REMARK Name = BDB012015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.148 0.036 1.777 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.165 0.480 0.328 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.118 1.612 -0.076 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.907 -0.420 -0.452 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.295 -1.677 -0.893 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.997 -2.106 -0.475 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.612 -3.228 -1.062 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.959 -3.966 -2.041 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.322 -3.602 -2.422 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.654 -1.514 0.633 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -2.968 -1.043 0.661 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -3.494 -0.593 1.680 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 0.936 -2.480 -1.851 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.807 -1.326 1.805 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -3.756 -0.973 -0.590 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.286 -0.255 -1.695 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -4.059 -0.184 -2.856 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -5.312 -0.817 -2.919 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -5.788 -1.501 -1.787 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -5.018 -1.573 -0.625 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 C LIG 1 -6.162 -0.725 -4.164 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -5.445 -0.441 -5.287 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.828 -1.882 -4.433 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -7.114 0.243 -4.071 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 26 ATOM 25 C LIG 1 -0.450 2.145 3.031 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -1.001 1.040 2.419 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -1.967 1.080 2.108 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 0.754 2.220 3.283 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -1.468 3.233 3.463 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -2.255 3.765 2.269 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -1.433 4.890 5.243 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -0.732 4.357 4.086 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 0.187 4.004 4.374 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 1.906 0.235 -1.339 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 3.356 -0.188 -1.099 0.00 0.00 +0.020 A ATOM 36 C LIG 1 3.999 0.018 0.163 0.00 0.00 -0.010 A ATOM 37 C LIG 1 5.298 -0.516 0.369 0.00 0.00 -0.016 A ATOM 38 C LIG 1 5.941 -0.379 1.611 0.00 0.00 +0.023 A ATOM 39 C LIG 1 5.334 0.318 2.652 0.00 0.00 +0.018 A ATOM 40 C LIG 1 4.093 0.902 2.463 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 6.223 0.501 4.308 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 5.956 -1.167 -0.676 0.00 0.00 +0.012 A ATOM 43 C LIG 1 5.375 -1.263 -1.938 0.00 0.00 +0.046 A ATOM 44 C LIG 1 3.445 0.760 1.233 0.00 0.00 +0.010 A ATOM 45 C LIG 1 4.096 -0.756 -2.164 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 3.479 -0.794 -3.390 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 4.301 -1.019 -4.529 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8