REMARK Name = BDB054069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.731 -0.188 1.597 0.00 0.00 -0.287 N ATOM 2 C LIG 1 0.707 0.527 0.391 0.00 0.00 +0.071 A ATOM 3 C LIG 1 1.787 0.097 -0.391 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.933 0.547 -1.690 0.00 0.00 +0.029 A ATOM 5 C LIG 1 1.025 1.502 -2.163 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.036 1.980 -1.357 0.00 0.00 +0.057 A ATOM 7 N LIG 1 2.497 -0.861 0.354 0.00 0.00 -0.241 N ATOM 8 C LIG 1 -0.198 1.473 -0.057 0.00 0.00 +0.040 A ATOM 9 C LIG 1 1.819 -1.097 1.576 0.00 0.00 +0.336 A ATOM 10 O LIG 1 2.095 -1.875 2.476 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.630 -1.545 -0.052 0.00 0.00 +0.192 A ATOM 12 C LIG 1 4.751 -1.037 -0.788 0.00 0.00 +0.067 A ATOM 13 C LIG 1 5.577 -2.138 -0.945 0.00 0.00 +0.169 A ATOM 14 C LIG 1 6.797 -2.130 -1.619 0.00 0.00 +0.051 A ATOM 15 C LIG 1 7.210 -0.900 -2.142 0.00 0.00 +0.024 A ATOM 16 C LIG 1 6.429 0.244 -1.969 0.00 0.00 +0.042 A ATOM 17 CL LIG 1 6.983 1.748 -2.601 0.00 0.00 -0.084 Cl ATOM 18 O LIG 1 5.021 -3.208 -0.328 0.00 0.00 -0.353 OA ATOM 19 C LIG 1 5.206 0.202 -1.286 0.00 0.00 +0.035 A ATOM 20 N LIG 1 3.837 -2.833 0.267 0.00 0.00 -0.059 NA ENDBRANCH 7 11 BRANCH 6 21 ATOM 21 C LIG 1 -0.970 3.030 -1.913 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -0.337 4.223 -2.098 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -1.491 2.695 -3.124 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -2.042 3.312 -1.109 0.00 0.00 -0.166 F ENDBRANCH 6 21 BRANCH 1 25 ATOM 25 C LIG 1 -0.264 -0.156 2.640 0.00 0.00 +0.162 C BRANCH 25 31 ATOM 26 C LIG 1 -3.820 -1.081 1.567 0.00 0.00 +0.140 A ATOM 27 C LIG 1 -3.723 -2.481 1.529 0.00 0.00 +0.083 A ATOM 28 CL LIG 1 -5.066 -3.464 1.059 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 -2.531 -3.123 1.872 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -1.417 -2.373 2.246 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -1.489 -0.974 2.292 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -2.703 -0.341 1.974 0.00 0.00 +0.052 A BRANCH 26 33 ATOM 33 O LIG 1 -5.016 -0.537 1.176 0.00 0.00 -0.476 OA BRANCH 33 35 ATOM 34 C LIG 1 -6.645 1.147 0.862 0.00 0.00 +0.064 C ATOM 35 C LIG 1 -5.165 0.879 1.118 0.00 0.00 +0.278 C BRANCH 35 36 ATOM 36 C LIG 1 -4.346 1.567 0.021 0.00 0.00 +0.346 C ATOM 37 O LIG 1 -3.683 1.040 -0.859 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.338 2.912 0.152 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -3.721 3.220 -0.551 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 8