REMARK Name = BDB027451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.124 -0.211 0.649 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.145 -0.177 0.043 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.430 -1.212 -0.851 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.399 -2.234 -1.169 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.615 -2.257 -0.582 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.992 -1.278 0.339 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.494 -3.382 -0.964 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.896 -3.248 -1.027 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -4.713 -4.325 -1.388 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -4.137 -5.550 -1.694 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -4.919 -6.581 -2.039 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -2.761 -5.718 -1.652 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -1.947 -4.640 -1.292 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 1.040 0.861 0.327 0.00 0.00 -0.326 N ATOM 15 C LIG 1 2.444 0.500 0.652 0.00 0.00 +0.133 C ATOM 16 C LIG 1 3.525 1.259 -0.192 0.00 0.00 +0.077 C ATOM 17 C LIG 1 3.047 1.350 -1.654 0.00 0.00 +0.031 C ATOM 18 C LIG 1 1.661 1.988 -1.807 0.00 0.00 +0.021 C ATOM 19 C LIG 1 0.852 2.058 -0.511 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 C LIG 1 4.870 0.539 -0.062 0.00 0.00 +0.084 A ATOM 21 N LIG 1 5.777 0.941 0.849 0.00 0.00 -0.170 NA ATOM 22 N LIG 1 6.818 0.085 0.689 0.00 0.00 -0.211 N ATOM 23 C LIG 1 6.589 -0.851 -0.283 0.00 0.00 +0.114 A ATOM 24 C LIG 1 5.339 -0.588 -0.786 0.00 0.00 +0.046 A BRANCH 22 25 ATOM 25 C LIG 1 8.024 0.200 1.503 0.00 0.00 +0.464 C ATOM 26 F LIG 1 9.126 0.369 0.724 0.00 0.00 -0.183 F ATOM 27 F LIG 1 8.232 -0.931 2.230 0.00 0.00 -0.183 F ENDBRANCH 22 25 ENDBRANCH 16 20 BRANCH 16 28 ATOM 28 N LIG 1 3.725 2.653 0.299 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 4.484 3.060 -0.249 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 4.142 2.561 1.231 0.00 0.00 +0.119 HD ENDBRANCH 16 28 ENDBRANCH 2 14 BRANCH 1 31 ATOM 31 C LIG 1 -1.498 0.816 1.700 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -5.770 2.713 0.416 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -4.872 1.975 1.204 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -5.032 1.247 2.367 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -3.830 0.785 2.641 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -2.910 1.162 1.698 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -3.551 1.952 0.784 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -3.030 2.566 -0.290 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -3.980 3.247 -0.961 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -5.295 3.361 -0.672 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -7.124 2.827 0.709 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -7.533 3.653 0.292 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -7.341 2.631 1.679 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 8