REMARK Name = BDB053844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.378 1.993 -2.495 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -1.242 1.033 -1.731 0.00 0.00 +0.223 C ATOM 3 N LIG 1 -0.423 -0.071 -2.036 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.018 1.020 -0.404 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.350 0.197 -0.458 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -4.572 1.132 -0.338 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -4.506 2.055 0.878 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -3.159 2.538 1.188 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -3.217 3.497 1.533 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -2.283 2.483 0.018 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -3.470 -0.919 0.603 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -2.912 -0.798 1.890 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -3.046 -1.823 2.827 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -2.492 -1.679 4.040 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -3.746 -2.978 2.514 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -3.872 -3.959 3.417 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -4.333 -3.118 1.265 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -4.203 -2.094 0.321 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -3.492 -0.430 -1.748 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -2.807 -1.114 -1.836 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 0.296 -0.188 -3.305 0.00 0.00 +0.077 C ATOM 22 C LIG 1 0.859 0.971 -4.079 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -0.310 0.197 -4.627 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 -0.080 -1.108 -1.046 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 0.975 -0.636 -0.092 0.00 0.00 -0.002 A ATOM 26 C LIG 1 1.234 -1.216 1.192 0.00 0.00 +0.040 A ATOM 27 C LIG 1 2.267 -0.489 1.795 0.00 0.00 +0.052 A ATOM 28 C LIG 1 2.734 -0.805 3.084 0.00 0.00 +0.026 A ATOM 29 C LIG 1 2.143 -1.876 3.764 0.00 0.00 +0.005 A ATOM 30 C LIG 1 1.121 -2.618 3.180 0.00 0.00 +0.039 A ATOM 31 N LIG 1 2.647 0.484 0.893 0.00 0.00 -0.342 N ATOM 32 C LIG 1 0.672 -2.296 1.902 0.00 0.00 +0.133 A ATOM 33 F LIG 1 -0.309 -3.026 1.352 0.00 0.00 -0.205 F ATOM 34 C LIG 1 1.869 0.407 -0.236 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 3.684 1.490 1.095 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 4.932 1.167 0.316 0.00 0.00 -0.025 A ATOM 37 C LIG 1 5.763 0.106 0.691 0.00 0.00 +0.025 A ATOM 38 C LIG 1 6.897 -0.151 -0.064 0.00 0.00 +0.111 A ATOM 39 N LIG 1 7.257 0.568 -1.147 0.00 0.00 -0.263 NA ATOM 40 C LIG 1 6.442 1.585 -1.498 0.00 0.00 +0.111 A ATOM 41 C LIG 1 5.286 1.919 -0.809 0.00 0.00 +0.025 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8