REMARK Name = BDB055430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.950 0.208 2.393 0.00 0.00 +0.075 S ATOM 2 O LIG 1 0.469 -0.612 3.487 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 1.911 1.265 2.639 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.483 0.963 1.646 0.00 0.00 +0.109 A ATOM 5 C LIG 1 -1.704 0.280 1.653 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.850 0.855 1.074 0.00 0.00 -0.001 A ATOM 7 C LIG 1 -2.732 2.131 0.491 0.00 0.00 +0.125 A ATOM 8 C LIG 1 -1.520 2.833 0.540 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.392 2.250 1.114 0.00 0.00 +0.032 A BRANCH 6 10 ATOM 10 C LIG 1 -4.170 0.092 1.060 0.00 0.00 +0.023 C ATOM 11 C LIG 1 -4.110 -1.062 0.039 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -5.291 -2.008 0.218 0.00 0.00 +0.001 C ATOM 13 C LIG 1 -5.301 -2.663 1.599 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -4.517 -1.887 2.657 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -4.624 -0.376 2.463 0.00 0.00 +0.008 C ENDBRANCH 6 10 BRANCH 7 16 ATOM 16 O LIG 1 -3.856 2.707 -0.041 0.00 0.00 -0.478 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.707 3.200 -1.378 0.00 0.00 +0.278 C ATOM 18 C LIG 1 -4.023 4.690 -1.362 0.00 0.00 +0.064 C BRANCH 17 19 ATOM 19 C LIG 1 -4.685 2.469 -2.295 0.00 0.00 +0.346 C ATOM 20 O LIG 1 -5.462 1.574 -2.003 0.00 0.00 -0.247 OA BRANCH 19 21 ATOM 21 O LIG 1 -4.605 2.885 -3.579 0.00 0.00 -0.478 OA ATOM 22 H LIG 1 -5.273 2.334 -4.042 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 7 16 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.545 -0.830 1.159 0.00 0.00 -0.203 N BRANCH 23 24 ATOM 24 C LIG 1 2.157 -0.168 0.029 0.00 0.00 +0.055 A ATOM 25 C LIG 1 3.535 0.138 0.058 0.00 0.00 -0.020 A ATOM 26 C LIG 1 4.394 -0.276 1.230 0.00 0.00 +0.046 C ATOM 27 C LIG 1 4.105 0.859 -1.021 0.00 0.00 -0.013 A ATOM 28 C LIG 1 3.291 1.224 -2.109 0.00 0.00 +0.009 A ATOM 29 C LIG 1 1.937 0.902 -2.135 0.00 0.00 +0.002 A ATOM 30 C LIG 1 1.371 0.215 -1.067 0.00 0.00 +0.025 A BRANCH 27 31 ATOM 31 C LIG 1 5.523 1.248 -1.047 0.00 0.00 -0.017 A ATOM 32 C LIG 1 6.445 0.542 -1.838 0.00 0.00 +0.010 A ATOM 33 C LIG 1 7.793 0.913 -1.866 0.00 0.00 +0.020 A ATOM 34 C LIG 1 8.227 1.996 -1.105 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 9.885 2.454 -1.141 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 7.328 2.711 -0.317 0.00 0.00 +0.020 A ATOM 37 C LIG 1 5.982 2.338 -0.289 0.00 0.00 +0.010 A ENDBRANCH 27 31 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 0.763 -2.069 0.899 0.00 0.00 +0.131 C BRANCH 38 39 ATOM 39 C LIG 1 1.661 -3.163 0.312 0.00 0.00 +0.020 C BRANCH 39 41 ATOM 40 C LIG 1 1.770 -5.552 -0.478 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.894 -4.475 0.141 0.00 0.00 -0.002 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 1 23 TORSDOF 12