REMARK Name = BDB005774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.390 0.431 -0.266 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.148 0.364 0.341 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.530 1.540 0.056 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.305 2.182 -0.856 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.071 3.388 -1.442 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.302 3.873 -1.051 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.130 3.274 -0.155 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.756 2.104 0.429 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.458 1.477 -1.055 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.806 5.138 -1.612 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -2.994 5.605 -1.207 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.611 5.182 -0.534 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.205 6.752 -1.865 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.185 7.472 -1.759 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.128 6.985 -2.685 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.223 5.890 -2.486 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.684 1.563 1.406 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.932 1.052 1.024 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.795 0.539 1.987 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.311 -0.122 1.533 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.394 0.560 3.313 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.206 1.060 3.729 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.392 1.564 2.770 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 26 ATOM 24 C LIG 1 4.493 -0.814 0.975 0.00 0.00 +0.137 C ATOM 25 C LIG 1 2.978 -0.657 1.219 0.00 0.00 +0.140 C ATOM 26 N LIG 1 2.341 -0.532 -0.118 0.00 0.00 -0.293 N ATOM 27 C LIG 1 3.430 -0.530 -1.131 0.00 0.00 +0.109 C ATOM 28 C LIG 1 4.549 -1.328 -0.455 0.00 0.00 +0.058 C BRANCH 27 29 ATOM 29 C LIG 1 2.996 -1.168 -2.447 0.00 0.00 +0.235 C ATOM 30 F LIG 1 4.074 -1.293 -3.271 0.00 0.00 -0.247 F ENDBRANCH 27 29 BRANCH 24 31 ATOM 31 O LIG 1 5.126 0.467 1.064 0.00 0.00 -0.375 OA BRANCH 31 33 ATOM 32 C LIG 1 7.478 -0.197 0.909 0.00 0.00 +0.034 C ATOM 33 C LIG 1 6.386 0.462 1.732 0.00 0.00 +0.157 C ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 1 26 BRANCH 2 34 ATOM 34 C LIG 1 -0.389 -0.800 1.025 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -1.410 -1.602 0.194 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -2.143 -2.611 1.101 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.573 -3.894 0.388 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.960 -3.680 -1.077 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -4.267 -2.891 -1.203 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.819 -3.018 -1.871 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.770 -2.313 -1.003 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8