REMARK Name = BDB011782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.491 -0.825 0.340 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.122 -1.299 -0.108 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.151 -2.504 -0.005 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.799 -0.376 -0.618 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.606 1.056 -0.851 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.342 1.930 -0.237 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -0.234 3.325 -0.477 0.00 0.00 +0.045 A ATOM 8 C LIG 1 0.666 3.862 -1.387 0.00 0.00 +0.043 A ATOM 9 C LIG 1 1.504 3.023 -2.081 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 0.722 5.558 -1.653 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -1.370 1.542 0.687 0.00 0.00 -0.263 N ATOM 12 C LIG 1 -2.573 2.238 0.928 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -3.190 2.159 1.990 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.468 1.653 -1.809 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -1.250 0.269 1.361 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -3.220 3.022 -0.161 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -3.839 4.236 0.163 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -4.470 4.988 -0.831 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -4.504 4.520 -2.150 0.00 0.00 +0.052 A ATOM 20 C LIG 1 -3.913 3.291 -2.467 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -3.280 2.537 -1.475 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 -5.151 5.292 -3.171 0.00 0.00 +0.099 C ATOM 23 N LIG 1 -5.671 5.918 -3.999 0.00 0.00 -0.191 NA ENDBRANCH 19 22 ENDBRANCH 12 16 BRANCH 1 25 ATOM 24 C LIG 1 -3.045 -2.726 0.128 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -2.225 -1.953 0.925 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -1.731 -2.432 1.670 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -3.398 -2.353 -0.992 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -3.581 -4.035 0.776 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -2.542 -4.804 1.592 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -3.292 -5.558 -1.144 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -4.234 -4.881 -0.257 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -4.796 -4.246 -0.833 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 2.154 -0.958 -0.861 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 3.268 -0.364 0.007 0.00 0.00 +0.020 A ATOM 35 C LIG 1 4.455 0.202 -0.564 0.00 0.00 -0.010 A ATOM 36 C LIG 1 5.397 0.817 0.302 0.00 0.00 -0.016 A ATOM 37 C LIG 1 6.560 1.418 -0.210 0.00 0.00 +0.023 A ATOM 38 C LIG 1 6.823 1.404 -1.575 0.00 0.00 +0.018 A ATOM 39 C LIG 1 5.941 0.786 -2.446 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 8.394 2.214 -2.241 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 5.181 0.824 1.684 0.00 0.00 +0.012 A ATOM 42 C LIG 1 4.068 0.200 2.239 0.00 0.00 +0.046 A ATOM 43 C LIG 1 4.779 0.190 -1.946 0.00 0.00 +0.010 A ATOM 44 C LIG 1 3.131 -0.417 1.416 0.00 0.00 +0.126 A BRANCH 44 45 ATOM 45 O LIG 1 2.035 -1.078 1.902 0.00 0.00 -0.483 OA BRANCH 45 46 ATOM 46 C LIG 1 2.111 -1.607 3.231 0.00 0.00 +0.342 C BRANCH 46 47 ATOM 47 C LIG 1 1.022 -2.649 3.447 0.00 0.00 +0.424 C ATOM 48 F LIG 1 0.963 -3.002 4.754 0.00 0.00 -0.167 F ATOM 49 F LIG 1 1.247 -3.773 2.737 0.00 0.00 -0.167 F ATOM 50 F LIG 1 -0.202 -2.178 3.106 0.00 0.00 -0.167 F ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10