REMARK Name = BDB062669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.001 0.809 -0.003 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.178 0.126 0.729 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.390 1.073 0.370 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.649 2.462 0.511 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.697 2.265 -0.052 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.767 2.602 -1.010 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.366 -1.380 0.582 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.176 -2.152 -0.457 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.913 -1.571 -1.416 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.024 -3.536 -0.520 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 0.678 -4.465 -1.792 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.780 -4.183 0.452 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.323 -3.443 1.497 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -1.112 -2.062 1.563 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.574 1.029 1.379 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.364 1.137 2.769 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.127 1.270 3.265 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.406 1.120 3.696 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.712 1.003 3.250 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -6.009 0.980 4.378 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.973 0.915 1.889 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.918 0.936 0.967 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.068 -0.462 0.160 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.688 -0.914 -0.670 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.332 0.555 0.742 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.648 1.175 1.755 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.808 -2.084 -0.185 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.298 -1.013 0.582 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.008 -0.561 1.695 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.216 -1.166 2.053 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.723 -2.227 1.296 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.017 -2.686 0.176 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.486 -3.560 -2.037 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.038 -2.452 -1.265 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.000 -2.898 1.640 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.499 -3.827 1.032 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.591 -2.376 2.728 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.408 -2.906 2.835 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -1.835 0.888 -1.139 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -2.301 -0.453 -1.502 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -2.957 -0.826 -0.818 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.885 -0.496 -2.839 0.00 0.00 +0.117 C BRANCH 42 43 ATOM 43 C LIG 1 -3.290 -1.898 -3.194 0.00 0.00 -0.015 A ATOM 44 C LIG 1 -4.622 -2.297 -3.165 0.00 0.00 +0.115 A ATOM 45 N LIG 1 -5.049 -3.548 -3.454 0.00 0.00 -0.263 NA ATOM 46 C LIG 1 -4.099 -4.450 -3.784 0.00 0.00 +0.111 A ATOM 47 C LIG 1 -2.747 -4.159 -3.840 0.00 0.00 +0.020 A ATOM 48 C LIG 1 -2.340 -2.863 -3.540 0.00 0.00 +0.008 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -1.386 3.669 -0.115 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 -0.951 5.094 0.340 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -1.802 6.117 -0.443 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -1.220 5.298 1.842 0.00 0.00 +0.010 C ATOM 53 C LIG 1 0.529 5.381 0.050 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13