REMARK Name = BDB004504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.268 0.204 1.895 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.989 0.623 0.601 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.319 -0.155 0.677 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.099 -0.213 -0.627 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.398 0.252 -0.416 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.350 0.325 -1.413 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.959 -0.068 -2.690 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.648 -0.500 -2.944 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.093 0.005 -3.983 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.547 0.674 0.891 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.368 1.118 1.278 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.706 -0.563 -1.911 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.360 0.565 1.601 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.209 0.970 2.742 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.864 -1.524 1.308 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -1.154 -2.491 0.300 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -1.044 -3.915 0.849 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -2.433 -4.517 1.019 0.00 0.00 +0.249 C ATOM 19 F LIG 1 -2.770 -5.200 -0.107 0.00 0.00 -0.206 F ATOM 20 F LIG 1 -2.395 -5.431 2.021 0.00 0.00 -0.206 F ATOM 21 C LIG 1 -3.522 -3.488 1.297 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -2.966 -2.309 2.090 0.00 0.00 +0.029 C ATOM 23 N LIG 1 -0.853 -1.101 2.313 0.00 0.00 -0.298 NA ATOM 24 H LIG 1 -0.090 -1.782 2.404 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 25 ATOM 25 C LIG 1 -1.062 2.115 0.312 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -0.827 2.572 -0.996 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -0.525 1.681 -1.954 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -0.882 3.929 -1.316 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 -0.585 4.463 -2.926 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 -1.173 4.865 -0.328 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -1.407 4.435 0.978 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.351 3.074 1.295 0.00 0.00 +0.007 A ENDBRANCH 2 25 BRANCH 1 34 ATOM 33 O LIG 1 1.791 -1.056 1.582 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 1.246 0.046 1.649 0.00 0.00 +0.231 C ATOM 35 N LIG 1 1.927 1.231 1.488 0.00 0.00 -0.313 N ATOM 36 H LIG 1 1.437 2.114 1.562 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 C LIG 1 3.347 1.261 1.186 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 C LIG 1 3.631 0.932 -0.292 0.00 0.00 +0.103 C BRANCH 38 39 ATOM 39 N LIG 1 5.050 1.080 -0.652 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 5.200 1.175 -2.123 0.00 0.00 +0.112 C ATOM 41 C LIG 1 6.624 0.821 -2.574 0.00 0.00 +0.175 C ATOM 42 O LIG 1 6.971 -0.541 -2.291 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 6.265 -1.079 -1.165 0.00 0.00 +0.175 C ATOM 44 C LIG 1 5.895 -0.015 -0.119 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 34 TORSDOF 5