REMARK Name = BDB025695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.290 -0.940 0.485 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.712 0.254 0.001 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.672 0.348 -0.171 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.520 -0.736 0.132 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.930 -1.919 0.616 0.00 0.00 +0.051 A ATOM 6 CL LIG 1 1.877 -3.302 1.053 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 -0.456 -2.021 0.786 0.00 0.00 +0.045 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.081 -1.524 3.593 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.647 -1.438 2.128 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.064 -2.683 1.425 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.398 -2.532 0.841 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.078 -3.088 0.398 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.356 -1.925 -0.316 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.699 -0.992 0.638 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.116 -1.177 2.052 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.964 -0.586 -0.069 0.00 0.00 +0.020 A ATOM 17 C LIG 1 3.739 0.295 0.655 0.00 0.00 +0.124 A ATOM 18 N LIG 1 5.069 0.460 0.487 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.680 -0.283 -0.452 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.011 -1.163 -1.214 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.682 -1.293 -1.009 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 7.034 -0.111 -0.657 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.767 0.661 0.349 0.00 0.00 +0.136 C ATOM 24 C LIG 1 9.255 0.716 -0.030 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.876 -0.577 -0.115 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.963 -1.627 -0.471 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.787 -1.162 -1.347 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.620 1.292 -0.290 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.584 1.005 -0.123 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.347 2.565 -0.718 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.247 3.075 -0.886 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.580 3.378 -0.924 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.571 3.109 -1.962 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.645 3.917 -2.068 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -4.827 5.065 -1.145 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -5.809 5.790 -1.222 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.830 5.246 -0.219 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -3.941 6.043 0.399 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.729 4.434 -0.108 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.346 1.968 -2.904 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.504 0.774 -2.279 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.108 1.977 -3.453 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.228 1.972 -3.938 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6