REMARK Name = BDB036325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.445 0.724 -0.929 0.00 0.00 -0.017 A ATOM 2 C LIG 1 1.127 1.332 -2.168 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.127 1.168 -2.766 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.219 1.875 -4.013 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.934 2.548 -4.333 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.092 0.371 -2.104 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.821 -0.248 -0.873 0.00 0.00 -0.039 A ATOM 8 S LIG 1 2.138 2.340 -3.149 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.443 -0.061 -0.312 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.776 0.875 -0.221 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 5.772 -0.658 -0.919 0.00 0.00 +0.191 C ATOM 12 O LIG 1 5.947 0.692 -0.478 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 6.106 0.841 0.866 0.00 0.00 +0.242 A ATOM 14 C LIG 1 5.328 0.271 1.859 0.00 0.00 +0.168 A ATOM 15 C LIG 1 5.598 0.579 3.201 0.00 0.00 +0.055 A ATOM 16 C LIG 1 6.637 1.447 3.502 0.00 0.00 +0.061 A ATOM 17 C LIG 1 7.361 1.983 2.454 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 7.003 1.848 5.128 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 3.971 -0.796 1.540 0.00 0.00 +0.066 S ATOM 20 O LIG 1 2.911 -0.421 2.454 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 4.499 -2.143 1.534 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 3.432 -0.440 -0.012 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 7.111 1.704 1.151 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 4.271 -0.899 -1.153 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 8.046 -0.673 -2.049 0.00 0.00 +0.007 C ATOM 26 C LIG 1 6.543 -0.836 -2.236 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.909 -1.103 -0.222 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.175 -0.310 0.156 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -3.188 0.844 0.981 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -1.945 1.486 1.529 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -4.447 1.435 1.245 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -4.731 2.552 1.989 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -6.039 2.744 1.969 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -6.578 1.771 1.212 0.00 0.00 -0.247 N ATOM 35 C LIG 1 -7.999 1.784 0.986 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -5.629 0.895 0.742 0.00 0.00 +0.092 A ATOM 37 C LIG 1 -5.660 -0.266 -0.043 0.00 0.00 -0.017 A ATOM 38 C LIG 1 -4.400 -0.823 -0.330 0.00 0.00 +0.010 A BRANCH 37 39 ATOM 39 C LIG 1 -6.954 -0.835 -0.543 0.00 0.00 +0.021 C ATOM 40 C LIG 1 -7.912 -1.502 0.417 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -7.163 -2.335 -0.574 0.00 0.00 +0.009 C ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 42 ATOM 42 C LIG 1 -1.456 -1.998 0.947 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 -2.485 -3.061 1.234 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -2.638 -4.058 0.543 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -3.259 -2.805 2.311 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -3.093 -1.939 2.732 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 27 42 ENDBRANCH 7 27 TORSDOF 9