REMARK Name = BDB031993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.039 3.928 0.444 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -0.015 2.903 0.733 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.780 3.091 1.998 0.00 0.00 +0.259 A ATOM 4 O LIG 1 -0.523 4.054 2.720 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -1.749 2.137 2.299 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.434 2.275 3.581 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -2.110 1.097 1.431 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -1.370 0.933 0.304 0.00 0.00 +0.118 A ATOM 9 C LIG 1 -0.274 1.828 -0.029 0.00 0.00 +0.152 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.790 -0.147 -0.629 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.460 -1.409 -0.170 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.890 -1.495 0.664 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.365 0.095 -1.683 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.752 -2.594 -0.910 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -1.190 -3.921 -0.480 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -2.658 -3.643 -0.328 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -3.179 0.255 1.759 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.043 -0.704 1.426 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.538 0.573 1.446 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.499 -0.451 1.524 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.099 -1.700 1.813 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.851 -0.218 1.292 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -7.269 1.074 0.989 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -9.280 1.454 0.638 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -6.343 2.116 0.923 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.985 1.867 1.159 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 O LIG 1 0.453 1.629 -1.203 0.00 0.00 -0.453 OA BRANCH 27 28 ATOM 28 C LIG 1 1.056 0.415 -1.453 0.00 0.00 +0.149 A ATOM 29 C LIG 1 1.929 -0.259 -0.587 0.00 0.00 +0.105 A ATOM 30 CL LIG 1 2.376 0.392 0.959 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 2.476 -1.497 -0.979 0.00 0.00 +0.071 A ATOM 32 C LIG 1 2.162 -2.037 -2.229 0.00 0.00 +0.026 A ATOM 33 C LIG 1 1.327 -1.345 -3.102 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.787 -0.118 -2.720 0.00 0.00 +0.048 A BRANCH 31 35 ATOM 35 N LIG 1 3.376 -2.207 -0.108 0.00 0.00 -0.205 N ATOM 36 H LIG 1 3.336 -1.911 0.867 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 4.988 -2.320 -0.583 0.00 0.00 +0.110 S ATOM 38 O LIG 1 5.075 -2.952 -1.876 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 5.713 -2.803 0.567 0.00 0.00 -0.138 OA BRANCH 37 40 ATOM 40 N LIG 1 5.360 -0.679 -0.719 0.00 0.00 -0.174 NA ATOM 41 H LIG 1 5.561 -0.310 0.211 0.00 0.00 +0.150 HD BRANCH 40 42 ATOM 42 C LIG 1 6.428 -0.374 -1.682 0.00 0.00 +0.078 C ATOM 43 C LIG 1 7.871 -0.343 -1.270 0.00 0.00 +0.022 C ATOM 44 C LIG 1 7.161 0.936 -1.610 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 27 28 ENDBRANCH 9 27 TORSDOF 10