REMARK Name = BDB030818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.025 3.178 0.384 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.088 2.155 0.195 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.257 2.257 0.621 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.231 1.150 0.392 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -1.818 0.101 -0.449 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -1.189 0.446 -1.174 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -2.749 -0.892 -1.022 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -3.371 -1.817 0.045 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -4.378 -2.542 -0.524 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -2.459 -2.729 0.490 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -3.920 -1.059 1.244 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -4.416 0.239 0.896 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -3.444 1.234 0.986 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -3.867 2.460 1.745 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -2.979 3.522 1.807 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -3.403 4.726 2.506 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -4.980 2.483 2.274 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -1.659 3.427 1.283 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -0.740 4.477 1.435 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.576 4.357 0.977 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -1.973 -1.689 -2.051 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -1.636 -1.087 -3.396 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -2.646 -2.196 -3.302 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 2.353 3.111 -0.082 0.00 0.00 -0.298 N ATOM 25 H LIG 1 2.929 3.876 0.255 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 3.482 -0.327 -0.421 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.722 0.737 -0.108 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 3.169 1.983 -0.368 0.00 0.00 +0.147 A ATOM 29 C LIG 1 4.408 2.183 -0.960 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 5.048 3.740 -1.310 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 5.126 1.051 -1.251 0.00 0.00 +0.137 A ATOM 32 N LIG 1 4.688 -0.197 -0.995 0.00 0.00 -0.221 NA BRANCH 26 38 ATOM 33 C LIG 1 3.801 -4.552 0.694 0.00 0.00 +0.039 C ATOM 34 C LIG 1 3.061 -4.052 -0.546 0.00 0.00 +0.133 C ATOM 35 O LIG 1 1.634 -4.098 -0.364 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 1.167 -3.097 0.552 0.00 0.00 +0.179 C ATOM 37 C LIG 1 1.564 -1.682 0.112 0.00 0.00 +0.136 C ATOM 38 N LIG 1 3.017 -1.605 -0.112 0.00 0.00 -0.295 N ATOM 39 C LIG 1 3.537 -2.656 -1.002 0.00 0.00 +0.139 C ENDBRANCH 26 38 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4