REMARK Name = BDB013326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.339 0.817 -0.417 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.516 -0.218 0.228 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.924 0.260 0.678 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.861 1.699 1.190 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.286 2.650 0.133 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.201 4.059 0.758 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.123 2.184 -0.240 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.997 3.017 -0.485 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.667 -1.463 -0.652 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.518 -2.743 -0.091 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.666 -3.888 -0.879 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.969 -3.763 -2.232 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.146 -5.172 -3.202 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.131 -2.503 -2.804 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.987 -1.359 -2.017 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.550 -0.656 1.728 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.722 -1.365 1.413 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.301 -2.225 2.347 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.728 -3.095 1.939 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.729 -2.389 3.606 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.570 -1.687 3.934 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.985 -0.827 3.002 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.718 0.392 -0.826 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.884 -0.060 -3.065 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.054 0.918 -2.242 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.782 0.767 0.243 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 4.055 0.006 0.039 0.00 0.00 -0.183 NA ATOM 28 C LIG 1 5.192 0.912 -0.267 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 4.442 -1.168 1.214 0.00 0.00 +0.029 S ATOM 30 O LIG 1 5.714 -1.756 0.853 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 4.233 -0.577 2.518 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 3.186 -2.397 0.938 0.00 0.00 +0.215 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -2.075 2.721 -1.192 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -3.532 3.054 -1.014 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -4.379 2.224 -0.723 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.822 4.360 -1.183 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -3.061 4.926 -1.414 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10