REMARK Name = BDB034789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.414 -1.823 0.060 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.842 -2.209 0.552 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.745 -1.211 0.850 0.00 0.00 +0.091 A ATOM 4 N LIG 1 -3.037 -1.270 1.387 0.00 0.00 -0.290 N ATOM 5 C LIG 1 -3.521 0.051 1.515 0.00 0.00 +0.331 A ATOM 6 N LIG 1 -2.506 0.899 1.048 0.00 0.00 -0.277 N ATOM 7 O LIG 1 -4.620 0.362 1.952 0.00 0.00 -0.246 OA ATOM 8 C LIG 1 -1.414 0.125 0.645 0.00 0.00 +0.161 A ATOM 9 N LIG 1 -0.242 0.558 0.172 0.00 0.00 -0.234 NA ATOM 10 C LIG 1 0.636 -0.440 -0.125 0.00 0.00 +0.136 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.346 -2.818 -0.301 0.00 0.00 -0.297 N ATOM 12 H LIG 1 1.075 -3.751 -0.006 0.00 0.00 +0.154 HD BRANCH 11 15 ATOM 13 C LIG 1 4.720 -1.496 -0.108 0.00 0.00 +0.220 A ATOM 14 N LIG 1 3.384 -1.596 0.003 0.00 0.00 -0.198 NA ATOM 15 C LIG 1 2.760 -2.726 -0.392 0.00 0.00 +0.147 A ATOM 16 C LIG 1 3.475 -3.789 -0.920 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 2.746 -5.260 -1.430 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.833 -3.613 -1.008 0.00 0.00 +0.137 A ATOM 19 N LIG 1 5.466 -2.491 -0.614 0.00 0.00 -0.221 NA BRANCH 13 28 ATOM 20 C LIG 1 8.666 1.408 -0.366 0.00 0.00 +0.015 C ATOM 21 C LIG 1 7.378 1.060 0.381 0.00 0.00 +0.073 C ATOM 22 C LIG 1 6.467 2.270 0.509 0.00 0.00 +0.257 C ATOM 23 F LIG 1 7.123 3.254 1.181 0.00 0.00 -0.205 F ATOM 24 F LIG 1 6.192 2.769 -0.725 0.00 0.00 -0.205 F ATOM 25 C LIG 1 5.170 1.948 1.234 0.00 0.00 +0.073 C ATOM 26 C LIG 1 4.266 3.176 1.334 0.00 0.00 +0.015 C ATOM 27 C LIG 1 4.456 0.810 0.509 0.00 0.00 +0.117 C ATOM 28 N LIG 1 5.359 -0.334 0.349 0.00 0.00 -0.299 N ATOM 29 C LIG 1 6.629 -0.064 -0.333 0.00 0.00 +0.117 C ENDBRANCH 13 28 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 6 30 ATOM 30 C LIG 1 -2.526 2.336 1.038 0.00 0.00 +0.131 C BRANCH 30 31 ATOM 31 C LIG 1 -2.528 2.989 -0.352 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -3.781 2.769 -1.222 0.00 0.00 +0.062 C ATOM 33 C LIG 1 -5.077 3.151 -0.506 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -3.646 3.586 -2.514 0.00 0.00 +0.041 C BRANCH 32 35 ATOM 35 O LIG 1 -3.853 1.395 -1.601 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 -4.666 1.270 -2.121 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 4 37 ATOM 37 C LIG 1 -3.707 -2.447 1.872 0.00 0.00 +0.130 C BRANCH 37 38 ATOM 38 C LIG 1 -4.502 -3.221 0.818 0.00 0.00 +0.056 C BRANCH 38 39 ATOM 39 C LIG 1 -5.778 -2.547 0.264 0.00 0.00 +0.062 C ATOM 40 C LIG 1 -6.748 -3.630 -0.229 0.00 0.00 +0.041 C ATOM 41 C LIG 1 -5.486 -1.602 -0.902 0.00 0.00 +0.041 C BRANCH 39 42 ATOM 42 O LIG 1 -6.458 -1.834 1.296 0.00 0.00 -0.389 OA ATOM 43 H LIG 1 -5.983 -0.992 1.466 0.00 0.00 +0.210 HD ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11