REMARK Name = BDB054538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.799 -1.067 0.612 0.00 0.00 +0.128 A ATOM 2 C LIG 1 0.202 -0.035 -0.154 0.00 0.00 +0.088 A ATOM 3 BR LIG 1 0.849 0.597 -1.794 0.00 0.00 -0.044 Br ATOM 4 C LIG 1 -0.897 0.371 0.562 0.00 0.00 +0.159 A ATOM 5 O LIG 1 -0.944 -0.366 1.711 0.00 0.00 -0.357 OA ATOM 6 N LIG 1 0.108 -1.257 1.746 0.00 0.00 -0.077 NA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.011 1.363 0.411 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -3.077 0.939 -0.645 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -4.149 2.047 -0.778 0.00 0.00 +0.055 C ATOM 10 C LIG 1 -3.535 3.432 -0.987 0.00 0.00 +0.084 C ATOM 11 N LIG 1 -2.576 3.755 0.066 0.00 0.00 -0.315 NA ATOM 12 H LIG 1 -2.198 4.691 -0.089 0.00 0.00 +0.122 HD ATOM 13 C LIG 1 -1.484 2.782 0.140 0.00 0.00 +0.095 C BRANCH 8 14 ATOM 14 C LIG 1 -3.749 -0.396 -0.278 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -4.484 -0.531 0.916 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.080 -1.746 1.252 0.00 0.00 +0.159 A ATOM 17 F LIG 1 -5.777 -1.839 2.393 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.957 -2.846 0.416 0.00 0.00 +0.158 A ATOM 19 F LIG 1 -5.534 -4.011 0.741 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -4.236 -2.746 -0.765 0.00 0.00 +0.041 A ATOM 21 C LIG 1 -3.637 -1.530 -1.109 0.00 0.00 +0.009 A ENDBRANCH 8 14 BRANCH 8 22 ATOM 22 O LIG 1 -2.477 0.787 -1.945 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 -2.044 1.616 -2.201 0.00 0.00 +0.211 HD ENDBRANCH 8 22 ENDBRANCH 4 7 BRANCH 1 25 ATOM 24 C LIG 1 3.207 -1.697 0.972 0.00 0.00 -0.037 A ATOM 25 C LIG 1 1.975 -1.871 0.306 0.00 0.00 +0.008 A ATOM 26 C LIG 1 1.851 -2.849 -0.697 0.00 0.00 +0.010 A ATOM 27 C LIG 1 2.936 -3.652 -1.047 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.152 -3.489 -0.394 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.284 -2.527 0.608 0.00 0.00 +0.004 A BRANCH 24 30 ATOM 30 C LIG 1 3.414 -0.675 2.074 0.00 0.00 +0.054 C BRANCH 30 31 ATOM 31 C LIG 1 4.538 0.337 1.813 0.00 0.00 +0.109 C BRANCH 31 34 ATOM 32 C LIG 1 4.665 1.931 -1.631 0.00 0.00 +0.109 C ATOM 33 C LIG 1 5.101 1.054 -0.488 0.00 0.00 +0.210 C ATOM 34 N LIG 1 4.300 1.141 0.627 0.00 0.00 -0.315 N ATOM 35 H LIG 1 3.499 1.758 0.620 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 6.091 0.334 -0.568 0.00 0.00 -0.276 OA ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 1 25 TORSDOF 7