REMARK Name = BDB064313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.170 0.633 -1.277 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.464 -0.542 -0.487 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -2.002 -0.176 -0.405 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.849 1.389 -0.269 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.830 1.736 -1.277 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.345 2.598 -1.003 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.048 -1.937 -0.927 0.00 0.00 -0.003 A ATOM 8 C LIG 1 0.192 -2.924 0.041 0.00 0.00 +0.162 A ATOM 9 F LIG 1 0.059 -2.631 1.343 0.00 0.00 -0.202 F ATOM 10 C LIG 1 0.605 -4.205 -0.318 0.00 0.00 +0.159 A ATOM 11 F LIG 1 0.842 -5.125 0.628 0.00 0.00 -0.202 F ATOM 12 C LIG 1 0.790 -4.541 -1.652 0.00 0.00 +0.041 A ATOM 13 C LIG 1 0.557 -3.581 -2.633 0.00 0.00 +0.003 A ATOM 14 C LIG 1 0.143 -2.292 -2.274 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.712 -0.696 0.878 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -4.039 -1.165 0.895 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -4.780 -1.193 -0.220 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.671 -1.602 2.061 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.991 -1.565 3.267 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.762 -2.098 4.707 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.692 -1.081 3.311 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.068 -0.644 2.135 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.490 0.177 -0.662 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.301 -0.711 -1.121 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.483 1.118 -0.611 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.561 2.237 -0.107 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.600 -0.901 -0.267 0.00 0.00 +0.142 A ATOM 28 C LIG 1 3.792 0.249 -0.122 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.296 1.370 0.537 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.597 1.356 1.048 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.402 0.221 0.902 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.902 -0.909 0.242 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.721 -3.183 -0.963 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.006 -1.952 -0.929 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.776 0.261 1.461 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.283 1.200 2.044 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.453 -0.884 1.262 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.325 -0.712 1.678 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.730 -0.507 -1.766 0.00 0.00 +0.091 C BRANCH 39 40 ATOM 40 N LIG 1 -2.919 -1.931 -2.071 0.00 0.00 -0.329 NA ATOM 41 H LIG 1 -3.429 -2.011 -2.951 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -3.541 -2.337 -1.370 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 43 ATOM 43 C LIG 1 -3.144 2.203 -0.478 0.00 0.00 +0.025 C BRANCH 43 44 ATOM 44 C LIG 1 -3.220 3.611 0.184 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -3.230 3.487 1.719 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.547 4.266 -0.252 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -2.066 4.530 -0.239 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 4 43 TORSDOF 11