REMARK Name = BDB048417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.832 -1.581 1.509 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.402 -1.110 1.044 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.443 0.030 0.214 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.442 0.826 -0.390 0.00 0.00 +0.247 A ATOM 5 N LIG 1 0.951 1.869 -1.049 0.00 0.00 -0.127 NA ATOM 6 N LIG 1 -0.395 1.707 -0.997 0.00 0.00 -0.229 N ATOM 7 C LIG 1 -0.757 0.660 -0.143 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -1.991 0.231 0.389 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -2.010 -0.897 1.215 0.00 0.00 +0.015 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.216 2.575 -1.783 0.00 0.00 +0.066 A ATOM 11 C LIG 1 -0.657 3.764 -2.290 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -1.422 4.640 -3.067 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -2.756 4.333 -3.345 0.00 0.00 +0.059 A ATOM 14 C LIG 1 -3.306 3.133 -2.886 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -2.539 2.255 -2.110 0.00 0.00 +0.028 A BRANCH 13 16 ATOM 16 C LIG 1 -3.604 5.227 -4.168 0.00 0.00 +0.337 C ATOM 17 O LIG 1 -4.420 4.813 -4.972 0.00 0.00 -0.245 OA BRANCH 16 18 ATOM 18 O LIG 1 -3.418 6.536 -3.898 0.00 0.00 -0.477 OA ATOM 19 H LIG 1 -2.859 6.718 -3.119 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 22 ATOM 20 C LIG 1 -2.332 -4.071 0.851 0.00 0.00 +0.132 C ATOM 21 N LIG 1 -1.730 -3.802 2.150 0.00 0.00 -0.304 N ATOM 22 C LIG 1 -0.843 -2.758 2.408 0.00 0.00 +0.246 C ATOM 23 O LIG 1 -0.066 -2.748 3.361 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 -1.832 -4.869 3.131 0.00 0.00 +0.132 C ENDBRANCH 1 22 BRANCH 4 25 ATOM 25 O LIG 1 2.794 0.759 -0.381 0.00 0.00 -0.434 OA BRANCH 25 26 ATOM 26 C LIG 1 3.451 -0.310 0.173 0.00 0.00 +0.160 A ATOM 27 C LIG 1 4.035 -0.159 1.442 0.00 0.00 +0.098 A ATOM 28 C LIG 1 4.724 -1.249 2.000 0.00 0.00 +0.016 A ATOM 29 C LIG 1 4.849 -2.450 1.300 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.294 -2.576 0.027 0.00 0.00 +0.024 A ATOM 31 C LIG 1 3.603 -1.506 -0.542 0.00 0.00 +0.084 A ATOM 32 CL LIG 1 2.950 -1.709 -2.127 0.00 0.00 -0.080 Cl BRANCH 27 33 ATOM 33 C LIG 1 3.923 1.143 2.192 0.00 0.00 +0.421 C ATOM 34 F LIG 1 4.574 1.127 3.390 0.00 0.00 -0.166 F ATOM 35 F LIG 1 4.448 2.196 1.508 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.635 1.476 2.482 0.00 0.00 -0.166 F ENDBRANCH 27 33 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 7