REMARK Name = BDB029020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.421 -4.141 -1.282 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -2.640 -2.682 -0.950 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -3.424 -1.925 -1.831 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -3.984 -2.512 -3.038 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -3.662 -0.555 -1.623 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -4.274 0.169 -2.402 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.095 -0.057 -0.391 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.101 1.207 0.255 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -2.361 1.061 1.417 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.918 -0.238 1.483 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.360 -0.922 0.383 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -2.087 -2.222 0.139 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -3.748 2.449 -0.121 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.015 3.623 -0.297 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -1.684 3.637 -0.124 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -3.660 4.796 -0.667 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -2.957 5.927 -0.839 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -5.042 4.830 -0.863 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -5.800 3.666 -0.686 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -5.138 2.479 -0.317 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -7.281 3.591 -0.853 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -7.907 2.571 -0.590 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -7.928 4.703 -1.304 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -7.430 5.570 -1.474 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -8.934 4.678 -1.390 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -5.616 6.026 -1.222 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -4.894 6.684 -1.286 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 -1.131 -0.809 2.560 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 0.358 -0.716 2.293 0.00 0.00 +0.237 C ATOM 30 N LIG 1 0.784 -1.460 1.204 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.056 -1.893 0.631 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.077 -0.044 3.029 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 2.110 -1.599 0.718 0.00 0.00 +0.057 A ATOM 34 C LIG 1 2.321 -2.257 -0.497 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 1.029 -2.901 -1.438 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 3.619 -2.379 -0.962 0.00 0.00 +0.134 A ATOM 37 N LIG 1 4.707 -1.905 -0.313 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 4.514 -1.285 0.867 0.00 0.00 +0.123 A ATOM 39 C LIG 1 3.230 -1.115 1.398 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 5.605 -0.746 1.576 0.00 0.00 -0.308 N ATOM 41 C LIG 1 6.946 -1.370 1.387 0.00 0.00 +0.097 C ATOM 42 C LIG 1 6.952 -2.895 1.306 0.00 0.00 +0.030 C ATOM 43 C LIG 1 7.701 -0.695 0.226 0.00 0.00 +0.182 C ATOM 44 O LIG 1 7.940 0.710 0.448 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.051 1.294 1.414 0.00 0.00 +0.179 C ATOM 46 C LIG 1 5.625 0.727 1.340 0.00 0.00 +0.135 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 7