REMARK Name = BDB037385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.615 1.585 1.750 0.00 0.00 -0.254 N ATOM 2 C LIG 1 0.432 1.086 0.961 0.00 0.00 +0.137 A ATOM 3 C LIG 1 0.285 0.110 -0.005 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.480 0.143 -0.761 0.00 0.00 +0.154 A ATOM 5 N LIG 1 2.321 1.049 -0.269 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 -0.961 -0.693 -0.141 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -1.792 -0.572 1.156 0.00 0.00 +0.172 C ATOM 8 N LIG 1 1.768 1.464 0.901 0.00 0.00 -0.216 N ATOM 9 C LIG 1 -1.837 0.883 1.691 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.901 1.362 2.102 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.659 -0.240 -1.418 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.030 -1.220 -2.361 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.693 -0.870 -3.539 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.997 0.461 -3.782 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.636 0.799 -4.910 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.652 1.448 -2.869 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.990 1.101 -1.689 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 2.611 2.029 1.897 0.00 0.00 +0.067 A ATOM 19 C LIG 1 2.307 1.903 3.259 0.00 0.00 +0.028 A ATOM 20 C LIG 1 3.171 2.433 4.220 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.346 3.075 3.828 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.667 3.178 2.476 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.809 2.647 1.511 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 1.709 -0.626 -1.878 0.00 0.00 -0.258 N ATOM 25 H LIG 1 0.963 -1.227 -2.197 0.00 0.00 +0.157 HD ATOM 26 C LIG 1 2.820 -0.676 -2.676 0.00 0.00 +0.294 C ATOM 27 O LIG 1 2.825 -1.413 -3.660 0.00 0.00 -0.260 OA BRANCH 26 28 ATOM 28 C LIG 1 4.008 0.096 -2.396 0.00 0.00 -0.006 C ATOM 29 C LIG 1 5.016 0.716 -2.181 0.00 0.00 -0.077 C BRANCH 29 30 ATOM 30 C LIG 1 6.246 1.470 -1.912 0.00 0.00 +0.173 C BRANCH 30 31 ATOM 31 N LIG 1 7.287 0.717 -1.197 0.00 0.00 -0.298 NA ATOM 32 C LIG 1 6.862 0.312 0.141 0.00 0.00 +0.105 C ATOM 33 C LIG 1 7.772 -0.426 -1.966 0.00 0.00 +0.105 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 34 ATOM 34 N LIG 1 -3.159 -1.081 1.046 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.900 -0.390 1.099 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.427 -2.404 0.797 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -2.540 -3.233 0.622 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.860 -2.797 0.700 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -5.182 -3.942 -0.044 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -6.516 -4.359 -0.179 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -7.523 -3.624 0.464 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -7.206 -2.494 1.219 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -5.878 -2.081 1.341 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -6.861 -5.599 -0.967 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -8.019 -5.469 -1.674 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -7.031 -6.688 -0.169 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.909 -5.944 -1.876 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -1.153 3.946 1.190 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -0.671 2.965 2.251 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10