REMARK Name = BDB037456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.978 -2.565 -0.327 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.712 -2.077 0.041 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.340 -0.748 -0.019 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.061 -0.733 0.168 0.00 0.00 +0.087 A ATOM 5 N LIG 1 1.529 -1.974 0.362 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.292 0.345 -0.339 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.443 -0.207 -1.194 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.416 -2.741 0.525 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.918 -1.633 -0.809 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.096 -1.946 -1.036 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.690 0.966 0.999 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.425 2.334 1.208 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.787 2.963 2.401 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.420 2.230 3.393 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.767 2.830 4.540 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.705 0.883 3.213 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.346 0.252 2.019 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.545 -3.943 1.268 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.464 -4.353 2.144 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.309 -5.522 2.892 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.863 -6.270 2.784 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.891 -5.841 1.945 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.740 -4.671 1.197 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.623 0.665 -1.255 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.523 0.201 -1.158 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.570 1.912 -1.826 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -2.541 2.410 -2.264 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.856 2.650 -1.896 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.800 2.561 -0.862 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.001 3.286 -0.935 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.234 4.105 -2.054 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.289 4.199 -3.078 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.097 3.478 -2.995 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.008 3.227 0.189 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.899 2.100 0.947 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.298 3.255 -0.252 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.882 4.274 1.051 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.453 -4.445 0.459 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.336 -3.980 -0.469 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.999 0.439 0.153 0.00 0.00 +0.173 C BRANCH 40 41 ATOM 41 N LIG 1 2.594 0.608 -1.202 0.00 0.00 -0.264 N BRANCH 41 42 ATOM 42 C LIG 1 2.126 1.495 -2.089 0.00 0.00 +0.169 C ATOM 43 N LIG 1 1.719 2.274 -2.839 0.00 0.00 -0.174 NA ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 3.861 -0.148 -1.405 0.00 0.00 +0.117 C BRANCH 44 45 ATOM 45 C LIG 1 5.052 0.653 -0.880 0.00 0.00 +0.021 C BRANCH 45 46 ATOM 46 C LIG 1 6.374 -0.067 -1.167 0.00 0.00 +0.017 C BRANCH 46 47 ATOM 47 C LIG 1 7.586 0.625 -0.525 0.00 0.00 +0.084 C BRANCH 47 48 ATOM 48 N LIG 1 7.737 2.042 -0.885 0.00 0.00 -0.308 NA ATOM 49 C LIG 1 8.772 2.667 -0.055 0.00 0.00 +0.104 C ATOM 50 C LIG 1 8.061 2.226 -2.301 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 14