REMARK Name = BDB030884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.605 1.528 -0.434 0.00 0.00 +0.052 A ATOM 2 C LIG 1 3.470 1.213 0.934 0.00 0.00 +0.063 A ATOM 3 BR LIG 1 4.705 1.763 2.273 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 2.273 0.601 1.353 0.00 0.00 +0.063 A ATOM 5 C LIG 1 1.215 0.334 0.484 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.181 -0.298 1.245 0.00 0.00 +0.026 A ATOM 7 C LIG 1 0.612 -0.346 2.556 0.00 0.00 +0.093 A ATOM 8 C LIG 1 1.342 0.717 -0.865 0.00 0.00 +0.012 A ATOM 9 N LIG 1 1.871 0.191 2.607 0.00 0.00 -0.359 N ATOM 10 H LIG 1 2.436 0.287 3.440 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.527 1.320 -1.303 0.00 0.00 +0.025 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.130 -0.748 0.806 0.00 0.00 +0.090 A ATOM 13 C LIG 1 -1.577 -2.039 0.965 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -2.851 -2.258 0.497 0.00 0.00 +0.129 A ATOM 15 N LIG 1 -3.614 -1.313 -0.086 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -3.084 -0.096 -0.222 0.00 0.00 +0.216 A ATOM 17 N LIG 1 -1.863 0.221 0.210 0.00 0.00 -0.214 NA BRANCH 13 18 ATOM 18 C LIG 1 -0.789 -3.135 1.578 0.00 0.00 +0.421 C ATOM 19 F LIG 1 -1.344 -4.365 1.363 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.483 -3.236 1.106 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -0.690 -3.026 2.932 0.00 0.00 -0.166 F ENDBRANCH 13 18 BRANCH 16 22 ATOM 22 N LIG 1 -3.778 0.930 -0.824 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -3.292 1.785 -0.573 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 -5.234 1.008 -0.754 0.00 0.00 +0.087 C ATOM 25 C LIG 1 -5.810 0.941 0.685 0.00 0.00 +0.103 C ATOM 26 N LIG 1 -7.250 0.627 0.772 0.00 0.00 -0.314 NA ATOM 27 H LIG 1 -7.346 -0.381 0.905 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 -7.955 0.997 -0.454 0.00 0.00 +0.081 C ATOM 29 C LIG 1 -7.452 0.201 -1.663 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -5.930 0.007 -1.679 0.00 0.00 +0.025 C ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 6 12 BRANCH 1 32 ATOM 31 C LIG 1 6.054 1.691 -0.885 0.00 0.00 +0.405 C ATOM 32 N LIG 1 4.752 2.109 -1.011 0.00 0.00 -0.250 N ATOM 33 H LIG 1 4.635 2.659 -1.852 0.00 0.00 +0.158 HD ATOM 34 O LIG 1 6.955 2.271 -1.481 0.00 0.00 -0.226 OA BRANCH 31 35 ATOM 35 O LIG 1 6.217 0.558 -0.156 0.00 0.00 -0.447 OA BRANCH 35 37 ATOM 36 C LIG 1 7.833 -0.824 -1.313 0.00 0.00 +0.052 C ATOM 37 C LIG 1 7.554 0.032 -0.082 0.00 0.00 +0.172 C ATOM 38 C LIG 1 7.641 -0.811 1.185 0.00 0.00 +0.052 C ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 1 32 TORSDOF 7