REMARK Name = BDB042002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.998 -1.095 0.588 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -0.791 0.163 -0.256 0.00 0.00 +0.088 C ATOM 3 N LIG 1 -0.725 1.388 0.576 0.00 0.00 -0.290 N ATOM 4 C LIG 1 0.201 2.366 0.168 0.00 0.00 +0.247 C ATOM 5 O LIG 1 -0.068 3.546 -0.028 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -2.062 1.840 1.023 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -2.052 3.027 1.991 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.990 2.088 -0.193 0.00 0.00 +0.107 C ATOM 9 N LIG 1 -3.170 0.896 -1.069 0.00 0.00 -0.288 NA ATOM 10 C LIG 1 -1.833 0.345 -1.406 0.00 0.00 +0.107 C ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.619 1.945 0.011 0.00 0.00 +0.040 A ATOM 12 C LIG 1 2.196 1.029 0.909 0.00 0.00 +0.019 A ATOM 13 C LIG 1 3.526 0.686 0.726 0.00 0.00 -0.014 A ATOM 14 C LIG 1 4.378 -0.262 1.500 0.00 0.00 +0.144 C ATOM 15 N LIG 1 5.678 -0.115 0.863 0.00 0.00 -0.282 N ATOM 16 C LIG 1 5.615 0.686 -0.271 0.00 0.00 +0.251 C ATOM 17 O LIG 1 6.486 0.879 -1.094 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 4.262 1.245 -0.319 0.00 0.00 +0.077 A ATOM 19 C LIG 1 3.712 2.156 -1.195 0.00 0.00 +0.137 A ATOM 20 F LIG 1 4.426 2.695 -2.190 0.00 0.00 -0.205 F ATOM 21 C LIG 1 2.379 2.519 -1.026 0.00 0.00 +0.052 A BRANCH 15 22 ATOM 22 C LIG 1 6.768 -1.044 1.148 0.00 0.00 +0.163 C ATOM 23 C LIG 1 6.689 -2.280 0.239 0.00 0.00 +0.240 C ATOM 24 O LIG 1 5.630 -2.741 -0.186 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 7.876 -2.938 0.012 0.00 0.00 -0.255 N ATOM 26 H LIG 1 7.819 -3.772 -0.556 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 9.106 -2.669 0.560 0.00 0.00 +0.219 C ATOM 28 O LIG 1 10.052 -3.433 0.391 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 9.202 -1.452 1.450 0.00 0.00 +0.098 C ATOM 30 C LIG 1 8.157 -0.411 1.078 0.00 0.00 +0.041 C ENDBRANCH 15 22 ENDBRANCH 4 11 BRANCH 9 31 ATOM 31 C LIG 1 -4.136 -0.096 -0.520 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -4.274 -1.365 -1.373 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -4.484 -1.301 -2.762 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -4.619 -2.466 -3.518 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.554 -3.712 -2.898 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.356 -3.795 -1.522 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.221 -2.630 -0.763 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -5.533 0.491 -0.265 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -6.223 0.167 0.916 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -7.500 0.678 1.160 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.107 1.514 0.226 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.442 1.839 -0.954 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.166 1.329 -1.200 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 9 31 TORSDOF 5