REMARK Name = BDB040965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.530 -1.244 -0.935 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.269 -0.388 -0.097 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.715 0.633 0.653 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.805 1.417 1.084 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.965 0.916 0.646 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.783 2.683 1.858 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.248 0.801 0.829 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.461 -0.514 0.445 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.646 -0.293 0.106 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.124 -1.130 -0.851 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.636 -1.551 -1.731 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.169 2.027 0.021 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.110 2.188 -1.348 0.00 0.00 +0.005 A ATOM 14 C LIG 1 0.328 3.321 -2.041 0.00 0.00 +0.015 A ATOM 15 C LIG 1 1.058 4.301 -1.376 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 1.655 5.828 -2.317 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 1.355 4.162 -0.024 0.00 0.00 +0.015 A ATOM 18 C LIG 1 0.915 3.031 0.667 0.00 0.00 +0.005 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.668 -1.270 -0.037 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.371 -2.636 0.025 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.392 -3.581 -0.099 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.713 -3.167 -0.266 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.019 -1.807 -0.292 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -6.002 -0.859 -0.166 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.912 -0.388 0.296 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.298 -0.726 -0.580 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.728 -0.093 1.359 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.302 0.092 2.494 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.188 -0.021 1.080 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.080 -0.281 2.129 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.468 -0.213 1.922 0.00 0.00 +0.056 A ATOM 32 C LIG 1 6.947 0.114 0.644 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.061 0.390 -0.398 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.683 0.329 -0.182 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 7.424 -0.525 3.048 0.00 0.00 +0.417 C ATOM 36 F LIG 1 6.955 -0.146 4.268 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.690 -1.856 3.144 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.632 0.088 2.908 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 40 ATOM 39 C LIG 1 -1.803 -3.317 -2.320 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -2.071 -1.824 -2.172 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 6