REMARK Name = BDB031854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.013 -1.074 2.299 0.00 0.00 -0.038 A ATOM 2 C LIG 1 0.777 -1.724 1.069 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -0.324 -1.330 0.298 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -1.210 -0.338 0.696 0.00 0.00 +0.077 A ATOM 5 C LIG 1 -2.173 -0.243 -0.351 0.00 0.00 +0.156 A ATOM 6 N LIG 1 -1.893 -1.110 -1.331 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -0.986 0.290 1.929 0.00 0.00 +0.136 A ATOM 8 F LIG 1 -1.816 1.248 2.367 0.00 0.00 -0.205 F ATOM 9 N LIG 1 -0.790 -1.746 -0.916 0.00 0.00 -0.275 N ATOM 10 H LIG 1 -0.399 -2.461 -1.517 0.00 0.00 +0.189 HD ATOM 11 C LIG 1 0.109 -0.082 2.714 0.00 0.00 +0.043 A ENDROOT BRANCH 1 16 ATOM 12 C LIG 1 4.243 0.657 -0.597 0.00 0.00 +0.120 A ATOM 13 C LIG 1 3.594 0.352 0.609 0.00 0.00 +0.052 A ATOM 14 C LIG 1 4.061 -0.695 1.389 0.00 0.00 -0.007 A ATOM 15 C LIG 1 3.624 -1.281 2.702 0.00 0.00 +0.081 C ATOM 16 C LIG 1 2.191 -1.472 3.158 0.00 0.00 +0.040 C ATOM 17 C LIG 1 4.639 -2.368 2.973 0.00 0.00 +0.228 C ATOM 18 N LIG 1 5.510 -2.387 1.898 0.00 0.00 -0.284 N ATOM 19 H LIG 1 6.289 -3.025 1.841 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 4.660 -3.084 3.959 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 3.074 -0.424 3.805 0.00 0.00 +0.031 C ATOM 22 C LIG 1 5.189 -1.407 0.958 0.00 0.00 +0.038 A ATOM 23 C LIG 1 5.854 -1.133 -0.218 0.00 0.00 +0.027 A ATOM 24 C LIG 1 5.366 -0.085 -1.005 0.00 0.00 +0.047 A BRANCH 12 26 ATOM 25 C LIG 1 4.273 2.045 -2.533 0.00 0.00 +0.277 C ATOM 26 O LIG 1 3.686 1.703 -1.284 0.00 0.00 -0.495 OA ENDBRANCH 12 26 ENDBRANCH 1 16 BRANCH 5 27 ATOM 27 N LIG 1 -3.190 0.646 -0.291 0.00 0.00 -0.279 N ATOM 28 H LIG 1 -3.286 1.222 0.542 0.00 0.00 +0.155 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.329 0.794 -1.120 0.00 0.00 +0.170 A ATOM 30 C LIG 1 -5.169 1.884 -0.880 0.00 0.00 +0.178 A ATOM 31 C LIG 1 -6.245 2.003 -1.733 0.00 0.00 +0.162 A ATOM 32 N LIG 1 -6.502 1.151 -2.744 0.00 0.00 -0.227 NA ATOM 33 C LIG 1 -5.635 0.139 -2.899 0.00 0.00 +0.190 A ATOM 34 N LIG 1 -4.565 -0.070 -2.124 0.00 0.00 -0.203 NA BRANCH 30 35 ATOM 35 O LIG 1 -4.856 2.706 0.167 0.00 0.00 -0.490 OA ATOM 36 C LIG 1 -5.696 3.838 0.363 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 33 37 ATOM 37 S LIG 1 -5.964 -0.987 -4.233 0.00 0.00 -0.089 S ATOM 38 C LIG 1 -4.486 -2.028 -4.132 0.00 0.00 +0.093 C ENDBRANCH 33 37 ENDBRANCH 27 29 ENDBRANCH 5 27 TORSDOF 6