REMARK Name = BDB037339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.298 2.165 -0.636 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.269 1.156 -0.504 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -0.987 -0.186 -0.335 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.207 -0.868 -0.546 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.179 -0.004 -0.822 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 0.392 -0.692 -0.123 0.00 0.00 +0.085 C ATOM 7 C LIG 1 1.388 0.258 -0.805 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.663 1.216 -0.512 0.00 0.00 -0.216 N ATOM 9 C LIG 1 1.054 1.765 -0.651 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.984 2.583 -0.657 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.549 -0.885 1.381 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.792 -2.185 1.869 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.960 -2.419 3.235 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.893 -1.357 4.125 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.059 -1.580 5.435 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.665 -0.065 3.674 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.497 0.173 2.307 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.558 2.248 -0.132 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.848 2.280 -0.679 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.748 3.273 -0.289 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.374 4.219 0.664 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.107 4.163 1.244 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.204 3.171 0.857 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.356 -2.234 -0.514 0.00 0.00 -0.267 N ATOM 25 H LIG 1 -1.548 -2.786 -0.260 0.00 0.00 +0.156 HD ATOM 26 C LIG 1 -3.489 -2.987 -0.697 0.00 0.00 +0.238 C ATOM 27 O LIG 1 -3.416 -4.208 -0.555 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.795 -2.370 -1.083 0.00 0.00 +0.133 C ATOM 29 C LIG 1 -4.978 -1.800 -2.485 0.00 0.00 +0.033 C ATOM 30 C LIG 1 -5.620 -3.105 -2.148 0.00 0.00 +0.033 C BRANCH 28 31 ATOM 31 C LIG 1 -5.553 -1.807 0.008 0.00 0.00 +0.079 C ATOM 32 N LIG 1 -6.192 -1.365 0.870 0.00 0.00 -0.195 NA ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 33 ATOM 33 N LIG 1 2.787 0.043 -0.421 0.00 0.00 -0.299 N ATOM 34 H LIG 1 3.333 0.888 -0.276 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 3.432 -1.139 -0.694 0.00 0.00 +0.245 C ATOM 36 O LIG 1 2.867 -2.103 -1.199 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 4.884 -1.197 -0.372 0.00 0.00 +0.037 A ATOM 38 C LIG 1 5.687 -2.105 -1.077 0.00 0.00 +0.025 A ATOM 39 C LIG 1 7.062 -2.203 -0.810 0.00 0.00 +0.056 A ATOM 40 C LIG 1 7.617 -1.392 0.192 0.00 0.00 +0.012 A ATOM 41 C LIG 1 6.818 -0.497 0.906 0.00 0.00 +0.001 A ATOM 42 C LIG 1 5.454 -0.400 0.628 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 7.916 -3.195 -1.563 0.00 0.00 +0.417 C ATOM 44 F LIG 1 7.538 -3.341 -2.863 0.00 0.00 -0.166 F ATOM 45 F LIG 1 7.869 -4.439 -1.014 0.00 0.00 -0.166 F ATOM 46 F LIG 1 9.233 -2.849 -1.596 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -0.144 4.573 0.067 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -0.564 3.562 -0.995 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 9