TJL0542
     RDKit          3D

 79 84  0  0  1  0  0  0  0  0999 V2000
   -0.7998    0.4451    1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    0.9471    2.3935 C   0  0  0  0  0  2  0  0  0  0  0  0
   12.7232    0.8972   -2.1062 C   0  0  0  0  0  2  0  0  0  0  0  0
   10.9192    0.5689   -0.9369 C   0  0  0  0  0  2  0  0  0  0  0  0
    6.1914    1.3850   -0.7634 C   0  0  0  0  0  2  0  0  0  0  0  0
    4.6755    2.2899    0.5019 C   0  0  0  0  0  2  0  0  0  0  0  0
    3.8264    2.7866    3.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6404    1.7482    3.0724 C   0  0  0  0  0  2  0  0  0  0  0  0
   13.4029    0.7925   -3.4923 C   0  0  0  0  0  2  0  0  0  0  0  0
    9.4848   -0.0011   -0.8955 C   0  0  0  0  0  2  0  0  0  0  0  0
    7.3541    0.3732   -0.8207 C   0  0  0  0  0  2  0  0  0  0  0  0
    4.1451    2.4562    1.9551 C   0  0  0  0  0  2  0  0  0  0  0  0
   -1.5324    1.3345    1.3295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    3.2948    3.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103    0.7392   -4.8480 N   0  0  0  0  0  2  0  0  0  0  0  0
    8.2806   -0.5797   -0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    2.6077    3.8121 N   0  0  0  0  0  2  0  0  0  0  0  0
   12.1687    1.0486   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    2.2258   -0.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.3892    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -0.8940    1.8606 N   0  0  0  0  0  2  0  0  0  0  0  0
   -2.5867   -2.7265    1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178   -3.0305    0.7383 C   0  0  0  0  0  3  0  0  0  0  0  0
   -4.9373   -2.0850    0.7112 C   0  0  0  0  0  3  0  0  0  0  0  0
   -4.6370   -0.8303    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.5311    1.6003 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6370   -3.7497    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    0.3032    1.0244 C   0  0  0  0  0  2  0  0  0  0  0  0
   -5.9528    1.6747    0.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -5.5971    1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -5.0849    0.9447 C   0  0  0  0  0  3  0  0  0  0  0  0
   -1.7430   -5.9519   -0.1979 C   0  0  0  0  0  3  0  0  0  0  0  0
   -2.6116   -7.1475   -0.5326 C   0  0  0  0  0  3  0  0  0  0  0  0
   -3.6422   -7.5496    0.5123 C   0  0  0  0  0  3  0  0  0  0  0  0
   -3.6908   -6.8470    1.8171 C   0  0  0  0  0  3  0  0  0  0  0  0
   -4.4234   -7.2948    3.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438   -7.5989   -1.7397 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5563   -5.8194   -0.6588 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.5175   -8.4468    0.3052 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3879   -6.5546    3.5302 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9664   -8.2974    3.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    2.4745    2.0266 C   0  0  0  0  0  2  0  0  0  0  0  0
   -5.3989    3.4458    3.2215 C   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2101    2.2668   -0.2842 C   0  0  0  0  0  2  0  0  0  0  0  0
   -4.6051    3.0083   -1.5005 C   0  0  0  0  0  1  0  0  0  0  0  0
   -7.3768    1.8318    0.5407 C   0  0  0  0  0  2  0  0  0  0  0  0
   15.3401    0.8713   -4.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    0.6673   -3.7074 C   0  0  0  0  0  2  0  0  0  0  0  0
   16.6353    0.4669   -2.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9846    1.0879   -5.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9585    1.4662   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7906    1.0612   -0.1488 C   0  0  0  0  0  3  0  0  0  0  0  0
   15.9370   -0.0805    0.0838 C   0  0  0  0  0  3  0  0  0  0  0  0
   16.1996   -1.2490   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6953   -0.8942   -2.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2959    2.6075   -1.8828 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1208   -2.4051   -0.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5887    1.7993    0.9876 C   0  0  0  0  0  1  0  0  0  0  0  0
   15.1874   -0.2830    1.4499 C   0  0  0  0  0  1  0  0  0  0  0  0
   17.6376   -1.7320   -2.8917 C   0  0  0  0  0  1  0  0  0  0  0  0
   -8.7400    2.3584    0.0516 C   0  0  0  0  0  2  0  0  0  0  0  0
   -9.9087    2.9433   -0.6203 N   0  0  0  0  0  2  0  0  0  0  0  0
  -10.9834    3.2627    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9146    3.5356    1.5122 C   0  0  0  0  0  3  0  0  0  0  0  0
  -12.0486    3.8595    2.2664 C   0  0  0  0  0  3  0  0  0  0  0  0
  -13.3244    3.8760    1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4495    3.5453    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2777    3.3180   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0950    3.3231   -0.4093 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6961    2.0676   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4655    2.0610   -2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4734    3.0818   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6466    1.0997   -1.9447 C   0  0  0  0  0  3  0  0  0  0  0  0
  -15.3605    0.1506   -2.9233 C   0  0  0  0  0  3  0  0  0  0  0  0
  -14.1324    0.1775   -3.5878 C   0  0  0  0  0  3  0  0  0  0  0  0
  -13.1800    1.1395   -3.2710 C   0  0  0  0  0  3  0  0  0  0  0  0
  -14.4458    4.2238    2.5311 C   0  0  0  0  0  2  0  0  0  0  0  0
  -15.5533    4.5961    3.3343 O   0  0  0  0  0  1  0  0  0  0  0  0
  -11.9548    3.7316   -2.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 13  2  0
  1 21  1  0
  2  8  1  0
  3  9  1  0
  3 18  1  0
  4 10  1  0
  4 18  1  0
  5 11  1  0
  5 19  1  0
  6 12  1  0
  6 19  1  0
  7 12  1  0
  7 14  2  0
  7 17  1  0
  8 17  1  0
  9 15  1  0
 10 16  1  0
 11 16  1  0
 15 47  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 27  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 28  1  0
 26 20  2  0
 28 29  1  0
 29 42  1  0
 29 44  1  0
 29 46  1  0
 30 31  1  0
 31 32  1  0
 31 27  1  0
 32 33  1  0
 32 38  1  0
 33 34  1  0
 33 37  1  0
 34 35  1  0
 34 39  1  0
 35 30  1  0
 35 36  1  0
 36 40  1  0
 36 41  2  0
 42 43  1  0
 44 45  1  0
 46 61  1  0
 47 48  1  0
 47 50  2  0
 48 49  1  0
 49 51  1  0
 51 52  1  0
 51 56  2  0
 52 53  1  0
 52 58  1  0
 53 54  1  0
 53 59  1  0
 54 55  1  0
 54 57  2  0
 55 49  1  0
 55 60  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 66 77  1  0
 67 68  2  0
 67 69  1  0
 68 63  1  0
 69 70  1  0
 70 71  2  0
 70 73  1  0
 71 72  1  0
 72 68  1  0
 72 79  2  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 71  1  0
 77 78  1  0
M  RAD  8   2   3   3   3   4   3   5   3   6   3   8   3   9   3  10   3
M  RAD  8  11   3  12   3  15   2  17   2  21   2  23   2  24   2  26   2
M  RAD  8  28   3  31   2  32   2  33   2  34   2  35   2  37   2  38   2
M  RAD  8  39   2  40   2  42   3  43   2  44   3  45   2  46   3  48   3
M  RAD  8  52   2  53   2  58   2  59   2  60   2  61   3  62   2  64   2
M  CHG  1  29   1
M  RAD  7  65   2  73   2  74   2  75   2  76   2  77   3  78   2
M  END
$$$$
