REMARK Name = BDB017757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.789 2.513 2.329 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.984 3.923 2.509 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.180 4.325 3.579 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.139 5.646 4.040 0.00 0.00 +0.064 A ATOM 5 C LIG 1 1.935 6.578 3.375 0.00 0.00 +0.125 A ATOM 6 C LIG 1 2.747 6.220 2.306 0.00 0.00 +0.039 A ATOM 7 F LIG 1 1.918 7.853 3.784 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.523 3.207 4.033 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -0.078 3.182 4.845 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 2.785 4.892 1.866 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.839 2.119 3.259 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.293 0.828 3.512 0.00 0.00 +0.159 A ATOM 13 N LIG 1 -0.988 0.411 3.221 0.00 0.00 -0.321 N ATOM 14 C LIG 1 -1.116 -0.884 3.683 0.00 0.00 +0.069 A ATOM 15 C LIG 1 0.143 -1.192 4.195 0.00 0.00 +0.092 A ATOM 16 C LIG 1 0.385 -2.454 4.750 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -0.664 -3.369 4.773 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -1.923 -3.058 4.267 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -0.456 -4.582 5.301 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -2.178 -1.801 3.711 0.00 0.00 +0.031 A ATOM 21 N LIG 1 0.997 -0.129 4.072 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 -2.045 1.214 2.620 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -1.845 1.511 1.117 0.00 0.00 +0.099 C ATOM 24 N LIG 1 -3.014 1.198 0.271 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -3.507 -0.086 0.157 0.00 0.00 +0.237 C ATOM 26 O LIG 1 -2.988 -1.025 0.764 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -3.231 2.243 -0.729 0.00 0.00 +0.145 C ATOM 28 C LIG 1 -2.034 3.172 -0.594 0.00 0.00 +0.185 C ATOM 29 F LIG 1 -2.375 4.450 -0.862 0.00 0.00 -0.244 F ATOM 30 C LIG 1 -1.649 3.016 0.864 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 -4.802 -0.302 -0.663 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 N LIG 1 -4.796 -1.690 -1.115 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -4.299 -2.356 -0.528 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -5.216 -2.059 -2.374 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -5.749 -1.261 -3.144 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.993 -3.556 -2.710 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -3.505 -3.916 -2.709 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -5.694 -3.932 -3.961 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.613 -3.477 -3.935 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -5.019 -3.511 -5.183 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -6.043 0.064 0.190 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -6.286 -0.908 1.350 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -7.304 0.168 -0.670 0.00 0.00 +0.009 C ENDBRANCH 31 41 ENDBRANCH 25 31 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 44 ATOM 44 C LIG 1 2.483 1.638 1.321 0.00 0.00 +0.060 C BRANCH 44 47 ATOM 45 C LIG 1 4.354 -0.030 -0.287 0.00 0.00 +0.236 C ATOM 46 N LIG 1 4.267 -0.205 1.099 0.00 0.00 -0.294 N ATOM 47 C LIG 1 3.656 0.851 1.929 0.00 0.00 +0.083 C ATOM 48 C LIG 1 4.842 1.702 2.373 0.00 0.00 +0.061 C ATOM 49 C LIG 1 5.881 0.638 2.682 0.00 0.00 +0.185 C ATOM 50 F LIG 1 7.123 1.124 2.438 0.00 0.00 -0.244 F ATOM 51 C LIG 1 5.558 -0.515 1.726 0.00 0.00 +0.145 C ATOM 52 O LIG 1 4.430 1.084 -0.810 0.00 0.00 -0.274 OA BRANCH 45 53 ATOM 53 C LIG 1 4.240 -1.319 -1.155 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 N LIG 1 4.572 -0.902 -2.523 0.00 0.00 -0.303 N ATOM 55 H LIG 1 5.033 -0.002 -2.598 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 3.867 -1.355 -3.620 0.00 0.00 +0.230 C ATOM 57 O LIG 1 3.030 -2.254 -3.542 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 4.284 -0.698 -4.965 0.00 0.00 +0.137 C ATOM 59 C LIG 1 4.073 0.816 -4.968 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 60 N LIG 1 3.646 -1.386 -6.115 0.00 0.00 -0.309 NA ATOM 61 H LIG 1 3.686 -2.389 -5.918 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 2.244 -1.036 -6.323 0.00 0.00 +0.101 C ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 53 54 BRANCH 53 64 ATOM 63 C LIG 1 4.945 -3.759 -1.514 0.00 0.00 +0.006 C ATOM 64 C LIG 1 5.122 -2.486 -0.697 0.00 0.00 +0.028 C ENDBRANCH 53 64 ENDBRANCH 45 53 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 15