REMARK Name = BDB043503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.342 0.013 0.002 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.480 0.407 0.668 0.00 0.00 -0.304 N ATOM 3 H LIG 1 1.731 -0.033 1.550 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.097 0.626 -0.970 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.234 1.587 0.252 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 3.679 1.337 0.680 0.00 0.00 +0.231 C ATOM 7 O LIG 1 3.950 0.968 1.830 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 4.730 1.482 -0.406 0.00 0.00 +0.381 C ATOM 9 F LIG 1 5.947 1.837 0.126 0.00 0.00 -0.187 F ATOM 10 F LIG 1 4.426 2.513 -1.256 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 4.866 0.167 -1.194 0.00 0.00 +0.290 C ATOM 12 N LIG 1 6.104 -0.015 -1.788 0.00 0.00 -0.309 N ATOM 13 H LIG 1 6.848 0.645 -1.581 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.953 -0.648 -1.320 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 6.435 -1.213 -2.534 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 6.669 -2.470 -1.670 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 7.933 -2.460 -0.901 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 7.891 -1.511 0.237 0.00 0.00 +0.112 C ATOM 19 C LIG 1 8.826 -1.924 1.385 0.00 0.00 +0.175 C ATOM 20 O LIG 1 8.456 -3.177 1.974 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 7.845 -4.076 1.040 0.00 0.00 +0.175 C ATOM 22 C LIG 1 8.275 -3.818 -0.412 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 1.663 2.846 0.922 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 2.264 4.177 0.417 0.00 0.00 -0.009 C ATOM 25 C LIG 1 1.917 4.490 -1.049 0.00 0.00 +0.003 C ATOM 26 C LIG 1 0.453 4.877 -1.251 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.048 6.034 -0.343 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.364 5.744 1.121 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.828 5.351 1.315 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.293 -1.291 0.518 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 N LIG 1 -1.681 -1.317 0.060 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -1.827 -1.161 -0.938 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -2.702 -0.824 0.845 0.00 0.00 +0.240 C ATOM 34 O LIG 1 -2.558 -0.560 2.037 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.041 -0.655 0.128 0.00 0.00 +0.233 C BRANCH 35 36 ATOM 36 C LIG 1 -5.077 -1.629 0.664 0.00 0.00 +0.191 C ATOM 37 O LIG 1 -5.217 -2.747 0.153 0.00 0.00 -0.290 OA BRANCH 36 38 ATOM 38 C LIG 1 -5.966 -1.233 1.798 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -5.738 -0.099 2.587 0.00 0.00 +0.011 A ATOM 40 C LIG 1 -6.616 0.220 3.628 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.723 -0.587 3.887 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.955 -1.718 3.110 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -7.079 -2.042 2.072 0.00 0.00 +0.011 A ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 44 ATOM 44 N LIG 1 -3.870 -0.941 -1.337 0.00 0.00 -0.160 NA ATOM 45 H LIG 1 -4.032 -1.927 -1.557 0.00 0.00 +0.150 HD BRANCH 44 46 ATOM 46 S LIG 1 -4.660 0.091 -2.377 0.00 0.00 +0.098 S ATOM 47 O LIG 1 -4.353 1.436 -1.957 0.00 0.00 -0.141 OA ATOM 48 O LIG 1 -4.425 -0.375 -3.719 0.00 0.00 -0.141 OA BRANCH 46 49 ATOM 49 N LIG 1 -6.250 -0.254 -1.961 0.00 0.00 -0.162 NA ATOM 50 C LIG 1 -7.227 0.878 -2.094 0.00 0.00 +0.138 C ATOM 51 C LIG 1 -8.372 0.536 -3.052 0.00 0.00 +0.177 C ATOM 52 O LIG 1 -9.104 -0.632 -2.661 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 -8.277 -1.660 -2.095 0.00 0.00 +0.177 C ATOM 54 C LIG 1 -6.803 -1.541 -2.494 0.00 0.00 +0.138 C ENDBRANCH 46 49 ENDBRANCH 44 46 ENDBRANCH 35 44 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 55 ATOM 55 C LIG 1 0.510 -2.482 -0.027 0.00 0.00 +0.058 C BRANCH 55 57 ATOM 56 C LIG 1 0.847 -4.627 1.244 0.00 0.00 +0.004 C ATOM 57 C LIG 1 0.056 -3.798 0.551 0.00 0.00 -0.032 C ENDBRANCH 55 57 ENDBRANCH 30 55 ENDBRANCH 1 30 TORSDOF 19