REMARK Name = BDB048035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.135 0.739 -0.779 0.00 0.00 +0.114 A ATOM 2 N LIG 1 -1.252 0.622 -0.751 0.00 0.00 -0.271 N ATOM 3 C LIG 1 -1.965 -0.546 -1.105 0.00 0.00 +0.264 C ATOM 4 O LIG 1 -1.475 -1.235 -1.996 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -1.799 1.863 -0.403 0.00 0.00 +0.057 A ATOM 6 C LIG 1 -0.737 2.751 -0.205 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.004 4.083 0.171 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -2.326 4.509 0.313 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -3.375 3.633 0.070 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.133 2.307 -0.302 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.460 2.045 -0.462 0.00 0.00 +0.041 A ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -3.249 -0.978 -0.501 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -3.502 -0.789 0.865 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.715 -1.223 1.428 0.00 0.00 +0.056 A ATOM 15 C LIG 1 -5.663 -1.847 0.601 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -5.398 -2.058 -0.753 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -4.190 -1.632 -1.303 0.00 0.00 +0.013 A BRANCH 14 18 ATOM 18 C LIG 1 -5.008 -0.988 2.890 0.00 0.00 +0.417 C ATOM 19 F LIG 1 -5.599 0.219 3.105 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.845 -1.919 3.426 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -3.888 -1.000 3.666 0.00 0.00 -0.166 F ENDBRANCH 14 18 ENDBRANCH 3 12 BRANCH 1 23 ATOM 22 O LIG 1 0.916 -1.453 -0.423 0.00 0.00 -0.267 OA ATOM 23 C LIG 1 1.030 -0.377 -0.987 0.00 0.00 +0.280 C ATOM 24 N LIG 1 2.100 -0.041 -1.814 0.00 0.00 -0.180 N ATOM 25 H LIG 1 2.146 0.860 -2.274 0.00 0.00 +0.177 HD BRANCH 24 26 ATOM 26 S LIG 1 3.336 -1.062 -2.225 0.00 0.00 +0.075 S ATOM 27 O LIG 1 4.234 -0.267 -3.038 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 2.806 -2.312 -2.715 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 4.156 -1.343 -0.673 0.00 0.00 +0.109 A ATOM 30 C LIG 1 5.109 -0.424 -0.219 0.00 0.00 +0.041 A ATOM 31 C LIG 1 5.779 -0.648 0.996 0.00 0.00 +0.057 A ATOM 32 C LIG 1 5.488 -1.812 1.726 0.00 0.00 +0.012 A ATOM 33 C LIG 1 4.546 -2.732 1.258 0.00 0.00 +0.002 A ATOM 34 C LIG 1 3.882 -2.502 0.055 0.00 0.00 +0.029 A BRANCH 31 35 ATOM 35 C LIG 1 6.808 0.342 1.485 0.00 0.00 +0.417 C ATOM 36 F LIG 1 7.200 0.130 2.772 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.945 0.324 0.737 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.352 1.626 1.442 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 1 23 TORSDOF 6