PC-Compound ::= {
  id {
    id cid 60187438
  },
  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
    },
    element {
      f,
      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,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      20,
      20,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      34,
      34,
      34
    },
    aid2 {
      33,
      12,
      14,
      17,
      49,
      19,
      32,
      34,
      11,
      19,
      46,
      9,
      18,
      20,
      19,
      22,
      51,
      10,
      21,
      13,
      14,
      35,
      15,
      16,
      36,
      15,
      37,
      38,
      17,
      39,
      40,
      41,
      18,
      42,
      43,
      44,
      45,
      47,
      48,
      21,
      50,
      23,
      24,
      25,
      26,
      27,
      28,
      52,
      29,
      53,
      30,
      54,
      31,
      55,
      33,
      56,
      33,
      57,
      32,
      58,
      32,
      59,
      60,
      61,
      62
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 6,
      top 14,
      bottom 13,
      below 35,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 2,
      top 16,
      bottom 15,
      below 36,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 2,
      top 11,
      bottom 17,
      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
      },
      conformers {
        {
          x {
            { -1046, 10, -2 },
            { -879, 10, -4 },
            { 595, 10, -3 },
            { -40878, 10, -4 },
            { 81361, 10, -4 },
            { -27663, 10, -4 },
            { 30454, 10, -4 },
            { -50368, 10, -4 },
            { 3837, 10, -3 },
            { 48502, 10, -4 },
            { -14985, 10, -4 },
            { 3325, 10, -4 },
            { -11862, 10, -4 },
            { -3513, 10, -4 },
            { -7693, 10, -4 },
            { 6627, 10, -4 },
            { -6341, 10, -4 },
            { 17942, 10, -4 },
            { -39892, 10, -4 },
            { 35282, 10, -4 },
            { 46761, 10, -4 },
            { -64206, 10, -4 },
            { 55611, 10, -4 },
            { -73311, 10, -4 },
            { -68748, 10, -4 },
            { 50665, 10, -4 },
            { 69208, 10, -4 },
            { -86957, 10, -4 },
            { -82394, 10, -4 },
            { 59314, 10, -4 },
            { 77858, 10, -4 },
            { 72911, 10, -4 },
            { -91498, 10, -4 },
            { 75644, 10, -4 },
            { -15962, 10, -4 },
            { 12185, 10, -4 },
            { -3631, 10, -4 },
            { -20449, 10, -4 },
            { 5635, 10, -4 },
            { -16476, 10, -4 },
            { -4328, 10, -4 },
            { -2166, 10, -4 },
            { 9454, 10, -4 },
            { -12785, 10, -4 },
            { -10929, 10, -4 },
            { -27727, 10, -4 },
            { 20808, 10, -4 },
            { 15438, 10, -4 },
            { 3918, 10, -4 },
            { 30307, 10, -4 },
            { -47823, 10, -4 },
            { -69905, 10, -4 },
            { -62329, 10, -4 },
            { 40104, 10, -4 },
            { 73292, 10, -4 },
            { -94049, 10, -4 },
            { -85947, 10, -4 },
            { 54809, 10, -4 },
            { 88442, 10, -4 },
            { 83784, 10, -4 },
            { 71362, 10, -4 },
            { 68424, 10, -4 }
          },
          y {
            { -10584, 10, -4 },
            { 10734, 10, -4 },
            { -12112, 10, -4 },
            { -14763, 10, -4 },
            { -30954, 10, -4 },
            { -276, 10, -4 },
            { 25931, 10, -4 },
            { 22, 10, -3 },
            { 32465, 10, -4 },
            { 24394, 10, -4 },
            { -4519, 10, -4 },
            { 17921, 10, -4 },
            { 3462, 10, -4 },
            { -3078, 10, -4 },
            { 17786, 10, -4 },
            { 32155, 10, -4 },
            { -10042, 10, -4 },
            { 32399, 10, -4 },
            { -5835, 10, -4 },
            { 13527, 10, -4 },
            { 12753, 10, -4 },
            { -2535, 10, -4 },
            { 1563, 10, -4 },
            { 4555, 10, -4 },
            { -12343, 10, -4 },
            { -11345, 10, -4 },
            { 354, 10, -3 },
            { 184, 10, -3 },
            { -1506, 10, -3 },
            { -22274, 10, -4 },
            { -7389, 10, -4 },
            { -20296, 10, -4 },
            { -7968, 10, -4 },
            { -43872, 10, -4 },
            { -15099, 10, -4 },
            { 13034, 10, -4 },
            { -1441, 10, -4 },
            { 3588, 10, -4 },
            { -7399, 10, -4 },
            { 23218, 10, -4 },
            { 22877, 10, -4 },
            { 36894, 10, -4 },
            { 38103, 10, -4 },
            { -3986, 10, -4 },
            { -19848, 10, -4 },
            { 7584, 10, -4 },
            { 42649, 10, -4 },
            { 27006, 10, -4 },
            { -16582, 10, -4 },
            { 6765, 10, -4 },
            { 7488, 10, -4 },
            { 12222, 10, -4 },
            { -18244, 10, -4 },
            { -13229, 10, -4 },
            { 13512, 10, -4 },
            { 7356, 10, -4 },
            { -22695, 10, -4 },
            { -32023, 10, -4 },
            { -5788, 10, -4 },
            { -51159, 10, -4 },
            { -44859, 10, -4 },
            { -46344, 10, -4 }
          },
          z {
            { 1069, 10, -4 },
            { -7026, 10, -4 },
            { -2429, 10, -3 },
            { 12551, 10, -4 },
            { 2176, 10, -4 },
            { 313, 10, -4 },
            { -4563, 10, -4 },
            { -2827, 10, -4 },
            { 4097, 10, -4 },
            { 704, 10, -3 },
            { 584, 10, -3 },
            { 4615, 10, -4 },
            { 18526, 10, -4 },
            { -4301, 10, -4 },
            { 15223, 10, -4 },
            { 34, 10, -3 },
            { -17567, 10, -4 },
            { -9931, 10, -4 },
            { 4168, 10, -4 },
            { -7399, 10, -4 },
            { 82, 10, -4 },
            { -1831, 10, -4 },
            { 602, 10, -4 },
            { -9667, 10, -4 },
            { 6985, 10, -4 },
            { -1273, 10, -4 },
            { 3006, 10, -4 },
            { -8685, 10, -4 },
            { 7969, 10, -4 },
            { -742, 10, -4 },
            { 3538, 10, -4 },
            { 1664, 10, -4 },
            { 134, 10, -4 },
            { 164, 10, -4 },
            { 8576, 10, -4 },
            { 8831, 10, -4 },
            { 2388, 10, -3 },
            { 25341, 10, -4 },
            { -8, 10, -4 },
            { 11513, 10, -4 },
            { 24325, 10, -4 },
            { -419, 10, -3 },
            { 9108, 10, -4 },
            { -2402, 10, -3 },
            { -15956, 10, -4 },
            { -6116, 10, -4 },
            { -12518, 10, -4 },
            { -19126, 10, -4 },
            { -32683, 10, -4 },
            { -14214, 10, -4 },
            { -9469, 10, -4 },
            { -16578, 10, -4 },
            { 13371, 10, -4 },
            { -3053, 10, -4 },
            { 4464, 10, -4 },
            { -14784, 10, -4 },
            { 14828, 10, -4 },
            { -2259, 10, -4 },
            { 5406, 10, -4 },
            { 896, 10, -4 },
            { -9869, 10, -4 },
            { 8021, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "0396632E00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 831223, 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 { 55877, 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 {
                "10055352 69 8718527424750044387",
                "10066227 49 18410575093838848963",
                "10258705 36 18042416875406061307",
                "10533779 47 18262531376892929507",
                "11374522 155 11311472728772170322",
                "11374522 175 18336262341196924467",
                "117089 54 18195253214030992470",
                "11719270 70 17917999403686140583",
                "11828042 163 18048878495010480021",
                "12133447 93 16588291771261991085",
                "12592606 108 18409167692652404139",
                "13811026 1 18408322176753119065",
                "14202775 3 18261115232045626507",
                "14216079 64 18409448077319338242",
                "14617042 71 9367342652264029547",
                "15183329 4 17749105599780996049",
                "15475509 8 16153706539822873405",
                "15840311 113 17968377952718619301",
                "16664035 1 18413669132460611256",
                "18393751 57 12463565163093682584",
                "19301676 85 18334299742911326274",
                "19301679 30 18269557148688190790",
                "19304671 126 14201697376804044478",
                "19315958 150 18339640174282744352",
                "19841028 212 18408601453445689674",
                "21133410 58 18335701684523807018",
                "21781055 127 15936689273625289981",
                "3103668 31 17749660788966462741",
                "4149490 64 18340492270314597379",
                "4561138 5 17988363788325099304",
                "474113 269 18411983529183646318",
                "57634706 280 12103846756806329540",
                "59682541 35 12319734787041272893",
                "6081469 158 18186519878305379510",
                "6204607 403 7925625639782951991"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 64405, 10, -2 },
                { 3031, 10, -2 },
                { 366, 10, -2 },
                { 126, 10, -2 },
                { 3917, 10, -2 },
                { 16, 10, -2 },
                { 2, 10, -1 },
                { -2514, 10, -2 },
                { -1, 10, 0 },
                { -992, 10, -2 },
                { -2, 10, -2 },
                { 82, 10, -2 },
                { 1, 10, -2 },
                { 62, 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 { 1372201, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3582, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            5,
            31,
            35,
            32,
            30,
            12,
            14,
            38,
            28,
            27,
            13,
            15,
            29,
            19,
            26,
            11,
            17,
            24,
            2,
            36,
            20,
            9,
            8,
            21,
            37,
            18,
            16,
            34,
            7,
            10,
            33,
            23,
            25,
            6,
            3,
            22,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "43",
        "1 -0.19",
        "10 -0.23",
        "11 0.3",
        "12 0.28",
        "14 0.28",
        "17 0.28",
        "18 0.26",
        "19 0.69",
        "2 -0.56",
        "20 -0.3",
        "21 0.17",
        "22 0.12",
        "23 0.05",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.68",
        "30 -0.15",
        "31 -0.15",
        "32 0.08",
        "33 0.19",
        "34 0.28",
        "4 -0.57",
        "46 0.37",
        "49 0.4",
        "5 -0.36",
        "50 0.15",
        "51 0.37",
        "52 0.15",
        "53 0.15",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "57 0.15",
        "58 0.15",
        "59 0.15",
        "6 -0.73",
        "7 0.31",
        "8 -0.55",
        "9 -0.42"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 112, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "11",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 donor",
        "1 8 donor",
        "5 7 9 10 20 21 rings",
        "6 2 11 12 13 14 15 rings",
        "6 22 24 25 28 29 33 rings",
        "6 23 26 27 30 31 32 rings"
      }
    }
  },
  count {
    heavy-atom 34,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}