REMARK Name = BDB011792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.768 0.963 -0.557 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.465 1.639 -0.988 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.397 2.878 -1.010 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.678 0.871 -1.228 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.740 -0.370 -1.987 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.251 -1.383 -2.026 0.00 0.00 +0.059 A ATOM 7 C LIG 1 -0.021 -2.581 -2.744 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.166 -2.799 -3.428 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.135 -1.818 -3.436 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 1.412 -4.265 -4.289 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -1.520 -1.265 -1.407 0.00 0.00 -0.263 N ATOM 12 C LIG 1 -2.176 -2.281 -0.697 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -3.389 -2.287 -0.492 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 1.912 -0.626 -2.737 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -2.220 -0.009 -1.613 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -1.378 -3.373 -0.074 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -1.862 -4.686 -0.147 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -1.142 -5.726 0.445 0.00 0.00 +0.039 A ATOM 19 C LIG 1 0.043 -5.445 1.118 0.00 0.00 +0.123 A ATOM 20 F LIG 1 0.732 -6.444 1.685 0.00 0.00 -0.205 F ATOM 21 C LIG 1 0.519 -4.142 1.221 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -0.198 -3.099 0.632 0.00 0.00 +0.016 A ENDBRANCH 12 16 BRANCH 1 24 ATOM 23 C LIG 1 -2.885 2.579 0.947 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -2.781 1.983 -0.295 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -3.092 2.585 -1.055 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -2.306 2.154 1.943 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.743 3.872 0.939 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -4.441 4.037 2.287 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.294 5.117 -0.487 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -4.693 3.821 -0.204 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -5.427 3.144 0.016 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 4 32 ATOM 32 C LIG 1 1.942 1.555 -0.848 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 2.850 0.717 0.057 0.00 0.00 +0.020 A ATOM 34 C LIG 1 2.389 0.232 1.324 0.00 0.00 -0.010 A ATOM 35 C LIG 1 3.203 -0.673 2.050 0.00 0.00 -0.017 A ATOM 36 C LIG 1 2.759 -1.212 3.271 0.00 0.00 +0.008 A ATOM 37 C LIG 1 1.528 -0.850 3.810 0.00 0.00 +0.001 A ATOM 38 C LIG 1 0.735 0.071 3.144 0.00 0.00 +0.001 A ATOM 39 C LIG 1 4.460 -1.031 1.554 0.00 0.00 +0.012 A ATOM 40 C LIG 1 4.945 -0.482 0.370 0.00 0.00 +0.047 A ATOM 41 C LIG 1 1.165 0.608 1.928 0.00 0.00 +0.009 A ATOM 42 C LIG 1 4.165 0.412 -0.363 0.00 0.00 +0.132 A BRANCH 42 43 ATOM 43 O LIG 1 4.598 0.994 -1.526 0.00 0.00 -0.434 OA BRANCH 43 44 ATOM 44 C LIG 1 5.994 1.240 -1.616 0.00 0.00 +0.541 C ATOM 45 F LIG 1 6.175 2.144 -2.611 0.00 0.00 -0.166 F ATOM 46 F LIG 1 6.614 0.101 -2.012 0.00 0.00 -0.166 F ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 8