REMARK Name = BDB006201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.112 1.286 -0.950 0.00 0.00 +0.097 C ATOM 2 N LIG 1 -0.392 2.714 -1.055 0.00 0.00 -0.249 N ATOM 3 C LIG 1 -1.806 2.791 -1.123 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -2.520 3.731 -1.431 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -2.252 1.460 -0.778 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -3.441 0.904 -0.597 0.00 0.00 -0.161 NA ATOM 7 N LIG 1 -3.130 -0.345 -0.134 0.00 0.00 -0.232 N ATOM 8 C LIG 1 -1.775 -0.656 -0.376 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.189 0.572 -0.632 0.00 0.00 +0.034 A ATOM 10 C LIG 1 0.568 0.790 -2.340 0.00 0.00 +0.043 C ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 0.460 3.868 -1.008 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -0.005 5.111 -0.533 0.00 0.00 +0.163 A ATOM 13 F LIG 1 -1.222 5.214 0.023 0.00 0.00 -0.202 F ATOM 14 C LIG 1 0.823 6.239 -0.504 0.00 0.00 +0.078 A ATOM 15 CL LIG 1 0.235 7.745 0.093 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 2.145 6.152 -0.925 0.00 0.00 +0.023 A ATOM 17 C LIG 1 2.643 4.926 -1.350 0.00 0.00 +0.003 A ATOM 18 C LIG 1 1.812 3.797 -1.379 0.00 0.00 +0.026 A ENDBRANCH 2 11 BRANCH 1 20 ATOM 19 C LIG 1 2.312 0.582 0.270 0.00 0.00 +0.127 A ATOM 20 C LIG 1 0.991 1.093 0.303 0.00 0.00 +0.022 A ATOM 21 C LIG 1 0.477 1.489 1.568 0.00 0.00 +0.011 A ATOM 22 C LIG 1 1.208 1.337 2.745 0.00 0.00 +0.020 A ATOM 23 C LIG 1 2.479 0.792 2.687 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 3.386 0.582 4.134 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 3.032 0.419 1.464 0.00 0.00 +0.066 A BRANCH 19 26 ATOM 26 O LIG 1 2.820 0.264 -0.958 0.00 0.00 -0.491 OA BRANCH 26 27 ATOM 27 C LIG 1 4.190 -0.116 -1.104 0.00 0.00 +0.231 C BRANCH 27 28 ATOM 28 C LIG 1 4.360 -1.626 -0.978 0.00 0.00 +0.069 C BRANCH 28 29 ATOM 29 C LIG 1 3.610 -2.375 -2.078 0.00 0.00 +0.163 C BRANCH 29 31 ATOM 30 C LIG 1 3.023 -4.462 -1.105 0.00 0.00 +0.193 C ATOM 31 O LIG 1 3.879 -3.774 -2.008 0.00 0.00 -0.383 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 1 20 BRANCH 7 32 ATOM 32 C LIG 1 -4.152 -1.105 0.495 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -3.909 -1.930 1.601 0.00 0.00 +0.145 A ATOM 34 C LIG 1 -4.944 -2.694 2.151 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -6.239 -2.585 1.647 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -6.505 -1.708 0.598 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.470 -0.963 0.029 0.00 0.00 +0.031 A BRANCH 33 38 ATOM 38 O LIG 1 -2.686 -2.008 2.215 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -2.574 -1.001 3.223 0.00 0.00 +0.277 C ENDBRANCH 33 38 ENDBRANCH 7 32 BRANCH 8 40 ATOM 40 C LIG 1 -1.260 -2.075 -0.426 0.00 0.00 +0.032 C ATOM 41 C LIG 1 0.067 -2.257 0.301 0.00 0.00 +0.014 C ATOM 42 C LIG 1 -1.164 -2.570 -1.872 0.00 0.00 +0.014 C ENDBRANCH 8 40 TORSDOF 10