REMARK Name = BDB019248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.886 0.949 -1.615 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.576 1.451 -1.670 0.00 0.00 +0.044 A ATOM 3 C LIG 1 3.628 0.952 -0.767 0.00 0.00 +0.090 A ATOM 4 N LIG 1 2.302 1.282 -0.628 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 1.853 0.539 0.360 0.00 0.00 +0.116 A ATOM 6 C LIG 1 0.475 0.532 0.944 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -0.626 0.600 -0.127 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.809 -0.105 0.568 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -2.916 -0.488 -0.390 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.085 0.193 -0.039 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.261 0.061 -0.746 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.245 -0.796 -1.847 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.081 -1.498 -2.211 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -6.680 -1.006 -2.775 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -3.876 0.958 1.100 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -4.578 1.497 1.586 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -2.901 -1.347 -1.477 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -1.151 -1.275 1.225 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -2.580 0.807 1.587 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -2.169 1.262 2.643 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 0.132 -0.748 1.769 0.00 0.00 +0.071 C ATOM 22 C LIG 1 1.224 -1.831 1.751 0.00 0.00 +0.041 C ATOM 23 C LIG 1 2.616 -1.232 1.902 0.00 0.00 +0.125 C ATOM 24 N LIG 1 2.848 -0.266 0.852 0.00 0.00 -0.327 N ATOM 25 C LIG 1 4.001 -0.023 0.157 0.00 0.00 +0.069 A ATOM 26 C LIG 1 5.298 -0.539 0.234 0.00 0.00 +0.029 A ATOM 27 C LIG 1 6.236 -0.031 -0.674 0.00 0.00 +0.017 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -0.918 1.944 -0.779 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.953 3.160 -0.085 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.737 3.181 1.237 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.236 4.362 -0.740 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.291 5.845 0.136 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.492 4.373 -2.109 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.465 3.177 -2.821 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.181 1.977 -2.163 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 6.650 2.328 -3.437 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 6.871 1.491 -2.581 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 8.097 0.957 -2.434 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.628 1.407 -3.124 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 18 40 ATOM 40 C LIG 1 -1.989 -1.974 2.215 0.00 0.00 +0.095 C BRANCH 40 41 ATOM 41 C LIG 1 -1.769 -3.483 2.150 0.00 0.00 +0.128 C BRANCH 41 42 ATOM 42 C LIG 1 -2.674 -4.190 3.130 0.00 0.00 +0.391 C ATOM 43 F LIG 1 -2.425 -3.796 4.396 0.00 0.00 -0.171 F ATOM 44 F LIG 1 -3.975 -3.950 2.866 0.00 0.00 -0.171 F ATOM 45 F LIG 1 -2.483 -5.527 3.072 0.00 0.00 -0.171 F ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 18 40 TORSDOF 6