      34
 i =       50, E =     -2172.1191695175
  C        15.9016368146       16.0598737910       15.0443756618
  C        18.0490513676       15.4795562166       15.1463660014
  C        17.9150341591       16.4102858170       14.1495750304
  H        14.8280463516       16.0357880367       15.2079397509
  H        18.9216971599       14.9491221793       15.4994931740
  H        18.6440180524       16.8472983399       13.4806435052
  C        15.9572037348       17.7084957014       13.1465602812
  H        16.4750537396       18.6731119793       13.2049287100
  H        16.0284179742       17.2900475803       12.1369675482
  H        14.9014107283       17.8319542881       13.3989494321
  N        16.5666220566       16.7659564794       14.1062265005
  C        16.4030128098       14.2418166554       16.6991422680
  H        16.3563112616       13.2936016663       16.1513912180
  C        17.3573758000       14.1880821185       17.8971241997
  H        16.9731555767       13.4477331524       18.6114762369
  H        18.3729186922       13.8769511162       17.6141683406
  H        17.4151861536       15.1593909125       18.4077935285
  N        16.7867737489       15.2851768936       15.7011167276
  H        15.3834446687       14.4831026215       17.0108053259
  N        12.6169890338       13.1534027776       14.0981928606
  S        12.4873965533       13.7539729252       15.6215695013
  S        13.9601554183       13.3264022951       13.1705507696
  O        15.2307757124       13.6625915950       13.8785659553
  C        13.5730482872       14.9585304549       12.2102868139
  O        13.9637300360       12.2807717772       12.1341339914
  O        13.3517768692       14.9318828344       15.9523985860
  O        11.0635777925       13.7985287938       15.9906162821
  F        13.3200392037       15.9811425880       13.0924340192
  F        14.6652347428       15.3247517373       11.4693449341
  F        12.5185275872       14.8306857328       11.3911490503
  C        13.2498221277       12.3314101211       16.7096031252
  F        12.3513959079       11.3548271874       16.9206860272
  F        14.3501172039       11.7986785264       16.1094456889
  F        13.6418226903       12.8415713317       17.9149950914
