
        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
        },
        conformers {
          {
            x {
              { -19628, 10, -4 },
              { -72102, 10, -4 },
              { -72845, 10, -4 },
              { -63736, 10, -4 },
              { 59661, 10, -4 },
              { 81, 10, -3 },
              { 53386, 10, -4 },
              { 36407, 10, -4 },
              { -637, 10, -4 },
              { 64258, 10, -4 },
              { 75608, 10, -4 },
              { 73469, 10, -4 },
              { 5827, 10, -3 },
              { 6824, 10, -3 },
              { 39964, 10, -4 },
              { 30947, 10, -4 },
              { 17407, 10, -4 },
              { -21009, 10, -4 },
              { 13356, 10, -4 },
              { 2316, 10, -3 },
              { -6009, 10, -4 },
              { -30605, 10, -4 },
              { 7777, 10, -4 },
              { -24315, 10, -4 },
              { -22774, 10, -4 },
              { -8425, 10, -4 },
              { 2329, 10, -4 },
              { -4291, 10, -3 },
              { -27023, 10, -4 },
              { 3967, 10, -4 },
              { -51633, 10, -4 },
              { -35746, 10, -4 },
              { -6926, 10, -4 },
              { 617, 10, -3 },
              { -4805, 10, -3 },
              { -5286, 10, -4 },
              { -10733, 10, -4 },
              { -64793, 10, -4 },
              { 61453, 10, -4 },
              { 74335, 10, -4 },
              { 85592, 10, -4 },
              { 77516, 10, -4 },
              { 78233, 10, -4 },
              { 55276, 10, -4 },
              { 54784, 10, -4 },
              { 67508, 10, -4 },
              { 78456, 10, -4 },
              { 33922, 10, -4 },
              { 62406, 10, -4 },
              { 20683, 10, -4 },
              { -1809, 10, -3 },
              { -34803, 10, -4 },
              { -22587, 10, -4 },
              { -13639, 10, -4 },
              { -25629, 10, -4 },
              { -30769, 10, -4 },
              { -14157, 10, -4 },
              { -1667, 10, -4 },
              { -15124, 10, -4 },
              { -45985, 10, -4 },
              { -17724, 10, -4 },
              { 8211, 10, -4 },
              { -33086, 10, -4 },
              { -11251, 10, -4 },
              { -54716, 10, -4 },
              { -259, 10, -4 },
              { 5253, 10, -4 },
              { 16472, 10, -4 },
              { -8233, 10, -4 }
            },
            y {
              { -47164, 10, -4 },
              { -8541, 10, -4 },
              { 12938, 10, -4 },
              { 5072, 10, -4 },
              { 2555, 10, -3 },
              { 24195, 10, -4 },
              { -1091, 10, -4 },
              { 15062, 10, -4 },
              { 1162, 10, -3 },
              { 865, 10, -3 },
              { 223, 10, -4 },
              { -13518, 10, -4 },
              { -14856, 10, -4 },
              { 14637, 10, -4 },
              { 206, 10, -3 },
              { -8458, 10, -4 },
              { -5439, 10, -4 },
              { 24268, 10, -4 },
              { 7821, 10, -4 },
              { 1761, 10, -3 },
              { 20024, 10, -4 },
              { 12298, 10, -4 },
              { -16278, 10, -4 },
              { 3263, 10, -3 },
              { 33976, 10, -4 },
              { 6497, 10, -4 },
              { -20893, 10, -4 },
              { 1302, 10, -3 },
              { 696, 10, -4 },
              { -22098, 10, -4 },
              { 214, 10, -3 },
              { -10184, 10, -4 },
              { -31329, 10, -4 },
              { -14903, 10, -4 },
              { -9463, 10, -4 },
              { -32535, 10, -4 },
              { -37151, 10, -4 },
              { 2911, 10, -4 },
              { 16545, 10, -4 },
              { -429, 10, -4 },
              { 4234, 10, -4 },
              { -13767, 10, -4 },
              { -2152, 10, -3 },
              { -2111, 10, -3 },
              { -1939, 10, -3 },
              { 7377, 10, -4 },
              { 18556, 10, -4 },
              { -18855, 10, -4 },
              { 29231, 10, -4 },
              { 28143, 10, -4 },
              { 41643, 10, -4 },
              { 35843, 10, -4 },
              { 26887, 10, -4 },
              { 39757, 10, -4 },
              { 29155, 10, -4 },
              { 41241, 10, -4 },
              { 14364, 10, -4 },
              { 284, 10, -3 },
              { -1486, 10, -4 },
              { 22007, 10, -4 },
              { 48, 10, -4 },
              { -1876, 10, -3 },
              { -19144, 10, -4 },
              { -35071, 10, -4 },
              { -18032, 10, -4 },
              { -18521, 10, -4 },
              { -4007, 10, -4 },
              { -17621, 10, -4 },
              { -37088, 10, -4 }
            },
            z {
              { -2006, 10, -4 },
              { -6259, 10, -4 },
              { -2964, 10, -4 },
              { -21006, 10, -4 },
              { -14799, 10, -4 },
              { 15499, 10, -4 },
              { -13, 10, -3 },
              { -2097, 10, -4 },
              { -3931, 10, -4 },
              { 1494, 10, -4 },
              { 7497, 10, -4 },
              { 1369, 10, -4 },
              { 1016, 10, -4 },
              { -11989, 10, -4 },
              { -1073, 10, -4 },
              { -904, 10, -4 },
              { -1847, 10, -4 },
              { 5248, 10, -4 },
              { -2914, 10, -4 },
              { -2992, 10, -4 },
              { 6029, 10, -4 },
              { 5614, 10, -4 },
              { -1691, 10, -4 },
              { 17943, 10, -4 },
              { -6675, 10, -4 },
              { -15284, 10, -4 },
              { 10292, 10, -4 },
              { -916, 10, -4 },
              { 12481, 10, -4 },
              { -13783, 10, -4 },
              { -583, 10, -4 },
              { 12816, 10, -4 },
              { 10184, 10, -4 },
              { 23443, 10, -4 },
              { 6282, 10, -4 },
              { -13892, 10, -4 },
              { -1907, 10, -4 },
              { -7562, 10, -4 },
              { 8576, 10, -4 },
              { 18378, 10, -4 },
              { 5528, 10, -4 },
              { -8818, 10, -4 },
              { 7103, 10, -4 },
              { -7466, 10, -4 },
              { 10373, 10, -4 },
              { -20155, 10, -4 },
              { -11643, 10, -4 },
              { -52, 10, -4 },
              { -2337, 10, -3 },
              { -3908, 10, -4 },
              { 18521, 10, -4 },
              { 18062, 10, -4 },
              { 27131, 10, -4 },
              { -8498, 10, -4 },
              { -16038, 10, -4 },
              { -4714, 10, -4 },
              { -20025, 10, -4 },
              { -23073, 10, -4 },
              { -121, 10, -2 },
              { -6185, 10, -4 },
              { 17999, 10, -4 },
              { -23223, 10, -4 },
              { 18335, 10, -4 },
              { 19424, 10, -4 },
              { 6704, 10, -4 },
              { 31546, 10, -4 },
              { 23369, 10, -4 },
              { 25972, 10, -4 },
              { -233, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04015A5500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1510895, 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 { 45671, 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 {
                  "10032420 55 18129931304900748601",
                  "10930396 42 18266432435468965792",
                  "1100329 8 18340205309719676697",
                  "11007060 377 18335150786860126152",
                  "11135926 11 18336262345902380421",
                  "11421498 54 17202765878325734699",
                  "11578080 2 12613909165770280838",
                  "13150687 139 18411984628553356318",
                  "13631057 29 18272646810453486977",
                  "13811026 1 18408886247878101874",
                  "13911987 19 18410848855317942775",
                  "14068700 675 18060696204482627929",
                  "14117953 113 18335139765631075517",
                  "15131766 46 16083363192556919460",
                  "15297060 5 18131634495873344947",
                  "15849732 13 17822012016963826518",
                  "15890870 6 18409726266936796247",
                  "17492 54 18411984684719519499",
                  "18681886 176 18409441501255403745",
                  "20028762 73 18201718410092754646",
                  "20511986 3 17968093174922457712",
                  "21133410 90 17058937851969271659",
                  "21583282 1 17605009176707505172",
                  "23559900 14 18261955257958517201",
                  "23569917 315 18340210683442150390",
                  "3383291 50 18342455916292765098",
                  "350125 39 18410295817737954012",
                  "392239 28 18342188768735610449",
                  "4258327 124 17895489128148737676",
                  "463206 1 18271801368122027399",
                  "484989 97 18194398021528016151",
                  "5486654 2 18412830195928503349",
                  "59755656 520 18261385671926825647",
                  "6009941 240 17240768410470388386",
                  "6086070 43 17631455742911724626",
                  "6371009 1 18411982446962774568",
                  "9896288 288 17772475594685490768"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 72625, 10, -2 },
                  { 1707, 10, -2 },
                  { 415, 10, -2 },
                  { 148, 10, -2 },
                  { 1203, 10, -2 },
                  { 224, 10, -2 },
                  { -17, 10, -2 },
                  { -458, 10, -2 },
                  { 35, 10, -1 },
                  { -19, 10, -1 },
                  { 0, 10, 0 },
                  { -74, 10, -2 },
                  { -1, 10, -2 },
                  { -101, 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 { 1575887, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4017, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              118,
              35,
              95,
              56,
              85,
              66,
              120,
              113,
              71,
              13,
              43,
              101,
              115,
              3,
              90,
              50,
              40,
              27,
              109,
              59,
              42,
              44,
              34,
              68,
              121,
              33,
              63,
              116,
              122,
              20,
              103,
              53,
              49,
              110,
              23,
              112,
              88,
              81,
              108,
              107,
              36,
              65,
              77,
              82,
              83,
              117,
              74,
              105,
              98,
              41,
              52,
              119,
              99,
              114,
              97,
              111,
              94,
              24,
              104,
              39,
              86,
              96,
              70,
              67,
              79,
              51,
              92,
              62,
              106,
              15,
              75,
              72,
              2,
              64,
              32,
              60,
              102,
              46,
              10,
              91,
              37,
              61,
              87,
              11,
              100,
              93,
              84,
              28,
              29,
              78,
              7,
              14,
              80,
              48,
              73,
              25,
              89,
              54,
              57,
              12,
              38,
              16,
              6,
              8,
              55,
              18,
              9,
              47,
              31,
              69,
              26,
              5,
              19,
              21,
              76,
              45,
              4,
              58,
              30,
              22,
              17
            }
          }
        }
      }
    },
    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 -0.19",
          "10 0.37",
          "13 0.37",
          "14 0.28",
          "15 0.41",
          "16 -0.15",
          "18 0.2",
          "19 0.12",
          "2 -0.34",
          "20 0.16",
          "21 0.57",
          "22 -0.14",
          "26 0.3",
          "27 -0.14",
          "28 -0.15",
          "29 -0.15",
          "3 -0.34",
          "30 -0.15",
          "31 -0.14",
          "32 -0.15",
          "33 -0.15",
          "34 0.14",
          "35 -0.15",
          "36 -0.15",
          "37 0.19",
          "38 1.16",
          "4 -0.34",
          "48 0.15",
          "49 0.4",
          "5 -0.68",
          "50 0.15",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "69 0.15",
          "7 -0.84",
          "8 -0.62",
          "9 -0.48"
        }
      },
      {
        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 { 9, 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 {
          "9",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "3 18 24 25 hydrophobe",
          "3 7 8 15 cation",
          "5 7 10 11 12 13 rings",
          "6 22 28 29 31 32 35 rings",
          "6 23 27 30 33 36 37 rings",
          "6 8 15 16 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}