REMARK Name = BDB053841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.410 -2.915 0.765 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -1.052 -2.271 -0.230 0.00 0.00 +0.223 C ATOM 3 N LIG 1 0.246 -2.361 -0.730 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.075 -1.420 -0.989 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.292 -1.047 -0.092 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -4.344 -0.333 -0.970 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -4.682 -1.100 -2.256 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -3.953 -2.357 -2.417 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -4.263 -2.980 -1.660 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -2.507 -2.168 -2.267 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -2.930 -0.137 1.096 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -2.190 1.046 0.910 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.855 1.855 1.994 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -1.139 2.969 1.789 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -2.243 1.507 3.276 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -1.900 2.281 4.315 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -2.993 0.359 3.491 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -3.337 -0.454 2.409 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -3.926 -2.249 0.400 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -3.215 -2.752 0.860 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 1.178 -3.282 -0.108 0.00 0.00 +0.077 C ATOM 22 C LIG 1 0.873 -4.753 0.009 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.943 -4.293 -0.929 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 0.819 -1.426 -1.707 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 1.053 -0.075 -1.097 0.00 0.00 -0.002 A ATOM 26 C LIG 1 0.897 1.184 -1.766 0.00 0.00 +0.040 A ATOM 27 C LIG 1 1.200 2.199 -0.851 0.00 0.00 +0.052 A ATOM 28 C LIG 1 1.119 3.558 -1.202 0.00 0.00 +0.026 A ATOM 29 C LIG 1 0.735 3.888 -2.506 0.00 0.00 +0.005 A ATOM 30 C LIG 1 0.434 2.898 -3.435 0.00 0.00 +0.039 A ATOM 31 N LIG 1 1.551 1.581 0.332 0.00 0.00 -0.342 N ATOM 32 C LIG 1 0.511 1.556 -3.070 0.00 0.00 +0.133 A ATOM 33 F LIG 1 0.202 0.620 -3.978 0.00 0.00 -0.205 F ATOM 34 C LIG 1 1.458 0.221 0.192 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 1.917 2.248 1.578 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 3.405 2.186 1.827 0.00 0.00 -0.025 A ATOM 37 C LIG 1 3.925 1.318 2.799 0.00 0.00 +0.043 A ATOM 38 C LIG 1 5.298 1.262 3.024 0.00 0.00 +0.124 A ATOM 39 F LIG 1 5.777 0.429 3.957 0.00 0.00 -0.205 F ATOM 40 C LIG 1 6.177 2.055 2.299 0.00 0.00 +0.038 A ATOM 41 C LIG 1 5.675 2.920 1.328 0.00 0.00 +0.003 A ATOM 42 C LIG 1 4.297 2.984 1.092 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8