REMARK Name = BDB037552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.124 -1.911 -1.698 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.671 -0.656 -1.392 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.841 -0.163 -0.109 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.620 1.019 -0.261 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.813 1.300 -1.560 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.383 -0.939 1.080 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.730 -1.933 0.678 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.197 0.308 -2.223 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.349 -2.691 -0.614 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.569 -3.900 -0.724 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.227 1.861 0.779 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.507 1.509 1.182 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.208 2.315 2.181 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.652 1.788 2.134 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -5.784 1.218 0.729 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -4.412 0.611 0.482 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -1.638 2.828 1.257 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -3.663 2.170 3.547 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -3.300 2.023 4.641 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 0.022 0.008 2.197 0.00 0.00 -0.037 A ATOM 21 C LIG 1 0.911 1.085 2.009 0.00 0.00 +0.007 A ATOM 22 C LIG 1 1.283 1.905 3.077 0.00 0.00 +0.038 A ATOM 23 C LIG 1 0.775 1.653 4.343 0.00 0.00 +0.123 A ATOM 24 F LIG 1 1.137 2.437 5.367 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -0.096 0.596 4.561 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -0.469 -0.226 3.495 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 7 27 ATOM 27 N LIG 1 2.044 -1.322 0.412 0.00 0.00 -0.299 N ATOM 28 H LIG 1 2.101 -0.683 -0.370 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.205 -1.919 0.856 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.230 -2.909 1.576 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.478 -1.309 0.382 0.00 0.00 +0.037 A ATOM 32 C LIG 1 4.587 0.063 0.117 0.00 0.00 +0.025 A ATOM 33 C LIG 1 5.804 0.608 -0.331 0.00 0.00 +0.056 A ATOM 34 C LIG 1 6.913 -0.239 -0.487 0.00 0.00 +0.012 A ATOM 35 C LIG 1 6.809 -1.603 -0.207 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.596 -2.136 0.230 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 5.916 2.089 -0.598 0.00 0.00 +0.417 C ATOM 38 F LIG 1 4.804 2.591 -1.206 0.00 0.00 -0.166 F ATOM 39 F LIG 1 6.078 2.812 0.543 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.961 2.417 -1.407 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 8 41 ATOM 41 C LIG 1 -1.050 0.389 -3.698 0.00 0.00 +0.109 C ATOM 42 C LIG 1 -2.115 -0.115 -4.646 0.00 0.00 +0.029 C ATOM 43 C LIG 1 -1.853 1.356 -4.545 0.00 0.00 +0.029 C ENDBRANCH 8 41 BRANCH 1 45 ATOM 44 C LIG 1 -1.633 -3.288 -3.101 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.277 -2.608 -2.974 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8