PC-Compounds ::= {
  {
    id {
      id cid 55985090
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        17,
        20,
        12,
        19,
        8,
        12,
        30,
        10,
        19,
        33,
        23,
        27,
        10,
        13,
        11,
        12,
        28,
        29,
        14,
        15,
        16,
        17,
        31,
        18,
        32,
        20,
        34,
        21,
        35,
        18,
        36,
        23,
        22,
        22,
        37,
        38,
        24,
        25,
        39,
        26,
        40,
        27,
        41,
        42
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -279, 10, -4 },
              { 42303, 10, -4 },
              { 26397, 10, -4 },
              { -43642, 10, -4 },
              { 594, 10, -3 },
              { -21253, 10, -4 },
              { -26869, 10, -4 },
              { -2457, 10, -4 },
              { 24713, 10, -4 },
              { -1578, 10, -3 },
              { 36176, 10, -4 },
              { 19336, 10, -4 },
              { 2777, 10, -4 },
              { -23866, 10, -4 },
              { 33833, 10, -4 },
              { 49246, 10, -4 },
              { -5308, 10, -4 },
              { -1863, 10, -3 },
              { -34406, 10, -4 },
              { 44557, 10, -4 },
              { 5997, 10, -3 },
              { 57626, 10, -4 },
              { -37281, 10, -4 },
              { -49979, 10, -4 },
              { -52127, 10, -4 },
              { -4166, 10, -3 },
              { -29336, 10, -4 },
              { 27739, 10, -4 },
              { 16807, 10, -4 },
              { 1661, 10, -4 },
              { 12945, 10, -4 },
              { -34233, 10, -4 },
              { -1504, 10, -3 },
              { 23696, 10, -4 },
              { 51208, 10, -4 },
              { -24906, 10, -4 },
              { 70145, 10, -4 },
              { 65973, 10, -4 },
              { -58161, 10, -4 },
              { -61938, 10, -4 },
              { -43106, 10, -4 },
              { -20847, 10, -4 }
            },
            y {
              { 547, 10, -2 },
              { -28936, 10, -4 },
              { 19624, 10, -4 },
              { 6888, 10, -4 },
              { 8671, 10, -4 },
              { 3787, 10, -4 },
              { -21976, 10, -4 },
              { 19061, 10, -4 },
              { -398, 10, -3 },
              { 16601, 10, -4 },
              { -8938, 10, -4 },
              { 959, 10, -3 },
              { 31931, 10, -4 },
              { 27011, 10, -4 },
              { -16778, 10, -4 },
              { -5726, 10, -4 },
              { 42341, 10, -4 },
              { 39881, 10, -4 },
              { -21, 10, -3 },
              { -21412, 10, -4 },
              { -10357, 10, -4 },
              { -18202, 10, -4 },
              { -14587, 10, -4 },
              { -1965, 10, -3 },
              { -33166, 10, -4 },
              { -41095, 10, -4 },
              { -35073, 10, -4 },
              { -2884, 10, -4 },
              { -11583, 10, -4 },
              { -488, 10, -4 },
              { 3471, 10, -3 },
              { 25998, 10, -4 },
              { -355, 10, -3 },
              { -19328, 10, -4 },
              { 391, 10, -4 },
              { 47997, 10, -4 },
              { -7853, 10, -4 },
              { -21808, 10, -4 },
              { -13491, 10, -4 },
              { -37518, 10, -4 },
              { -51654, 10, -4 },
              { -40817, 10, -4 }
            },
            z {
              { 4803, 10, -4 },
              { 22901, 10, -4 },
              { -10444, 10, -4 },
              { 6459, 10, -4 },
              { -6847, 10, -4 },
              { 1, 10, -4 },
              { -4267, 10, -4 },
              { -2177, 10, -4 },
              { -15014, 10, -4 },
              { 115, 10, -3 },
              { -6869, 10, -4 },
              { -10537, 10, -4 },
              { -939, 10, -4 },
              { 5712, 10, -4 },
              { 4426, 10, -4 },
              { -10542, 10, -4 },
              { 3625, 10, -4 },
              { 6952, 10, -4 },
              { 2625, 10, -4 },
              { 12049, 10, -4 },
              { -2918, 10, -4 },
              { 8376, 10, -4 },
              { 175, 10, -4 },
              { 2439, 10, -4 },
              { -12, 10, -4 },
              { -4588, 10, -4 },
              { -654, 10, -3 },
              { -25514, 10, -4 },
              { -15177, 10, -4 },
              { -7549, 10, -4 },
              { -3286, 10, -4 },
              { 8562, 10, -4 },
              { -3224, 10, -4 },
              { 7403, 10, -4 },
              { -19308, 10, -4 },
              { 10516, 10, -4 },
              { -5773, 10, -4 },
              { 14314, 10, -4 },
              { 6011, 10, -4 },
              { 1641, 10, -4 },
              { -6565, 10, -4 },
              { -10099, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "035643C200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 786629, 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 { 406, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10319688 45 18411420570471920600",
                  "10483366 6 18265600019583754637",
                  "10622 236 17968365741931781674",
                  "11049842 53 17329745044612659932",
                  "11056379 131 18196946474178389948",
                  "114674 6 17617383221946338163",
                  "11552529 35 18264481785660297600",
                  "12107183 9 18199208329148714883",
                  "12128747 34 15407280956483514127",
                  "12293681 25 18122593263134181437",
                  "12523318 42 18197207062681628472",
                  "12788726 201 18336560334511606630",
                  "12969540 37 17977665638886170013",
                  "12990986 174 18412266129341347493",
                  "13004483 165 18341896320307219277",
                  "13631057 29 18408889538402857646",
                  "138480 1 15528563398508283725",
                  "14068700 675 18335138709300975270",
                  "14100547 121 17831572081372740010",
                  "14394314 77 18409733975737999585",
                  "14508693 111 18260830423424785610",
                  "14705955 166 17130424580043962529",
                  "14844126 61 18336831875165606777",
                  "14863182 85 17184474755427468325",
                  "14904385 45 18191314981896013331",
                  "15250474 111 18189336775867266466",
                  "15320294 125 17971191417668109031",
                  "15728490 51 18410011066297061806",
                  "16728300 4 17752495261428094177",
                  "17492 89 17980483683315328335",
                  "19319366 153 17758689132106830988",
                  "20511986 3 17750793255866925256",
                  "20567600 70 18266177416783590862",
                  "20775530 9 18338799043265032607",
                  "20843269 155 18408601470272175906",
                  "21796203 349 17904523840209531331",
                  "22956985 138 18123180466493531760",
                  "23366157 5 17904488746527607933",
                  "23559900 14 18197775721036702927",
                  "3421961 26 18054233403967228701",
                  "345986 75 18188192256913725274",
                  "3882209 13 18057298769513559919",
                  "4394409 98 18118112573020363669",
                  "4409770 3 18263078817535120453",
                  "444735 79 18268413802761426768",
                  "463206 1 18262807396433414211",
                  "50080093 196 17534331241765672722",
                  "613672 6 18272371971026994143",
                  "653340 110 18269274547897772686",
                  "6697151 62 18198887288727395671",
                  "79837 15 17909273485665076545",
                  "9961470 85 17835517116298280959",
                  "9981440 41 17617665358559802033"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51442, 10, -2 },
                  { 1271, 10, -2 },
                  { 659, 10, -2 },
                  { 116, 10, -2 },
                  { 809, 10, -2 },
                  { 573, 10, -2 },
                  { 21, 10, -2 },
                  { -17, 10, 0 },
                  { 158, 10, -2 },
                  { -623, 10, -2 },
                  { 128, 10, -2 },
                  { 156, 10, -2 },
                  { -55, 10, -2 },
                  { -257, 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 { 1118365, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2781, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              258,
              112,
              247,
              323,
              50,
              87,
              308,
              113,
              240,
              21,
              289,
              141,
              321,
              348,
              261,
              192,
              219,
              74,
              198,
              268,
              72,
              299,
              99,
              158,
              203,
              262,
              346,
              139,
              57,
              228,
              184,
              125,
              25,
              312,
              205,
              325,
              28,
              36,
              178,
              77,
              347,
              153,
              351,
              314,
              68,
              339,
              319,
              81,
              320,
              23,
              214,
              30,
              232,
              356,
              44,
              292,
              322,
              281,
              296,
              223,
              341,
              52,
              64,
              7,
              175,
              31,
              316,
              98,
              237,
              128,
              176,
              204,
              336,
              353,
              148,
              13,
              337,
              315,
              179,
              334,
              187,
              129,
              66,
              286,
              78,
              254,
              38,
              332,
              70,
              216,
              177,
              168,
              69,
              259,
              265,
              60,
              26,
              304,
              251,
              209,
              252,
              195,
              215,
              136,
              122,
              106,
              310,
              241,
              97,
              349,
              19,
              24,
              309,
              295,
              144,
              236,
              244,
              16,
              157,
              75,
              105,
              345,
              221,
              284,
              226,
              90,
              287,
              357,
              152,
              273,
              149,
              238,
              210,
              311,
              142,
              5,
              212,
              230,
              352,
              224,
              14,
              58,
              303,
              147,
              155,
              188,
              101,
              130,
              190,
              280,
              301,
              326,
              121,
              165,
              270,
              46,
              138,
              39,
              123,
              213,
              135,
              127,
              227,
              350,
              18,
              45,
              86,
              94,
              233,
              344,
              249,
              330,
              354,
              276,
              193,
              33,
              131,
              211,
              277,
              282,
              43,
              140,
              159,
              199,
              355,
              257,
              35,
              255,
              116,
              343,
              146,
              189,
              54,
              118,
              302,
              2,
              194,
              9,
              256,
              79,
              229,
              96,
              275,
              201,
              114,
              115,
              272,
              207,
              108,
              104,
              55,
              27,
              170,
              82,
              206,
              100,
              274,
              42,
              109,
              172,
              305,
              80,
              67,
              37,
              183,
              263,
              181,
              243,
              300,
              169,
              8,
              56,
              239,
              110,
              293,
              329,
              294,
              182,
              197,
              317,
              220,
              93,
              162,
              167,
              200,
              196,
              164,
              73,
              124,
              267,
              208,
              154,
              163,
              307,
              107,
              264,
              61,
              49,
              260,
              338,
              217,
              150,
              218,
              250,
              137,
              324,
              180,
              298,
              333,
              313,
              253,
              291,
              156,
              103,
              242,
              235,
              248,
              120,
              271,
              225,
              246,
              279,
              143,
              306,
              51,
              278,
              231,
              202,
              71,
              283,
              92,
              173,
              335,
              83,
              245,
              171,
              327,
              234,
              53,
              63,
              59,
              47,
              269,
              166,
              6,
              119,
              340,
              318,
              62,
              186,
              20,
              288,
              290,
              134,
              34,
              85,
              95,
              29,
              102,
              41,
              174,
              88,
              266,
              40,
              331,
              48,
              126,
              297,
              15,
              132,
              328,
              342,
              133,
              145,
              111,
              117,
              11,
              285,
              84,
              185,
              191,
              4,
              222,
              65,
              17,
              160,
              151,
              32,
              161,
              3,
              12,
              91,
              89,
              76,
              10,
              22
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.19",
          "10 0.12",
          "11 -0.14",
          "12 0.57",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.19",
          "18 -0.15",
          "19 0.54",
          "2 -0.19",
          "20 0.19",
          "21 -0.15",
          "22 -0.15",
          "23 0.4",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.16",
          "3 -0.57",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.55",
          "6 -0.55",
          "7 -0.62",
          "8 0.12",
          "9 0.2"
        }
      },
      {
        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 {
          "8",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "6 11 15 16 20 21 22 rings",
          "6 7 23 24 25 26 27 rings",
          "6 8 10 13 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}