REMARK Name = BDB037778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.896 1.937 -0.061 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.675 0.784 0.109 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.170 -0.507 0.095 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.298 -1.367 0.169 0.00 0.00 +0.089 A ATOM 5 N LIG 1 -3.427 -0.648 0.224 0.00 0.00 -0.172 NA ATOM 6 C LIG 1 0.293 -0.780 0.018 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.068 0.453 0.521 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.032 0.642 0.286 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.504 1.776 -0.046 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.281 2.679 -0.383 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.617 -1.210 -1.410 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.450 -2.332 -1.595 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.809 -2.760 -2.875 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.344 -2.067 -3.982 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.687 -2.475 -5.210 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.533 -0.950 -3.833 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.176 -0.518 -2.554 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.058 1.629 0.598 0.00 0.00 +0.114 C ATOM 19 C LIG 1 -5.048 1.798 -0.555 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -6.051 2.904 -0.240 0.00 0.00 +0.162 C ATOM 21 O LIG 1 -6.174 3.156 1.161 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 -6.185 1.957 1.928 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -4.800 1.324 1.913 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.512 0.417 0.262 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.908 1.282 -0.094 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.329 -0.535 0.821 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.903 -1.462 1.500 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.789 -0.390 0.574 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.679 -0.953 1.500 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.067 -0.856 1.310 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.551 -0.183 0.178 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.667 0.364 -0.755 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.289 0.258 -0.561 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.012 -1.446 2.328 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.063 -0.711 3.473 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.297 -1.537 1.885 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.660 -2.706 2.705 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.357 4.251 0.692 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.392 3.253 -0.457 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.409 -2.875 0.177 0.00 0.00 +0.128 C ATOM 41 C LIG 1 -2.360 -3.475 -1.224 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 -1.349 -3.491 1.016 0.00 0.00 -0.274 N ATOM 43 H LIG 1 -0.449 -3.595 0.543 0.00 0.00 +0.158 HD BRANCH 42 44 ATOM 44 C LIG 1 -1.405 -3.521 2.351 0.00 0.00 +0.167 C ATOM 45 N LIG 1 -1.446 -3.543 3.506 0.00 0.00 -0.174 NA ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 9