REMARK Name = BDB044990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.693 -0.226 0.779 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.564 0.565 -0.134 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -3.064 0.194 0.059 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.305 -1.308 0.301 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.088 -2.229 0.099 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.773 -2.492 -1.383 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.851 -1.616 0.785 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.013 -2.351 1.304 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.392 2.089 -0.073 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.772 2.838 1.056 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.616 4.226 1.077 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.083 4.880 -0.030 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.890 6.589 -0.001 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.704 4.159 -1.159 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.858 2.771 -1.181 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.977 0.739 -1.037 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.805 0.404 -2.388 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.653 0.934 -3.363 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.413 0.518 -5.016 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.684 1.799 -3.012 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.872 2.136 -1.674 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.026 1.610 -0.694 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.572 0.358 1.335 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 24 C LIG 1 1.477 1.414 3.482 0.00 0.00 +0.012 C ATOM 25 C LIG 1 0.885 0.103 2.881 0.00 0.00 -0.017 C ATOM 26 C LIG 1 -0.400 -0.191 3.686 0.00 0.00 +0.012 C ATOM 27 C LIG 1 1.925 -0.991 3.174 0.00 0.00 +0.012 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 1.779 0.426 0.379 0.00 0.00 +0.211 C BRANCH 28 29 ATOM 29 S LIG 1 2.297 -1.046 -0.473 0.00 0.00 +0.047 S ATOM 30 O LIG 1 1.234 -1.414 -1.389 0.00 0.00 -0.155 OA ATOM 31 O LIG 1 2.901 -1.998 0.429 0.00 0.00 -0.155 OA BRANCH 29 32 ATOM 32 N LIG 1 3.535 -0.386 -1.444 0.00 0.00 -0.207 N ATOM 33 C LIG 1 4.889 -0.343 -0.979 0.00 0.00 +0.054 A ATOM 34 C LIG 1 5.761 -0.419 -2.070 0.00 0.00 -0.021 A ATOM 35 C LIG 1 7.134 -0.321 -1.904 0.00 0.00 +0.044 A ATOM 36 C LIG 1 7.620 -0.139 -0.613 0.00 0.00 +0.124 A ATOM 37 C LIG 1 6.757 -0.042 0.483 0.00 0.00 +0.040 A ATOM 38 F LIG 1 8.941 -0.041 -0.417 0.00 0.00 -0.205 F ATOM 39 C LIG 1 5.007 -0.551 -3.354 0.00 0.00 +0.058 C ATOM 40 C LIG 1 5.373 -0.129 0.301 0.00 0.00 +0.028 A ATOM 41 C LIG 1 3.589 -0.880 -2.858 0.00 0.00 +0.136 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 42 ATOM 42 C LIG 1 -2.346 -3.597 0.805 0.00 0.00 +0.136 C BRANCH 42 43 ATOM 43 C LIG 1 -3.591 -4.337 0.388 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -4.279 -4.155 -0.599 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -3.902 -5.320 1.257 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -4.695 -5.743 0.868 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 5 42 TORSDOF 10