REMARK Name = BDB049593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.465 1.240 0.477 0.00 0.00 +0.044 A ATOM 2 N LIG 1 -0.279 1.772 0.974 0.00 0.00 -0.215 N ATOM 3 C LIG 1 -0.042 3.034 0.439 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -1.124 3.308 -0.410 0.00 0.00 +0.003 A ATOM 5 C LIG 1 -1.174 4.532 -1.109 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.146 5.458 -0.944 0.00 0.00 +0.042 A ATOM 7 C LIG 1 0.921 5.189 -0.098 0.00 0.00 +0.022 A ATOM 8 CL LIG 1 -0.203 6.951 -1.798 0.00 0.00 -0.084 Cl ATOM 9 C LIG 1 0.989 3.981 0.605 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -2.000 2.196 -0.367 0.00 0.00 +0.033 A ENDROOT BRANCH 2 11 ATOM 11 S LIG 1 0.744 0.984 2.114 0.00 0.00 +0.084 S ATOM 12 O LIG 1 -0.131 0.652 3.223 0.00 0.00 -0.148 OA ATOM 13 O LIG 1 1.935 1.787 2.293 0.00 0.00 -0.148 OA BRANCH 11 14 ATOM 14 C LIG 1 1.268 -0.521 1.325 0.00 0.00 +0.113 A ATOM 15 C LIG 1 1.722 -0.483 -0.003 0.00 0.00 +0.056 A ATOM 16 C LIG 1 2.010 -1.723 -0.584 0.00 0.00 +0.068 A ATOM 17 C LIG 1 1.908 -2.933 0.097 0.00 0.00 +0.089 A ATOM 18 N LIG 1 2.184 -3.991 -0.735 0.00 0.00 -0.236 NA ATOM 19 C LIG 1 2.486 -3.448 -1.892 0.00 0.00 +0.197 A ATOM 20 C LIG 1 1.518 -2.935 1.444 0.00 0.00 +0.032 A ATOM 21 N LIG 1 2.401 -2.084 -1.850 0.00 0.00 -0.344 N ATOM 22 H LIG 1 2.560 -1.459 -2.627 0.00 0.00 +0.167 HD ATOM 23 C LIG 1 1.192 -1.717 2.051 0.00 0.00 +0.031 A ENDBRANCH 11 14 ENDBRANCH 2 11 BRANCH 1 24 ATOM 24 C LIG 1 -2.039 -0.116 0.775 0.00 0.00 +0.056 C BRANCH 24 25 ATOM 25 C LIG 1 -1.897 -1.037 -0.444 0.00 0.00 +0.017 C BRANCH 25 26 ATOM 26 C LIG 1 -2.160 -2.506 -0.113 0.00 0.00 +0.121 C BRANCH 26 28 ATOM 27 O LIG 1 -1.034 -3.183 -2.168 0.00 0.00 -0.251 OA ATOM 28 C LIG 1 -1.328 -3.395 -1.002 0.00 0.00 +0.305 C BRANCH 28 29 ATOM 29 O LIG 1 -0.877 -4.481 -0.348 0.00 0.00 -0.481 OA ATOM 30 H LIG 1 -0.146 -4.833 -0.906 0.00 0.00 +0.295 HD ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 7