REMARK Name = BDB040053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.802 -0.803 -0.961 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.421 -0.717 -1.634 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.777 -1.162 -2.709 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.320 0.078 -0.786 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.638 0.427 -1.014 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.293 1.204 -0.047 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.592 1.600 1.117 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.250 1.230 1.338 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.629 0.462 0.357 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.765 -0.074 0.302 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.364 -2.055 -1.044 0.00 0.00 -0.032 A ATOM 12 C LIG 1 3.145 -1.463 -0.635 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.976 -1.463 -1.418 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.026 -2.118 -2.648 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.201 -2.732 -3.084 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.350 -2.692 -2.298 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.702 -1.978 -0.139 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.581 -2.192 1.391 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.591 -3.228 1.378 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.540 -3.283 -0.064 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.549 -0.758 -0.537 0.00 0.00 +0.248 C ATOM 22 F LIG 1 7.806 -0.887 -0.014 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 7.781 1.992 -1.167 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.566 1.770 -0.430 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.990 0.564 -0.120 0.00 0.00 +0.168 A ATOM 26 N LIG 1 4.916 0.798 0.610 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 4.770 2.154 0.746 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 5.772 2.726 0.121 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -0.511 1.656 2.578 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -1.310 2.242 3.512 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.094 0.611 3.207 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.473 2.554 2.308 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.741 1.609 -0.250 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.636 0.444 -0.285 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -5.945 -0.050 1.075 0.00 0.00 +0.089 C ATOM 36 C LIG 1 -7.244 0.784 1.076 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -7.041 0.870 -0.453 0.00 0.00 +0.089 C BRANCH 36 38 ATOM 38 C LIG 1 -8.489 0.076 1.584 0.00 0.00 +0.034 C BRANCH 38 39 ATOM 39 C LIG 1 -9.725 0.935 1.361 0.00 0.00 +0.156 C BRANCH 39 40 ATOM 40 O LIG 1 -10.857 0.252 1.877 0.00 0.00 -0.395 OA ATOM 41 H LIG 1 -11.632 0.818 1.718 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 10