REMARK Name = BDB009850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.574 0.552 -0.542 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.352 -0.508 -0.058 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.729 -0.429 -0.775 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.244 1.008 -0.990 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -1.374 2.154 -0.417 0.00 0.00 +0.058 C ATOM 6 C LIG 1 0.110 1.859 -0.712 0.00 0.00 +0.223 C ATOM 7 O LIG 1 0.873 2.776 -1.010 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.196 -1.940 -0.113 0.00 0.00 -0.026 A ATOM 9 C LIG 1 0.439 -2.636 1.085 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.936 -3.942 1.067 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.191 -4.568 -0.150 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 1.806 -6.174 -0.172 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.949 -3.902 -1.347 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.451 -2.597 -1.330 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.800 -1.315 -0.143 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -3.367 -2.359 -0.896 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -4.338 -3.191 -0.338 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -5.011 -4.465 -1.278 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.764 -2.999 0.972 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.215 -1.966 1.729 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.241 -1.131 1.176 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 5 22 ATOM 22 C LIG 1 -1.555 2.313 1.121 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -2.910 2.837 1.587 0.00 0.00 +0.005 C ENDBRANCH 5 22 BRANCH 1 24 ATOM 24 C LIG 1 2.054 0.298 -0.631 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 2.851 1.447 -2.862 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.524 0.171 -2.102 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.874 1.241 0.264 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 4.483 0.608 0.724 0.00 0.00 -0.030 S ATOM 29 O LIG 1 5.210 0.277 -0.485 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 5.054 1.544 1.676 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.200 -0.923 1.605 0.00 0.00 +0.162 C ATOM 32 C LIG 1 3.294 -0.768 2.808 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 33 ATOM 33 C LIG 1 -1.795 3.443 -1.195 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -1.036 4.729 -0.965 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -0.729 5.526 -1.838 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -0.805 5.027 0.322 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -0.299 5.865 0.268 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11