REMARK Name = BDB041436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.184 -2.347 -0.188 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.416 -3.393 -1.117 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.203 -3.413 -2.372 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.201 -4.553 -3.147 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.083 -5.368 -2.482 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.092 -2.361 -2.712 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.391 -1.326 -1.815 0.00 0.00 -0.039 A ATOM 8 S LIG 1 1.442 -4.777 -0.929 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.734 -1.344 -0.578 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.843 -2.253 1.179 0.00 0.00 +0.121 C BRANCH 10 20 ATOM 11 C LIG 1 4.350 -0.745 0.486 0.00 0.00 +0.187 C ATOM 12 O LIG 1 4.633 -0.175 1.770 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 3.845 0.845 2.218 0.00 0.00 +0.147 A ATOM 14 C LIG 1 2.482 1.046 1.975 0.00 0.00 +0.100 A ATOM 15 N LIG 1 1.821 2.148 2.440 0.00 0.00 -0.216 NA ATOM 16 C LIG 1 2.512 3.021 3.207 0.00 0.00 +0.255 A ATOM 17 C LIG 1 3.849 2.864 3.537 0.00 0.00 +0.175 A ATOM 18 F LIG 1 1.841 4.091 3.662 0.00 0.00 -0.180 F ATOM 19 C LIG 1 1.607 0.089 1.190 0.00 0.00 +0.144 C ATOM 20 N LIG 1 1.974 -1.318 1.308 0.00 0.00 -0.289 NA ATOM 21 C LIG 1 4.521 1.759 3.035 0.00 0.00 +0.097 A ATOM 22 C LIG 1 3.134 -1.702 0.500 0.00 0.00 +0.129 C BRANCH 11 24 ATOM 23 C LIG 1 5.699 1.005 -0.784 0.00 0.00 +0.007 C ATOM 24 C LIG 1 4.365 0.273 -0.675 0.00 0.00 +0.042 C ENDBRANCH 11 24 BRANCH 17 25 ATOM 25 O LIG 1 4.484 3.778 4.326 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 5.396 3.484 4.484 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 10 20 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.309 -0.158 -2.207 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -2.912 0.606 -1.010 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -3.911 0.054 -0.153 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -4.498 -1.315 -0.357 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -4.352 0.859 0.923 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -5.301 0.603 1.883 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -5.363 1.647 2.697 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -4.460 2.546 2.269 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -4.292 3.776 2.996 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -3.807 2.118 1.143 0.00 0.00 +0.089 A ATOM 37 C LIG 1 -2.824 2.675 0.329 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -2.395 1.897 -0.750 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.421 -0.469 -3.231 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 -2.995 -0.053 -4.615 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -2.484 -0.805 -5.430 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -3.208 1.258 -4.872 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -3.643 1.749 -4.149 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 9