REMARK Name = BDB009732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.552 1.300 0.490 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -1.059 -0.111 0.582 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.575 -0.299 0.263 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.395 0.844 0.857 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.895 2.207 0.367 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.743 3.298 1.057 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.431 2.363 0.785 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.040 3.435 1.252 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.261 -1.108 -0.258 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.410 -2.174 0.367 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.131 -3.102 -0.388 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.177 -2.981 -1.775 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 2.087 -4.108 -2.701 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.503 -1.944 -2.414 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.213 -1.012 -1.660 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.119 -1.647 0.737 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.599 -2.568 -0.210 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.080 -3.813 0.195 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.652 -4.932 -0.981 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.098 -4.159 1.543 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.632 -3.253 2.494 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.146 -2.006 2.095 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.887 1.594 0.827 0.00 0.00 +0.078 C BRANCH 23 25 ATOM 24 C LIG 1 2.210 2.014 2.996 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.245 1.102 2.248 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.861 1.139 -0.280 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 3.236 1.793 -0.221 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 S LIG 1 4.164 1.599 -1.741 0.00 0.00 -0.031 S ATOM 29 O LIG 1 5.525 2.027 -1.471 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 3.400 2.257 -2.788 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.179 -0.153 -2.127 0.00 0.00 +0.169 C BRANCH 31 32 ATOM 32 C LIG 1 4.799 -0.895 -0.982 0.00 0.00 +0.010 C ATOM 33 C LIG 1 6.291 -1.089 -0.893 0.00 0.00 +0.005 C ATOM 34 C LIG 1 5.407 -2.252 -1.242 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.929 2.421 -1.162 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -4.280 2.174 -1.779 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -4.694 1.060 -2.064 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -5.009 3.292 -1.971 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.569 4.122 -1.707 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12