REMARK Name = BDB040276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.889 -1.211 -0.343 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.185 -0.003 -0.404 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.552 1.151 -0.271 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.215 -0.338 -0.692 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.295 0.514 -0.831 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.549 -0.053 -1.095 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.665 -1.460 -1.222 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.554 -2.313 -1.080 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.326 -1.718 -0.810 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.015 -2.347 -0.605 0.00 0.00 +0.150 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.241 -2.840 0.149 0.00 0.00 +0.029 A ATOM 12 C LIG 1 5.022 -1.707 0.397 0.00 0.00 +0.027 A ATOM 13 C LIG 1 4.483 -0.407 0.473 0.00 0.00 -0.037 A ATOM 14 C LIG 1 3.098 -0.282 0.232 0.00 0.00 +0.027 A ATOM 15 C LIG 1 2.277 -1.373 -0.073 0.00 0.00 +0.039 A ATOM 16 C LIG 1 2.876 -2.642 -0.111 0.00 0.00 +0.046 A BRANCH 13 17 ATOM 17 C LIG 1 5.407 0.897 0.776 0.00 0.00 +0.003 C ATOM 18 C LIG 1 6.561 0.682 1.823 0.00 0.00 +0.012 C ATOM 19 C LIG 1 6.162 1.996 2.512 0.00 0.00 +0.002 C ATOM 20 C LIG 1 4.795 1.905 1.820 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 5.837 1.464 -0.599 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 6.589 2.748 -0.592 0.00 0.00 +0.134 A ATOM 23 N LIG 1 6.074 3.970 -0.941 0.00 0.00 -0.320 N ATOM 24 C LIG 1 4.741 4.270 -1.389 0.00 0.00 +0.151 C ATOM 25 C LIG 1 7.090 4.864 -0.803 0.00 0.00 +0.224 A ATOM 26 N LIG 1 8.174 4.238 -0.410 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 7.863 2.905 -0.290 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 13 17 BRANCH 11 28 ATOM 28 N LIG 1 4.759 -4.130 0.013 0.00 0.00 -0.341 N ATOM 29 H LIG 1 4.061 -4.847 0.194 0.00 0.00 +0.146 HD BRANCH 28 31 ATOM 30 C LIG 1 7.104 -4.316 -0.661 0.00 0.00 +0.027 C ATOM 31 C LIG 1 6.101 -4.486 0.480 0.00 0.00 +0.064 C ATOM 32 C LIG 1 6.095 -5.944 0.947 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 15 BRANCH 8 33 ATOM 33 C LIG 1 -2.685 -3.807 -1.199 0.00 0.00 +0.418 C ATOM 34 F LIG 1 -1.827 -4.324 -2.123 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -3.925 -4.230 -1.561 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -2.392 -4.442 -0.031 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 -4.772 0.830 -1.260 0.00 0.00 +0.120 C BRANCH 37 38 ATOM 38 N LIG 1 -5.866 0.452 -0.352 0.00 0.00 -0.293 NA ATOM 39 C LIG 1 -7.161 1.068 -0.771 0.00 0.00 +0.074 C ATOM 40 C LIG 1 -7.212 2.595 -0.445 0.00 0.00 +0.103 C ATOM 41 N LIG 1 -6.986 2.879 0.982 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 -7.031 4.314 1.248 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -5.696 2.306 1.406 0.00 0.00 +0.099 C ATOM 44 C LIG 1 -5.572 0.804 1.058 0.00 0.00 +0.100 C BRANCH 39 45 ATOM 45 C LIG 1 -8.367 0.269 -0.172 0.00 0.00 +0.001 C ATOM 46 C LIG 1 -9.720 0.807 -0.658 0.00 0.00 +0.009 C ATOM 47 C LIG 1 -8.283 -1.224 -0.527 0.00 0.00 +0.009 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10