REMARK Name = BDB013627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.458 -0.256 -1.609 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.075 0.321 -2.826 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 -1.202 1.122 -3.863 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 1.258 0.275 -3.242 0.00 0.00 +0.020 A ATOM 5 C LIG 1 2.227 -0.342 -2.449 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.877 -0.925 -1.224 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.533 -0.873 -0.819 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.876 -0.237 -1.082 0.00 0.00 +0.145 C BRANCH 8 10 ATOM 9 C LIG 1 -2.025 2.104 -0.260 0.00 0.00 +0.131 C ATOM 10 N LIG 1 -2.034 0.671 0.075 0.00 0.00 -0.180 NA BRANCH 10 11 ATOM 11 S LIG 1 -2.960 0.171 1.388 0.00 0.00 +0.035 S ATOM 12 O LIG 1 -2.650 1.066 2.485 0.00 0.00 -0.158 OA ATOM 13 O LIG 1 -2.798 -1.259 1.542 0.00 0.00 -0.158 OA BRANCH 11 14 ATOM 14 C LIG 1 -4.668 0.512 0.887 0.00 0.00 +0.148 C ATOM 15 C LIG 1 -5.618 0.234 2.057 0.00 0.00 +0.028 C ATOM 16 C LIG 1 -7.055 0.650 1.738 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -7.410 0.529 0.256 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -6.596 -0.556 -0.430 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -5.093 -0.267 -0.365 0.00 0.00 +0.028 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 20 ATOM 20 C LIG 1 2.911 -1.605 -0.326 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 3.996 -0.616 0.118 0.00 0.00 -0.037 A ATOM 22 C LIG 1 3.694 0.271 1.175 0.00 0.00 +0.036 A ATOM 23 C LIG 1 4.656 1.201 1.595 0.00 0.00 +0.113 A ATOM 24 N LIG 1 4.610 2.152 2.579 0.00 0.00 -0.129 NA ATOM 25 N LIG 1 5.774 2.788 2.591 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 6.542 2.244 1.630 0.00 0.00 -0.247 N ATOM 27 C LIG 1 7.871 2.752 1.422 0.00 0.00 +0.175 C ATOM 28 C LIG 1 5.893 1.240 0.964 0.00 0.00 +0.089 A ATOM 29 C LIG 1 6.232 0.389 -0.091 0.00 0.00 +0.030 A ATOM 30 C LIG 1 5.257 -0.534 -0.500 0.00 0.00 +0.006 A ENDBRANCH 20 21 BRANCH 20 31 ATOM 31 C LIG 1 3.464 -2.890 -0.977 0.00 0.00 +0.133 C BRANCH 31 32 ATOM 32 C LIG 1 2.430 -3.990 -1.038 0.00 0.00 +0.306 C ATOM 33 O LIG 1 1.432 -4.064 -0.341 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 2.748 -4.954 -1.935 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 3.584 -4.803 -2.413 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 20 31 ENDBRANCH 6 20 TORSDOF 9