REMARK Name = BDB009617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.746 0.351 -0.798 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.645 -0.057 -0.451 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -0.633 -1.182 0.636 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.133 -2.410 0.145 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.412 -2.082 -0.639 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.221 -2.545 -2.103 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.773 -0.591 -0.719 0.00 0.00 +0.223 C ATOM 8 O LIG 1 2.964 -0.274 -0.823 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.531 1.083 0.050 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.220 1.791 1.225 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.063 2.804 1.694 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.234 3.105 1.004 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.268 4.351 1.581 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.571 2.405 -0.151 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.725 1.397 -0.625 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.010 -1.632 1.122 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.998 -2.073 0.228 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.248 -2.480 0.700 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.443 -3.015 -0.413 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.530 -2.462 2.060 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.559 -2.029 2.958 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.306 -1.619 2.494 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.067 1.537 -1.665 0.00 0.00 +0.076 C BRANCH 23 25 ATOM 24 C LIG 1 -0.584 1.371 -3.682 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.842 1.244 -3.170 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 0.565 2.915 -1.195 0.00 0.00 +0.019 C ATOM 27 C LIG 1 1.247 4.081 -1.908 0.00 0.00 +0.006 C ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 28 ATOM 28 C LIG 1 2.620 -2.866 -0.063 0.00 0.00 +0.113 C BRANCH 28 29 ATOM 29 C LIG 1 3.042 -2.367 1.306 0.00 0.00 +0.233 C ATOM 30 N LIG 1 4.026 -1.374 1.295 0.00 0.00 -0.182 N ATOM 31 H LIG 1 4.219 -0.882 0.416 0.00 0.00 +0.176 HD ATOM 32 O LIG 1 2.500 -2.741 2.336 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 S LIG 1 4.535 -0.543 2.657 0.00 0.00 +0.143 S ATOM 34 O LIG 1 5.563 0.361 2.158 0.00 0.00 -0.147 OA ATOM 35 O LIG 1 4.902 -1.528 3.660 0.00 0.00 -0.147 OA BRANCH 33 36 ATOM 36 C LIG 1 3.035 0.439 3.184 0.00 0.00 +0.538 C ATOM 37 F LIG 1 2.631 1.302 2.204 0.00 0.00 -0.149 F ATOM 38 F LIG 1 3.270 1.197 4.296 0.00 0.00 -0.149 F ATOM 39 F LIG 1 1.950 -0.340 3.458 0.00 0.00 -0.149 F ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 9