REMARK Name = BDB043435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.437 -0.476 -0.003 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.563 -0.490 1.169 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.822 -0.961 0.850 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.002 -1.244 -0.107 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.288 -0.077 2.295 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.963 -0.993 1.778 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 -2.768 -2.031 2.911 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.123 -3.488 2.533 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.074 -4.367 3.803 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.874 -5.859 3.529 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.391 -6.257 2.157 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.660 -5.504 1.048 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.236 -4.084 1.438 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.356 0.405 2.357 0.00 0.00 +0.213 C BRANCH 14 15 ATOM 15 C LIG 1 -3.414 1.545 1.321 0.00 0.00 +0.349 C ATOM 16 F LIG 1 -3.844 2.689 1.940 0.00 0.00 -0.192 F ATOM 17 F LIG 1 -2.158 1.848 0.870 0.00 0.00 -0.192 F BRANCH 15 18 ATOM 18 C LIG 1 -4.347 1.232 0.133 0.00 0.00 +0.285 C ATOM 19 N LIG 1 -4.156 2.064 -0.959 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -3.523 2.852 -0.855 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.206 0.352 0.141 0.00 0.00 -0.269 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.982 1.984 -2.151 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -6.354 2.660 -1.960 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 -7.145 2.719 -3.202 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 -8.294 3.645 -3.065 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -9.444 3.098 -2.201 0.00 0.00 +0.175 C ATOM 27 O LIG 1 -9.911 1.837 -2.696 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -8.842 0.885 -2.747 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -7.677 1.397 -3.612 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 18 ENDBRANCH 14 15 BRANCH 14 30 ATOM 30 O LIG 1 -2.504 0.757 3.468 0.00 0.00 -0.383 OA ATOM 31 H LIG 1 -1.571 0.666 3.165 0.00 0.00 +0.210 HD ENDBRANCH 14 30 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 N LIG 1 1.569 0.379 0.346 0.00 0.00 -0.302 N ATOM 33 H LIG 1 1.981 0.131 1.245 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 2.440 0.807 -0.625 0.00 0.00 +0.233 C ATOM 35 O LIG 1 2.171 0.789 -1.827 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 3.778 1.341 -0.104 0.00 0.00 +0.167 C BRANCH 36 37 ATOM 37 N LIG 1 4.814 1.037 -1.142 0.00 0.00 -0.168 NA ATOM 38 H LIG 1 4.370 1.081 -2.066 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 S LIG 1 5.535 -0.466 -0.985 0.00 0.00 +0.098 S ATOM 40 O LIG 1 5.868 -0.686 0.404 0.00 0.00 -0.141 OA ATOM 41 O LIG 1 4.752 -1.401 -1.750 0.00 0.00 -0.141 OA BRANCH 39 42 ATOM 42 N LIG 1 6.954 -0.150 -1.814 0.00 0.00 -0.162 NA ATOM 43 C LIG 1 7.873 0.867 -1.221 0.00 0.00 +0.138 C ATOM 44 C LIG 1 8.015 2.074 -2.153 0.00 0.00 +0.177 C ATOM 45 O LIG 1 8.542 1.737 -3.446 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 8.213 0.404 -3.865 0.00 0.00 +0.177 C ATOM 47 C LIG 1 6.881 -0.093 -3.297 0.00 0.00 +0.138 C ENDBRANCH 39 42 ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 3.667 2.859 0.098 0.00 0.00 +0.065 C BRANCH 48 49 ATOM 49 C LIG 1 4.953 3.498 0.580 0.00 0.00 -0.045 A ATOM 50 C LIG 1 5.505 3.157 1.822 0.00 0.00 +0.004 A ATOM 51 C LIG 1 6.700 3.739 2.250 0.00 0.00 +0.000 A ATOM 52 C LIG 1 7.350 4.672 1.446 0.00 0.00 +0.000 A ATOM 53 C LIG 1 6.807 5.026 0.212 0.00 0.00 +0.000 A ATOM 54 C LIG 1 5.614 4.443 -0.218 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 34 36 ENDBRANCH 1 32 BRANCH 1 55 ATOM 55 C LIG 1 0.864 -1.901 -0.401 0.00 0.00 +0.087 C BRANCH 55 59 ATOM 56 C LIG 1 3.538 -2.674 1.908 0.00 0.00 +0.156 A ATOM 57 S LIG 1 2.936 -4.267 2.099 0.00 0.00 -0.061 S ATOM 58 C LIG 1 1.661 -3.907 1.012 0.00 0.00 +0.071 A ATOM 59 C LIG 1 1.750 -2.594 0.595 0.00 0.00 +0.053 A ATOM 60 N LIG 1 2.825 -1.899 1.130 0.00 0.00 -0.230 NA BRANCH 56 61 ATOM 61 N LIG 1 4.685 -2.274 2.486 0.00 0.00 -0.338 N ATOM 62 H LIG 1 5.172 -1.556 1.938 0.00 0.00 +0.144 HD ATOM 63 H LIG 1 5.325 -3.018 2.735 0.00 0.00 +0.144 HD ENDBRANCH 56 61 ENDBRANCH 55 59 ENDBRANCH 1 55 TORSDOF 21