REMARK Name = BDB052325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.545 4.303 -1.702 0.00 0.00 -0.271 N ATOM 2 N LIG 1 1.579 3.735 -1.062 0.00 0.00 -0.171 NA ATOM 3 C LIG 1 1.513 2.433 -1.393 0.00 0.00 +0.100 A ATOM 4 C LIG 1 0.404 2.195 -2.264 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.192 3.426 -2.437 0.00 0.00 +0.117 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -0.040 1.003 -2.947 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -1.315 0.469 -2.682 0.00 0.00 +0.027 A ATOM 8 C LIG 1 -1.660 -0.689 -3.368 0.00 0.00 +0.139 A ATOM 9 N LIG 1 -2.919 -1.048 -2.983 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -3.417 -1.854 -3.334 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 -3.412 -0.169 -2.039 0.00 0.00 +0.104 A ATOM 12 N LIG 1 -0.916 -1.368 -4.258 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 0.299 -0.812 -4.470 0.00 0.00 +0.114 A ATOM 14 C LIG 1 -2.424 0.786 -1.843 0.00 0.00 +0.043 A ATOM 15 C LIG 1 0.781 0.337 -3.861 0.00 0.00 +0.029 A BRANCH 11 16 ATOM 16 C LIG 1 -4.726 -0.350 -1.466 0.00 0.00 +0.260 C ATOM 17 N LIG 1 -5.084 0.568 -0.507 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -4.416 1.260 -0.204 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -5.464 -1.270 -1.805 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 C LIG 1 -6.357 0.488 0.185 0.00 0.00 +0.120 C BRANCH 20 21 ATOM 21 C LIG 1 -6.366 -0.608 1.268 0.00 0.00 +0.103 C BRANCH 21 22 ATOM 22 N LIG 1 -7.613 -0.627 2.051 0.00 0.00 -0.297 NA ATOM 23 C LIG 1 -8.755 -1.196 1.297 0.00 0.00 +0.112 C ATOM 24 C LIG 1 -9.092 -2.647 1.682 0.00 0.00 +0.175 C ATOM 25 O LIG 1 -9.414 -2.801 3.071 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 -8.746 -1.850 3.911 0.00 0.00 +0.175 C ATOM 27 C LIG 1 -7.414 -1.368 3.318 0.00 0.00 +0.112 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 11 16 ENDBRANCH 4 6 BRANCH 3 28 ATOM 28 C LIG 1 2.502 1.482 -0.879 0.00 0.00 +0.003 A ATOM 29 C LIG 1 2.141 0.179 -0.518 0.00 0.00 +0.012 A ATOM 30 C LIG 1 3.103 -0.720 -0.042 0.00 0.00 +0.024 A ATOM 31 C LIG 1 4.442 -0.333 0.095 0.00 0.00 +0.035 A ATOM 32 C LIG 1 4.803 0.968 -0.257 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.840 1.868 -0.733 0.00 0.00 +0.012 A BRANCH 31 34 ATOM 34 N LIG 1 5.348 -1.304 0.569 0.00 0.00 -0.269 N ATOM 35 H LIG 1 4.947 -2.195 0.816 0.00 0.00 +0.156 HD ATOM 36 C LIG 1 6.682 -1.125 0.910 0.00 0.00 +0.308 C ATOM 37 N LIG 1 7.259 -2.349 1.223 0.00 0.00 -0.269 N ATOM 38 H LIG 1 6.747 -3.166 0.931 0.00 0.00 +0.156 HD ATOM 39 O LIG 1 7.264 -0.049 0.929 0.00 0.00 -0.252 OA BRANCH 37 40 ATOM 40 C LIG 1 8.559 -2.585 1.720 0.00 0.00 +0.035 A ATOM 41 C LIG 1 8.979 -3.920 1.802 0.00 0.00 +0.023 A ATOM 42 C LIG 1 10.249 -4.239 2.292 0.00 0.00 +0.002 A ATOM 43 C LIG 1 11.108 -3.227 2.709 0.00 0.00 +0.000 A ATOM 44 C LIG 1 10.696 -1.898 2.638 0.00 0.00 +0.002 A ATOM 45 C LIG 1 9.426 -1.579 2.147 0.00 0.00 +0.023 A ENDBRANCH 37 40 ENDBRANCH 31 34 ENDBRANCH 3 28 BRANCH 1 47 ATOM 46 C LIG 1 1.181 6.535 -2.527 0.00 0.00 +0.029 C ATOM 47 C LIG 1 0.318 5.730 -1.572 0.00 0.00 +0.140 C ENDBRANCH 1 47 TORSDOF 9