REMARK Name = BDB025616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.685 -1.052 0.132 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.031 0.175 -0.127 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.367 0.243 -0.163 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.158 -0.899 0.067 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.485 -2.103 0.330 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.180 -3.224 0.575 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.907 -2.187 0.366 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.900 -4.114 0.864 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.519 -2.705 0.878 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.222 -2.197 -0.479 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.718 -2.019 -0.786 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.100 -1.068 0.170 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.642 -1.151 1.554 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.391 -2.478 1.808 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.626 -0.824 0.035 0.00 0.00 +0.021 A ATOM 16 C LIG 1 3.351 0.218 0.578 0.00 0.00 +0.124 A ATOM 17 N LIG 1 4.700 0.314 0.559 0.00 0.00 -0.222 NA ATOM 18 C LIG 1 5.393 -0.672 -0.033 0.00 0.00 +0.218 A ATOM 19 N LIG 1 4.785 -1.732 -0.589 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 3.434 -1.784 -0.542 0.00 0.00 +0.124 A BRANCH 18 21 ATOM 21 N LIG 1 6.787 -0.611 -0.039 0.00 0.00 -0.295 N ATOM 22 C LIG 1 7.322 0.754 0.085 0.00 0.00 +0.136 C ATOM 23 C LIG 1 8.856 0.714 0.156 0.00 0.00 +0.179 C ATOM 24 O LIG 1 9.421 0.013 -0.964 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 8.943 -1.341 -0.983 0.00 0.00 +0.179 C ATOM 26 C LIG 1 7.413 -1.401 -1.110 0.00 0.00 +0.136 C ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 27 ATOM 27 N LIG 1 -1.881 1.281 -0.335 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.864 1.020 -0.260 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.537 2.579 -0.608 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.415 3.040 -0.767 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.728 3.463 -0.749 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -3.566 3.877 0.371 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.619 4.686 0.138 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -4.928 5.152 -1.237 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -5.891 5.874 -1.460 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.070 4.723 -2.218 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -4.269 5.056 -3.155 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -2.991 3.904 -1.989 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -3.206 3.420 1.750 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -1.913 3.674 2.064 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.403 2.085 1.897 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.961 4.021 2.706 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6