REMARK Name = BDB025947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.851 -0.578 0.680 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.250 -1.758 1.133 0.00 0.00 +0.133 A ATOM 3 F LIG 1 1.008 -2.796 1.519 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.136 -1.911 1.206 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.994 -0.882 0.818 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.402 0.340 0.403 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.008 0.473 0.316 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -3.381 -1.022 0.822 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -4.091 -1.648 1.950 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.808 -2.989 1.605 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -3.862 -4.191 1.750 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -5.543 -2.938 0.312 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -6.251 -4.185 0.025 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.655 -2.488 -0.789 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -5.383 -2.408 -2.141 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.066 -1.084 -0.483 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 20 ATOM 17 C LIG 1 5.063 -0.145 0.433 0.00 0.00 +0.218 A ATOM 18 N LIG 1 4.505 -1.306 0.056 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 3.160 -1.422 0.147 0.00 0.00 +0.124 A ATOM 20 C LIG 1 2.312 -0.431 0.599 0.00 0.00 +0.021 A ATOM 21 C LIG 1 2.989 0.716 0.964 0.00 0.00 +0.124 A ATOM 22 N LIG 1 4.329 0.878 0.893 0.00 0.00 -0.222 NA BRANCH 17 29 ATOM 23 C LIG 1 9.377 -1.581 -1.489 0.00 0.00 +0.039 C ATOM 24 C LIG 1 8.611 -0.566 -0.652 0.00 0.00 +0.133 C ATOM 25 O LIG 1 8.709 0.705 -1.321 0.00 0.00 -0.371 OA ATOM 26 C LIG 1 7.772 1.694 -0.849 0.00 0.00 +0.133 C ATOM 27 C LIG 1 6.809 2.018 -1.987 0.00 0.00 +0.039 C ATOM 28 C LIG 1 7.034 1.317 0.456 0.00 0.00 +0.139 C ATOM 29 N LIG 1 6.436 -0.016 0.366 0.00 0.00 -0.295 N ATOM 30 C LIG 1 7.145 -1.000 -0.457 0.00 0.00 +0.139 C ENDBRANCH 17 29 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 N LIG 1 -2.294 1.409 0.155 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.254 1.171 0.387 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.001 2.697 -0.216 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.905 3.184 -0.453 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.219 3.553 -0.296 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.475 4.631 0.652 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.599 5.366 0.524 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.557 5.096 -0.576 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.581 5.755 -0.703 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -5.220 4.069 -1.423 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -5.870 3.899 -2.183 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -4.081 3.314 -1.298 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.490 4.866 1.756 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.211 3.725 2.438 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.964 5.747 2.678 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.319 5.376 1.310 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 6 31 TORSDOF 6