REMARK Name = BDB023466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.672 0.088 1.572 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.601 0.954 1.265 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.384 0.402 0.907 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.845 1.081 0.492 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.782 0.104 0.192 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.242 -1.246 0.384 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.973 2.288 0.443 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.159 -0.965 0.856 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.183 -1.825 1.184 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.004 -3.149 1.139 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.432 -1.310 1.536 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.272 -2.075 -0.913 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.364 -1.833 -1.964 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.420 -2.567 -3.153 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.404 -3.536 -3.321 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.494 -4.419 -4.794 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.316 -3.795 -2.305 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.244 -3.075 -1.108 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.058 0.646 1.938 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.475 1.430 0.708 0.00 0.00 +0.095 A ATOM 21 N LIG 1 4.349 2.808 0.648 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 4.777 3.157 -0.543 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.184 2.071 -1.260 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.688 2.085 -2.607 0.00 0.00 +0.150 C ATOM 25 C LIG 1 5.016 0.963 -0.479 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.325 2.006 3.736 0.00 0.00 +0.007 C ATOM 27 C LIG 1 3.978 1.489 3.232 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.968 -0.437 2.170 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.857 -0.041 2.130 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.904 -1.977 1.426 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.676 -1.319 2.415 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -1.937 -0.403 3.382 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -2.653 -0.429 4.629 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -3.612 -1.488 4.566 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -3.227 -2.345 3.382 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -3.070 0.377 -0.466 0.00 0.00 +0.135 C BRANCH 36 37 ATOM 37 C LIG 1 -2.950 0.535 -1.982 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -3.706 -0.295 -2.829 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -3.611 -0.183 -4.219 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -2.770 0.776 -4.789 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -2.031 1.623 -3.961 0.00 0.00 +0.019 A ATOM 42 C LIG 1 -2.121 1.505 -2.570 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 C LIG 1 -2.678 0.901 -6.214 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -2.600 1.013 -7.366 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 BRANCH 36 45 ATOM 45 C LIG 1 -3.830 1.578 0.154 0.00 0.00 +0.183 C BRANCH 45 46 ATOM 46 O LIG 1 -5.244 1.419 -0.025 0.00 0.00 -0.393 OA ATOM 47 H LIG 1 -5.650 2.264 0.248 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 36 45 ENDBRANCH 5 36 TORSDOF 12