REMARK Name = BDB035544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.118 -2.253 0.593 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.812 -1.960 0.672 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.403 -0.714 0.347 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.306 0.269 -0.050 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.683 0.004 -0.115 0.00 0.00 -0.027 A ATOM 6 C LIG 1 -4.061 -1.306 0.225 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.021 -0.464 0.432 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.655 0.699 0.098 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.252 1.749 -0.367 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.072 0.462 0.407 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.143 1.326 0.265 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.413 0.866 0.640 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.550 -0.446 1.162 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.452 -1.318 1.288 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.207 -0.832 0.904 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.868 -1.500 0.933 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.608 -2.716 1.825 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.169 -3.654 0.943 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.893 -2.912 2.966 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.893 -3.053 2.123 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.611 1.791 0.548 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.768 1.108 -0.037 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.516 0.779 -0.970 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.981 1.938 -0.014 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.184 0.973 -0.246 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.898 1.694 0.919 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.502 2.090 1.444 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.937 3.153 -0.922 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.782 1.089 -0.561 0.00 0.00 +0.057 C ATOM 30 C LIG 1 -5.947 1.351 0.487 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -5.192 2.583 0.892 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -4.397 2.586 2.165 0.00 0.00 +0.169 C ATOM 33 O LIG 1 -4.990 3.866 2.535 0.00 0.00 -0.379 OA ATOM 34 C LIG 1 -5.906 3.791 1.402 0.00 0.00 +0.169 C ATOM 35 C LIG 1 -4.466 2.631 -0.423 0.00 0.00 +0.030 C BRANCH 29 36 ATOM 36 C LIG 1 -5.335 0.700 -1.987 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -4.758 0.938 -3.204 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -3.511 1.599 -3.480 0.00 0.00 +0.151 C ATOM 39 C LIG 1 -5.589 0.383 -4.127 0.00 0.00 +0.224 A ATOM 40 N LIG 1 -6.604 -0.186 -3.519 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -6.444 0.012 -2.168 0.00 0.00 -0.134 NA ENDBRANCH 29 36 ENDBRANCH 5 29 BRANCH 1 42 ATOM 42 N LIG 1 -3.457 -3.559 0.931 0.00 0.00 -0.325 N ATOM 43 H LIG 1 -2.565 -4.011 1.147 0.00 0.00 +0.148 HD BRANCH 42 45 ATOM 44 C LIG 1 -3.434 -4.671 -1.282 0.00 0.00 +0.029 C ATOM 45 C LIG 1 -4.258 -4.324 -0.039 0.00 0.00 +0.082 C BRANCH 45 46 ATOM 46 C LIG 1 -4.850 -5.573 0.640 0.00 0.00 +0.140 C BRANCH 46 47 ATOM 47 C LIG 1 -3.828 -6.543 1.052 0.00 0.00 +0.064 C ATOM 48 N LIG 1 -3.017 -7.312 1.361 0.00 0.00 -0.197 NA ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 11