REMARK Name = BDB040409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.683 -2.092 -1.946 0.00 0.00 +0.223 C ATOM 2 N LIG 1 -0.616 -1.507 -1.293 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.796 -1.009 -0.430 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.610 -2.452 -3.119 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.044 -2.993 -1.912 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -2.973 -2.234 -1.094 0.00 0.00 +0.069 C ATOM 7 C LIG 1 -2.617 -3.130 0.112 0.00 0.00 +0.025 C BRANCH 6 8 ATOM 8 C LIG 1 -3.527 -0.838 -0.753 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.843 -0.421 0.548 0.00 0.00 +0.129 A ATOM 10 F LIG 1 -3.675 -1.238 1.595 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -4.343 0.852 0.814 0.00 0.00 +0.067 A ATOM 12 C LIG 1 -4.547 1.741 -0.239 0.00 0.00 +0.108 A ATOM 13 C LIG 1 -4.237 1.371 -1.547 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -3.737 0.091 -1.798 0.00 0.00 +0.009 A BRANCH 12 15 ATOM 15 S LIG 1 -5.165 3.364 0.104 0.00 0.00 +0.056 S ATOM 16 O LIG 1 -4.916 4.198 -1.049 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 -4.751 3.732 1.435 0.00 0.00 -0.153 OA BRANCH 15 18 ATOM 18 N LIG 1 -6.826 3.099 0.126 0.00 0.00 -0.204 NA ATOM 19 H LIG 1 -7.087 2.114 0.105 0.00 0.00 +0.144 HD ATOM 20 H LIG 1 -7.258 3.627 -0.635 0.00 0.00 +0.144 HD ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 2 21 ATOM 21 C LIG 1 0.600 -1.203 -2.007 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 1.696 -0.829 -1.048 0.00 0.00 -0.028 A ATOM 23 C LIG 1 1.991 0.507 -0.776 0.00 0.00 +0.025 A ATOM 24 C LIG 1 2.993 0.860 0.144 0.00 0.00 +0.047 A ATOM 25 CL LIG 1 3.254 2.561 0.308 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 3.726 -0.120 0.846 0.00 0.00 +0.001 A ATOM 27 C LIG 1 3.418 -1.470 0.543 0.00 0.00 +0.047 A ATOM 28 CL LIG 1 4.261 -2.804 1.266 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 2.418 -1.815 -0.377 0.00 0.00 +0.025 A BRANCH 26 30 ATOM 30 C LIG 1 4.819 0.182 1.874 0.00 0.00 +0.108 C ATOM 31 C LIG 1 4.570 1.371 2.790 0.00 0.00 +0.227 C ATOM 32 O LIG 1 3.585 1.444 3.522 0.00 0.00 -0.275 OA ATOM 33 N LIG 1 5.496 2.386 2.762 0.00 0.00 -0.256 N ATOM 34 H LIG 1 5.301 3.167 3.375 0.00 0.00 +0.157 HD ATOM 35 C LIG 1 6.436 2.631 1.793 0.00 0.00 +0.219 C ATOM 36 O LIG 1 7.038 3.700 1.751 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 6.626 1.560 0.748 0.00 0.00 +0.097 C ATOM 38 C LIG 1 6.234 0.195 1.281 0.00 0.00 +0.027 C ENDBRANCH 26 30 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 7