REMARK Name = BDB045057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.174 1.471 -1.848 0.00 0.00 +0.168 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.806 -0.407 -1.597 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -4.353 0.200 -1.005 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.610 0.006 -2.137 0.00 0.00 +0.236 C ATOM 5 O LIG 1 -1.933 -0.732 -2.856 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.262 -1.777 -1.712 0.00 0.00 +0.139 C BRANCH 6 12 ATOM 7 C LIG 1 -2.635 -3.488 1.290 0.00 0.00 +0.155 A ATOM 8 C LIG 1 -3.770 -3.851 2.019 0.00 0.00 +0.165 A ATOM 9 F LIG 1 -3.644 -4.504 3.185 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -5.051 -3.553 1.563 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.215 -2.876 0.356 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -4.094 -2.503 -0.400 0.00 0.00 -0.027 A ATOM 13 C LIG 1 -2.804 -2.815 0.077 0.00 0.00 +0.053 A BRANCH 7 15 ATOM 14 C LIG 1 -0.259 -3.357 1.210 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -1.434 -3.847 1.842 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 N LIG 1 -0.707 1.567 -1.888 0.00 0.00 -0.347 N ATOM 17 H LIG 1 -0.393 1.695 -2.846 0.00 0.00 +0.163 HD BRANCH 16 18 ATOM 18 C LIG 1 0.176 0.849 -1.139 0.00 0.00 +0.188 C ATOM 19 N LIG 1 -0.090 0.166 -0.090 0.00 0.00 -0.270 NA ATOM 20 H LIG 1 -1.077 0.213 0.145 0.00 0.00 +0.190 HD BRANCH 18 21 ATOM 21 N LIG 1 1.475 0.901 -1.588 0.00 0.00 -0.256 N ATOM 22 H LIG 1 1.643 1.424 -2.432 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 2.641 0.302 -1.146 0.00 0.00 +0.224 C ATOM 24 O LIG 1 3.645 0.412 -1.859 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 2.620 -0.486 0.153 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 C LIG 1 3.999 -0.899 0.634 0.00 0.00 -0.021 A ATOM 27 C LIG 1 4.883 -0.006 1.264 0.00 0.00 +0.025 A ATOM 28 BR LIG 1 4.423 1.805 1.608 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 6.148 -0.432 1.671 0.00 0.00 +0.065 A ATOM 30 C LIG 1 6.548 -1.745 1.431 0.00 0.00 +0.163 A ATOM 31 C LIG 1 5.685 -2.666 0.820 0.00 0.00 +0.162 A ATOM 32 C LIG 1 4.419 -2.229 0.416 0.00 0.00 +0.054 A BRANCH 30 33 ATOM 33 O LIG 1 7.790 -2.121 1.882 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 8.734 -2.080 0.812 0.00 0.00 +0.277 C ENDBRANCH 30 33 BRANCH 31 35 ATOM 35 O LIG 1 6.169 -3.938 0.659 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 5.287 -4.910 0.116 0.00 0.00 +0.277 C ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 1 37 ATOM 37 C LIG 1 -2.757 2.106 -0.570 0.00 0.00 +0.037 C BRANCH 37 38 ATOM 38 C LIG 1 -2.170 3.480 -0.171 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -2.815 3.988 1.138 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.946 4.977 0.883 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -3.456 6.218 0.136 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -2.275 5.939 -0.793 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -2.292 4.506 -1.314 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 13