REMARK Name = BDB025820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.569 0.682 0.388 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.823 0.885 0.200 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.355 2.178 0.137 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.530 3.310 0.259 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.841 3.088 0.451 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -1.682 4.128 0.561 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.386 1.805 0.514 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.398 -1.519 -2.539 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.021 -1.008 -1.144 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.842 -1.618 -0.059 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -3.752 -3.079 -0.018 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.454 -0.971 1.226 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.260 -1.483 2.427 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.932 -1.025 1.543 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.058 -0.640 0.411 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -1.490 -1.135 -0.919 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.092 4.670 0.189 0.00 0.00 +0.004 A ATOM 18 C LIG 1 0.765 5.659 1.129 0.00 0.00 +0.031 A ATOM 19 C LIG 1 1.318 6.933 1.029 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.925 8.148 2.177 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.191 7.196 -0.013 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.540 6.280 -0.945 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.985 5.048 -0.820 0.00 0.00 +0.119 A ENDBRANCH 4 17 BRANCH 2 24 ATOM 24 N LIG 1 1.603 -0.289 0.114 0.00 0.00 -0.280 N ATOM 25 H LIG 1 1.037 -1.129 0.221 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 2.962 -0.398 -0.040 0.00 0.00 +0.250 C ATOM 27 O LIG 1 3.781 0.505 -0.142 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.422 -1.815 -0.032 0.00 0.00 +0.065 A ATOM 29 C LIG 1 3.220 -2.738 -1.143 0.00 0.00 +0.073 A ATOM 30 C LIG 1 3.689 -3.998 -1.042 0.00 0.00 +0.083 A ATOM 31 C LIG 1 4.398 -4.448 0.182 0.00 0.00 +0.249 A ATOM 32 O LIG 1 4.810 -5.595 0.290 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 4.550 -3.500 1.164 0.00 0.00 -0.328 N ATOM 34 H LIG 1 5.052 -3.800 1.993 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 4.084 -2.212 1.066 0.00 0.00 +0.099 A BRANCH 29 36 ATOM 36 C LIG 1 2.525 -2.246 -2.373 0.00 0.00 +0.418 C ATOM 37 F LIG 1 3.065 -1.105 -2.861 0.00 0.00 -0.166 F ATOM 38 F LIG 1 2.559 -3.155 -3.382 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.211 -2.001 -2.131 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 2 24 TORSDOF 5