REMARK Name = BDB009731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.371 -0.059 -0.631 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -1.283 0.792 0.165 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.793 0.464 -0.022 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.019 -1.052 0.048 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.098 -1.889 -0.855 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.525 -1.819 -2.335 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.634 -1.422 -0.804 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.274 -2.223 -1.045 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.950 0.822 1.664 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.582 -0.322 2.392 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.310 -0.245 3.761 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.417 0.973 4.424 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.091 1.065 6.110 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.796 2.117 3.729 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.065 2.041 2.360 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.517 1.117 -1.200 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.921 1.226 -1.145 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.638 1.822 -2.184 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.351 1.939 -2.083 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.975 2.325 -3.298 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.587 2.227 -3.370 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.867 1.630 -2.330 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.040 0.371 -0.877 0.00 0.00 +0.078 C BRANCH 23 25 ATOM 24 C LIG 1 1.435 2.939 -0.507 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.198 1.790 -1.478 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.981 0.064 0.305 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 3.445 -0.019 -0.119 0.00 0.00 +0.168 C BRANCH 27 28 ATOM 28 S LIG 1 4.513 -0.196 1.305 0.00 0.00 -0.029 S ATOM 29 O LIG 1 4.412 1.041 2.058 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.222 -1.470 1.935 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 6.177 -0.271 0.613 0.00 0.00 +0.124 C ATOM 32 C LIG 1 7.208 -0.255 1.739 0.00 0.00 +0.031 C ATOM 33 C LIG 1 6.377 -1.495 -0.272 0.00 0.00 +0.031 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -2.124 -3.369 -0.391 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -3.498 -3.977 -0.371 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -4.130 -4.374 -1.335 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.028 -4.026 0.865 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -4.904 -4.447 0.733 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11