REMARK Name = BDB030924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.555 -0.032 -0.084 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -4.624 0.342 1.289 0.00 0.00 +0.006 A ATOM 3 C LIG 1 -3.417 0.783 1.889 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -2.194 0.825 1.217 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.208 1.320 2.126 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.842 1.542 3.330 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -2.154 0.413 -0.125 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -3.167 1.236 3.171 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -3.862 1.327 3.898 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -3.330 -0.004 -0.756 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.218 1.518 1.912 0.00 0.00 +0.096 A ATOM 12 C LIG 1 0.848 2.734 2.086 0.00 0.00 +0.085 A ATOM 13 CL LIG 1 0.079 4.199 2.546 0.00 0.00 -0.080 Cl ATOM 14 C LIG 1 2.197 2.722 1.826 0.00 0.00 +0.136 A ATOM 15 N LIG 1 2.881 1.626 1.432 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 2.185 0.492 1.294 0.00 0.00 +0.216 A ATOM 17 N LIG 1 0.870 0.398 1.508 0.00 0.00 -0.213 NA BRANCH 16 18 ATOM 18 N LIG 1 2.805 -0.685 0.905 0.00 0.00 -0.309 N ATOM 19 H LIG 1 2.048 -1.294 0.609 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 3.918 -0.547 -0.034 0.00 0.00 +0.087 C ATOM 21 C LIG 1 3.973 -1.785 -0.973 0.00 0.00 +0.103 C ATOM 22 N LIG 1 5.309 -2.224 -1.407 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 5.667 -2.880 -0.710 0.00 0.00 +0.123 HD ATOM 24 C LIG 1 6.277 -1.125 -1.552 0.00 0.00 +0.014 C ATOM 25 C LIG 1 7.632 -1.764 -1.919 0.00 0.00 +0.027 C ATOM 26 C LIG 1 5.879 -0.199 -2.718 0.00 0.00 +0.027 C ATOM 27 C LIG 1 6.438 -0.338 -0.225 0.00 0.00 +0.023 C ATOM 28 C LIG 1 5.240 -0.441 0.728 0.00 0.00 +0.025 C ENDBRANCH 18 20 ENDBRANCH 16 18 ENDBRANCH 5 11 BRANCH 1 30 ATOM 29 C LIG 1 -5.909 -0.858 -2.030 0.00 0.00 +0.404 C ATOM 30 N LIG 1 -5.741 -0.416 -0.748 0.00 0.00 -0.251 N ATOM 31 H LIG 1 -6.627 -0.321 -0.275 0.00 0.00 +0.158 HD ATOM 32 O LIG 1 -5.061 -1.064 -2.883 0.00 0.00 -0.226 OA BRANCH 29 34 ATOM 33 C LIG 1 -7.578 -1.521 -3.533 0.00 0.00 +0.282 C ATOM 34 O LIG 1 -7.242 -1.058 -2.224 0.00 0.00 -0.453 OA ENDBRANCH 29 34 ENDBRANCH 1 30 BRANCH 2 35 ATOM 35 C LIG 1 -5.909 0.269 2.087 0.00 0.00 +0.152 C BRANCH 35 36 ATOM 36 C LIG 1 -6.827 1.460 1.888 0.00 0.00 +0.394 C ATOM 37 F LIG 1 -6.216 2.627 2.177 0.00 0.00 -0.170 F ATOM 38 F LIG 1 -7.899 1.353 2.710 0.00 0.00 -0.170 F ATOM 39 F LIG 1 -7.301 1.519 0.625 0.00 0.00 -0.170 F ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7