REMARK Name = BDB034549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.903 0.034 -0.867 0.00 0.00 +0.077 C ATOM 2 N LIG 1 -2.973 0.002 0.128 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -3.015 1.270 0.867 0.00 0.00 +0.125 C ATOM 4 C LIG 1 -2.372 2.307 -0.079 0.00 0.00 +0.076 C ATOM 5 C LIG 1 -1.348 1.466 -0.848 0.00 0.00 +0.043 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.922 -0.984 0.326 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -4.692 -0.912 1.383 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -5.622 -1.882 1.588 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -6.185 -1.795 2.427 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -5.843 -2.969 0.786 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -6.691 -3.811 1.052 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -5.004 -3.050 -0.414 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -4.085 -2.104 -0.642 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -5.273 -4.204 -1.293 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -5.077 -5.398 -0.679 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.530 -4.200 -1.803 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.437 -4.206 -2.373 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 4 18 ATOM 18 N LIG 1 -3.247 3.057 -1.001 0.00 0.00 -0.298 NA ATOM 19 C LIG 1 -4.003 4.117 -0.332 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.029 4.540 -1.374 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -5.101 3.380 -2.360 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -4.247 2.286 -1.737 0.00 0.00 +0.085 C ENDBRANCH 4 18 BRANCH 1 23 ATOM 23 C LIG 1 -0.821 -1.039 -0.622 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -0.361 -1.251 0.827 0.00 0.00 +0.098 C BRANCH 24 26 ATOM 25 O LIG 1 0.171 0.772 1.965 0.00 0.00 -0.276 OA ATOM 26 C LIG 1 0.601 -0.190 1.326 0.00 0.00 +0.216 C ATOM 27 N LIG 1 1.942 -0.319 1.006 0.00 0.00 -0.298 N ATOM 28 C LIG 1 2.542 -1.488 0.347 0.00 0.00 +0.126 C ATOM 29 C LIG 1 3.977 -1.240 -0.155 0.00 0.00 +0.127 C ATOM 30 N LIG 1 4.823 -0.753 0.930 0.00 0.00 -0.297 N ATOM 31 C LIG 1 4.232 0.119 1.948 0.00 0.00 +0.127 C ATOM 32 C LIG 1 2.884 0.702 1.485 0.00 0.00 +0.126 C BRANCH 30 33 ATOM 33 C LIG 1 6.185 -0.717 0.735 0.00 0.00 +0.218 A ATOM 34 N LIG 1 6.966 -0.172 1.683 0.00 0.00 -0.222 NA ATOM 35 C LIG 1 8.300 -0.166 1.482 0.00 0.00 +0.128 A ATOM 36 C LIG 1 8.902 -0.691 0.367 0.00 0.00 +0.091 A ATOM 37 C LIG 1 8.034 -1.219 -0.554 0.00 0.00 +0.128 A ATOM 38 N LIG 1 6.695 -1.246 -0.391 0.00 0.00 -0.222 NA BRANCH 36 39 ATOM 39 C LIG 1 10.367 -0.650 0.153 0.00 0.00 +0.420 C ATOM 40 F LIG 1 10.829 -1.707 -0.571 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.763 0.464 -0.520 0.00 0.00 -0.166 F ATOM 42 F LIG 1 11.078 -0.657 1.314 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 8