REMARK Name = BDB036049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.405 0.627 -0.776 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.795 1.548 -0.478 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.998 0.579 -0.570 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -3.266 1.044 0.081 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -4.347 0.748 -0.740 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -5.636 1.015 -0.333 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -5.803 1.642 0.904 0.00 0.00 +0.145 A ATOM 8 N LIG 1 -4.741 1.956 1.717 0.00 0.00 -0.251 NA ATOM 9 N LIG 1 -3.980 0.042 -1.908 0.00 0.00 -0.343 N ATOM 10 H LIG 1 -4.520 0.330 -2.721 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -3.497 1.641 1.296 0.00 0.00 +0.117 A ATOM 12 C LIG 1 -2.526 0.304 -2.010 0.00 0.00 +0.115 C ATOM 13 C LIG 1 -1.393 -0.673 0.128 0.00 0.00 +0.068 C ATOM 14 N LIG 1 -0.017 -0.757 -0.400 0.00 0.00 -0.301 NA ATOM 15 H LIG 1 0.589 -1.110 0.345 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 -0.872 2.865 -1.233 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -0.538 3.010 -2.587 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -0.168 1.933 -3.296 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -0.620 4.248 -3.231 0.00 0.00 +0.076 A ATOM 20 CL LIG 1 -0.217 4.393 -4.899 0.00 0.00 -0.081 Cl ATOM 21 C LIG 1 -1.040 5.375 -2.530 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -1.380 5.258 -1.185 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.297 4.017 -0.545 0.00 0.00 +0.007 A ENDBRANCH 2 16 BRANCH 1 26 ATOM 24 N LIG 1 2.692 0.089 -0.216 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.475 -0.700 -0.824 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.684 1.013 -0.003 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.753 2.016 0.698 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.820 -1.019 -0.058 0.00 0.00 +0.142 A ATOM 29 C LIG 1 4.002 0.075 0.305 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.512 1.074 1.135 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.823 0.988 1.611 0.00 0.00 +0.015 A ATOM 32 C LIG 1 6.628 -0.104 1.272 0.00 0.00 +0.040 A ATOM 33 C LIG 1 6.130 -1.104 0.427 0.00 0.00 +0.060 A BRANCH 32 34 ATOM 34 C LIG 1 8.014 -0.150 1.807 0.00 0.00 +0.242 C ATOM 35 O LIG 1 8.609 0.865 2.144 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 8.591 -1.382 1.951 0.00 0.00 -0.325 N ATOM 37 H LIG 1 9.473 -1.388 2.447 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 8.035 -2.224 1.999 0.00 0.00 +0.145 HD ENDBRANCH 32 34 BRANCH 28 40 ATOM 39 C LIG 1 5.042 -3.003 -1.373 0.00 0.00 +0.277 C ATOM 40 O LIG 1 4.227 -1.943 -0.887 0.00 0.00 -0.493 OA ENDBRANCH 28 40 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 7 41 ATOM 41 C LIG 1 -7.219 1.941 1.378 0.00 0.00 +0.434 C ATOM 42 F LIG 1 -7.290 2.851 2.391 0.00 0.00 -0.164 F ATOM 43 F LIG 1 -7.867 0.828 1.828 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -8.009 2.443 0.382 0.00 0.00 -0.164 F ENDBRANCH 7 41 BRANCH 13 45 ATOM 45 C LIG 1 -2.172 -1.997 -0.036 0.00 0.00 +0.025 C BRANCH 45 46 ATOM 46 C LIG 1 -1.694 -3.247 0.765 0.00 0.00 -0.036 C ATOM 47 C LIG 1 -0.400 -3.850 0.191 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -1.489 -2.926 2.253 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -2.798 -4.322 0.649 0.00 0.00 +0.010 C ENDBRANCH 45 46 ENDBRANCH 13 45 TORSDOF 8