REMARK Name = BDB043481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.063 -1.532 2.972 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.354 -2.096 1.742 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -0.379 -1.972 1.048 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.925 -1.323 3.825 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.730 -2.094 1.228 0.00 0.00 +0.149 C BRANCH 5 6 ATOM 6 C LIG 1 2.016 -3.339 0.352 0.00 0.00 +0.017 C ATOM 7 C LIG 1 1.359 -4.621 0.914 0.00 0.00 +0.006 C ATOM 8 C LIG 1 1.990 -5.924 0.412 0.00 0.00 +0.000 C ATOM 9 C LIG 1 2.715 -5.744 -0.914 0.00 0.00 +0.000 C ATOM 10 C LIG 1 3.832 -4.707 -0.803 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.526 -3.577 0.187 0.00 0.00 +0.006 C ENDBRANCH 5 6 BRANCH 5 12 ATOM 12 C LIG 1 1.810 -0.813 0.384 0.00 0.00 +0.231 C ATOM 13 O LIG 1 0.858 -0.479 -0.338 0.00 0.00 -0.289 OA BRANCH 12 14 ATOM 14 C LIG 1 3.084 0.011 0.498 0.00 0.00 +0.381 C ATOM 15 F LIG 1 2.847 1.187 1.169 0.00 0.00 -0.187 F ATOM 16 F LIG 1 4.035 -0.629 1.251 0.00 0.00 -0.187 F BRANCH 14 17 ATOM 17 C LIG 1 3.643 0.297 -0.908 0.00 0.00 +0.290 C ATOM 18 N LIG 1 3.880 1.636 -1.182 0.00 0.00 -0.309 N ATOM 19 H LIG 1 3.941 2.265 -0.385 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 3.881 -0.595 -1.725 0.00 0.00 -0.269 OA BRANCH 18 21 ATOM 21 C LIG 1 4.569 2.046 -2.393 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 C LIG 1 6.101 1.952 -2.248 0.00 0.00 +0.103 C BRANCH 22 23 ATOM 23 N LIG 1 6.633 2.746 -1.117 0.00 0.00 -0.297 NA ATOM 24 C LIG 1 6.595 4.206 -1.366 0.00 0.00 +0.112 C ATOM 25 C LIG 1 7.622 4.695 -2.403 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.953 4.313 -2.040 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.056 2.897 -1.858 0.00 0.00 +0.175 C ATOM 28 C LIG 1 8.040 2.375 -0.826 0.00 0.00 +0.112 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 5 12 ENDBRANCH 2 5 BRANCH 1 29 ATOM 29 C LIG 1 -1.443 -1.353 3.258 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 N LIG 1 -2.187 -1.006 2.029 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -3.187 -1.177 2.108 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -1.944 0.230 1.444 0.00 0.00 +0.233 C ATOM 33 O LIG 1 -1.025 0.970 1.794 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.959 0.648 0.367 0.00 0.00 +0.167 C BRANCH 34 35 ATOM 35 N LIG 1 -3.635 1.866 0.905 0.00 0.00 -0.168 NA ATOM 36 H LIG 1 -2.959 2.474 1.385 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 -4.947 1.587 1.893 0.00 0.00 +0.098 S ATOM 38 O LIG 1 -4.679 0.398 2.670 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 -5.305 2.846 2.503 0.00 0.00 -0.141 OA BRANCH 37 40 ATOM 40 N LIG 1 -6.111 1.191 0.742 0.00 0.00 -0.162 NA ATOM 41 C LIG 1 -6.415 2.267 -0.262 0.00 0.00 +0.138 C ATOM 42 C LIG 1 -7.721 2.990 0.085 0.00 0.00 +0.177 C ATOM 43 O LIG 1 -8.864 2.122 0.065 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -8.546 0.758 0.380 0.00 0.00 +0.177 C ATOM 45 C LIG 1 -7.364 0.627 1.347 0.00 0.00 +0.138 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -2.222 0.978 -0.941 0.00 0.00 +0.065 C BRANCH 46 47 ATOM 47 C LIG 1 -3.160 1.285 -2.090 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -3.277 2.594 -2.578 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -4.140 2.878 -3.639 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -4.887 1.859 -4.227 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.778 0.553 -3.749 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.922 0.268 -2.686 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 53 ATOM 53 C LIG 1 -1.952 -2.676 3.867 0.00 0.00 +0.058 C BRANCH 53 55 ATOM 54 C LIG 1 -3.553 -2.768 5.801 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -3.315 -2.554 4.500 0.00 0.00 -0.032 C ENDBRANCH 53 55 ENDBRANCH 29 53 ENDBRANCH 1 29 TORSDOF 18