REMARK Name = BDB054525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.933 -1.702 -1.210 0.00 0.00 +0.182 A ATOM 2 C LIG 1 -0.124 -2.163 -0.468 0.00 0.00 +0.088 A ATOM 3 BR LIG 1 -0.082 -3.588 0.744 0.00 0.00 -0.044 Br ATOM 4 C LIG 1 -1.208 -1.311 -0.791 0.00 0.00 +0.105 A ATOM 5 N LIG 1 -0.824 -0.415 -1.721 0.00 0.00 -0.081 NA ATOM 6 O LIG 1 0.509 -0.661 -1.973 0.00 0.00 -0.353 OA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.362 -1.268 -0.798 0.00 0.00 -0.032 A ATOM 8 C LIG 1 2.331 -2.055 -1.358 0.00 0.00 +0.024 A ATOM 9 C LIG 1 2.657 -3.219 -2.076 0.00 0.00 +0.015 A ATOM 10 C LIG 1 3.989 -3.597 -2.251 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.997 -2.814 -1.709 0.00 0.00 +0.124 A ATOM 12 F LIG 1 6.275 -3.175 -1.878 0.00 0.00 -0.205 F ATOM 13 C LIG 1 4.699 -1.661 -0.991 0.00 0.00 +0.042 A BRANCH 7 14 ATOM 14 C LIG 1 3.095 -0.008 -0.001 0.00 0.00 +0.054 C BRANCH 14 15 ATOM 15 C LIG 1 3.143 1.253 -0.868 0.00 0.00 +0.109 C BRANCH 15 18 ATOM 16 C LIG 1 3.452 4.237 1.449 0.00 0.00 +0.109 C ATOM 17 C LIG 1 3.893 3.017 0.685 0.00 0.00 +0.210 C ATOM 18 N LIG 1 2.908 2.456 -0.093 0.00 0.00 -0.315 N ATOM 19 H LIG 1 1.957 2.803 -0.007 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 5.027 2.560 0.779 0.00 0.00 -0.276 OA ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 4 21 ATOM 21 C LIG 1 -2.627 -1.227 -0.286 0.00 0.00 +0.092 C ATOM 22 C LIG 1 -2.781 -0.519 1.099 0.00 0.00 +0.102 C ATOM 23 C LIG 1 -4.151 -0.874 1.743 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -5.204 -1.285 0.718 0.00 0.00 +0.084 C ATOM 25 N LIG 1 -4.811 -2.437 -0.089 0.00 0.00 -0.315 NA ATOM 26 H LIG 1 -5.186 -3.300 0.307 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -3.357 -2.579 -0.265 0.00 0.00 +0.094 C BRANCH 22 28 ATOM 28 C LIG 1 -2.524 0.992 0.965 0.00 0.00 -0.013 A ATOM 29 C LIG 1 -1.207 1.492 1.061 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -0.941 2.847 0.886 0.00 0.00 +0.159 A ATOM 31 F LIG 1 0.326 3.282 0.964 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -1.971 3.735 0.622 0.00 0.00 +0.158 A ATOM 33 F LIG 1 -1.714 5.039 0.456 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -3.277 3.276 0.518 0.00 0.00 +0.041 A ATOM 35 C LIG 1 -3.551 1.912 0.682 0.00 0.00 +0.009 A ENDBRANCH 22 28 BRANCH 22 36 ATOM 36 O LIG 1 -1.815 -1.037 2.037 0.00 0.00 -0.383 OA ATOM 37 H LIG 1 -1.866 -0.488 2.840 0.00 0.00 +0.211 HD ENDBRANCH 22 36 ENDBRANCH 4 21 TORSDOF 7