REMARK Name = BDB031953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.259 -1.872 0.501 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -0.323 -1.042 0.445 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.431 -1.925 -0.219 0.00 0.00 +0.247 C ATOM 4 O LIG 1 2.130 -2.932 -0.269 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.846 -0.693 -0.942 0.00 0.00 +0.072 A ATOM 6 C LIG 1 0.953 0.328 -1.264 0.00 0.00 +0.135 A ATOM 7 F LIG 1 -0.347 0.242 -0.944 0.00 0.00 -0.205 F ATOM 8 C LIG 1 1.381 1.460 -1.954 0.00 0.00 +0.039 A ATOM 9 C LIG 1 2.719 1.584 -2.329 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.643 0.578 -2.010 0.00 0.00 -0.041 A ATOM 11 C LIG 1 3.189 -0.568 -1.333 0.00 0.00 +0.020 A BRANCH 10 12 ATOM 12 C LIG 1 5.087 0.706 -2.445 0.00 0.00 +0.093 C BRANCH 12 13 ATOM 13 C LIG 1 6.092 0.368 -1.351 0.00 0.00 +0.074 A ATOM 14 C LIG 1 6.351 1.332 -0.250 0.00 0.00 +0.011 A ATOM 15 C LIG 1 7.267 0.948 0.728 0.00 0.00 +0.050 A ATOM 16 C LIG 1 7.565 1.797 1.801 0.00 0.00 +0.014 A ATOM 17 C LIG 1 6.941 3.040 1.894 0.00 0.00 +0.001 A ATOM 18 C LIG 1 6.026 3.432 0.918 0.00 0.00 +0.001 A ATOM 19 C LIG 1 7.925 -0.364 0.621 0.00 0.00 +0.272 A ATOM 20 O LIG 1 8.738 -0.742 1.458 0.00 0.00 -0.266 OA ATOM 21 N LIG 1 7.579 -1.127 -0.467 0.00 0.00 -0.242 N ATOM 22 H LIG 1 8.016 -2.040 -0.553 0.00 0.00 +0.192 HD ATOM 23 C LIG 1 5.730 2.583 -0.153 0.00 0.00 +0.010 A ATOM 24 N LIG 1 6.686 -0.787 -1.433 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.281 -3.055 1.138 0.00 0.00 +0.123 C BRANCH 25 26 ATOM 26 C LIG 1 -1.469 -2.771 2.068 0.00 0.00 +0.126 C BRANCH 26 29 ATOM 27 C LIG 1 -4.559 -3.535 1.864 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -3.703 -2.832 0.807 0.00 0.00 +0.108 C ATOM 29 N LIG 1 -2.600 -2.084 1.407 0.00 0.00 -0.297 N ATOM 30 C LIG 1 -2.831 -0.695 1.349 0.00 0.00 +0.147 C ATOM 31 S LIG 1 -1.905 0.438 2.165 0.00 0.00 -0.018 S ATOM 32 N LIG 1 -3.970 -0.482 0.575 0.00 0.00 -0.220 N ATOM 33 C LIG 1 -4.531 -1.693 0.208 0.00 0.00 +0.249 C ATOM 34 O LIG 1 -5.528 -1.879 -0.483 0.00 0.00 -0.273 OA ATOM 35 C LIG 1 -3.270 -3.789 -0.299 0.00 0.00 +0.041 C BRANCH 32 36 ATOM 36 C LIG 1 -4.517 0.763 0.141 0.00 0.00 +0.044 A ATOM 37 C LIG 1 -5.908 0.933 0.036 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -6.485 2.144 -0.404 0.00 0.00 +0.074 A ATOM 39 C LIG 1 -5.642 3.207 -0.760 0.00 0.00 +0.064 A ATOM 40 C LIG 1 -4.255 3.045 -0.677 0.00 0.00 +0.021 A ATOM 41 C LIG 1 -3.703 1.837 -0.236 0.00 0.00 +0.025 A BRANCH 38 42 ATOM 42 C LIG 1 -7.986 2.284 -0.485 0.00 0.00 +0.419 C ATOM 43 F LIG 1 -8.417 2.530 -1.750 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -8.657 1.174 -0.072 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -8.453 3.302 0.287 0.00 0.00 -0.166 F ENDBRANCH 38 42 BRANCH 39 46 ATOM 46 C LIG 1 -6.161 4.465 -1.222 0.00 0.00 +0.100 C ATOM 47 N LIG 1 -6.568 5.484 -1.597 0.00 0.00 -0.191 NA ENDBRANCH 39 46 ENDBRANCH 32 36 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9