REMARK Name = BDB025754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.221 -0.965 -0.068 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.660 0.333 -0.029 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.729 0.503 -0.073 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.601 -0.599 -0.167 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.017 -1.875 -0.207 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.791 -2.967 -0.305 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.363 -2.064 -0.157 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.432 -0.693 1.171 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.568 -1.954 1.355 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.867 -3.075 0.422 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.269 -3.190 0.051 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.873 -3.203 -0.674 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.348 -3.979 -1.910 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.239 -1.855 -1.121 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.631 -1.102 0.006 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.061 -1.564 1.350 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.058 -0.411 -0.222 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.674 0.587 -0.951 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.010 0.786 -1.017 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.803 -0.044 -0.321 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.307 -1.049 0.417 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.963 -1.208 0.449 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.188 0.122 -0.396 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.917 -0.447 0.747 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.431 -0.293 0.534 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.795 1.075 0.290 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.131 1.553 -0.891 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.603 1.488 -0.749 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.586 1.397 0.043 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.549 1.059 0.043 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.339 2.752 0.078 0.00 0.00 +0.251 C ATOM 32 O LIG 1 -0.227 3.271 0.058 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.529 3.653 0.152 0.00 0.00 +0.074 A ATOM 34 C LIG 1 -3.845 3.191 0.092 0.00 0.00 +0.154 A ATOM 35 F LIG 1 -4.099 1.880 -0.047 0.00 0.00 -0.203 F ATOM 36 C LIG 1 -4.917 4.082 0.173 0.00 0.00 +0.077 A ATOM 37 CL LIG 1 -6.538 3.502 0.105 0.00 0.00 -0.081 Cl ATOM 38 C LIG 1 -4.688 5.451 0.311 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -3.381 5.928 0.368 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -2.308 5.035 0.289 0.00 0.00 +0.016 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5