REMARK Name = BDB053079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.655 2.749 1.202 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.513 2.351 1.075 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.934 1.725 -0.009 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.452 1.300 0.244 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.713 1.963 1.589 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -1.889 2.108 2.318 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.840 2.774 3.548 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.632 3.304 4.035 0.00 0.00 +0.001 A ATOM 9 C LIG 1 0.541 3.188 3.290 0.00 0.00 +0.013 A ATOM 10 C LIG 1 0.466 2.521 2.081 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.368 1.795 -0.889 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.830 0.924 -1.894 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.635 1.383 -2.941 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.978 2.729 -3.012 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.963 3.296 -4.302 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.515 3.620 -2.050 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.711 3.159 -1.002 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 1.674 1.424 -1.222 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 2.221 0.020 -1.271 0.00 0.00 -0.030 A ATOM 20 C LIG 1 3.301 -0.347 -0.456 0.00 0.00 +0.006 A ATOM 21 C LIG 1 3.808 -1.648 -0.491 0.00 0.00 +0.013 A ATOM 22 C LIG 1 3.237 -2.610 -1.335 0.00 0.00 +0.055 A ATOM 23 C LIG 1 2.166 -2.238 -2.162 0.00 0.00 +0.013 A ATOM 24 C LIG 1 1.663 -0.936 -2.130 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 3.759 -4.025 -1.372 0.00 0.00 +0.417 C ATOM 26 F LIG 1 2.771 -4.958 -1.255 0.00 0.00 -0.166 F ATOM 27 F LIG 1 4.390 -4.309 -2.549 0.00 0.00 -0.166 F ATOM 28 F LIG 1 4.663 -4.308 -0.391 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 29 ATOM 29 O LIG 1 -0.392 -0.128 0.365 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.508 -0.780 0.963 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -1.283 -2.276 0.893 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -1.482 -2.984 -0.434 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -2.490 -3.168 0.661 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -0.201 -2.786 1.817 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 1.067 -2.651 1.197 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 1.079 -1.774 0.764 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9