REMARK Name = BDB055959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.534 0.787 0.039 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.679 1.662 -0.652 0.00 0.00 -0.227 N ATOM 3 C LIG 1 0.125 1.291 -1.717 0.00 0.00 +0.311 C ATOM 4 N LIG 1 1.170 0.423 -1.431 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.915 -0.156 -2.550 0.00 0.00 +0.124 C ATOM 6 C LIG 1 3.315 -0.665 -2.159 0.00 0.00 +0.103 C ATOM 7 N LIG 1 3.371 -1.554 -0.981 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 2.284 -1.269 -0.015 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.732 0.162 -0.100 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -0.087 1.672 -2.867 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -1.336 2.982 -0.567 0.00 0.00 +0.096 C ATOM 12 C LIG 1 -2.339 3.118 -1.757 0.00 0.00 +0.040 C ATOM 13 C LIG 1 -2.112 2.809 0.827 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -3.530 3.428 0.848 0.00 0.00 +0.044 C ATOM 15 N LIG 1 -2.357 1.327 0.889 0.00 0.00 -0.255 NA ENDROOT BRANCH 11 16 ATOM 16 C LIG 1 -0.336 4.162 -0.562 0.00 0.00 -0.021 A ATOM 17 C LIG 1 0.980 4.001 -0.081 0.00 0.00 +0.007 A ATOM 18 C LIG 1 1.869 5.076 -0.009 0.00 0.00 +0.020 A ATOM 19 C LIG 1 1.463 6.339 -0.418 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 2.549 7.668 -0.310 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.176 6.532 -0.907 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.717 5.456 -0.969 0.00 0.00 +0.007 A ENDBRANCH 11 16 BRANCH 13 23 ATOM 23 C LIG 1 -1.327 3.280 2.077 0.00 0.00 -0.018 A ATOM 24 C LIG 1 -0.482 2.403 2.785 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.259 2.837 3.889 0.00 0.00 +0.020 A ATOM 26 C LIG 1 0.167 4.158 4.309 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 1.085 4.695 5.660 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -0.660 5.047 3.634 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.399 4.612 2.529 0.00 0.00 +0.007 A ENDBRANCH 13 23 BRANCH 1 31 ATOM 30 C LIG 1 -1.362 -1.596 0.793 0.00 0.00 +0.131 A ATOM 31 C LIG 1 -1.551 -0.665 -0.227 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.833 -1.118 -1.518 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -1.867 -2.490 -1.798 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -1.629 -3.446 -0.797 0.00 0.00 -0.038 A ATOM 35 C LIG 1 -1.379 -2.967 0.504 0.00 0.00 +0.050 A BRANCH 34 36 ATOM 36 C LIG 1 -1.648 -4.960 -1.073 0.00 0.00 -0.013 C ATOM 37 C LIG 1 -0.324 -5.603 -0.603 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -2.825 -5.596 -0.304 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -1.819 -5.321 -2.567 0.00 0.00 +0.015 C ENDBRANCH 34 36 BRANCH 30 40 ATOM 40 O LIG 1 -1.022 -1.201 2.061 0.00 0.00 -0.492 OA BRANCH 40 42 ATOM 41 C LIG 1 -1.623 -1.127 4.371 0.00 0.00 +0.048 C ATOM 42 C LIG 1 -2.129 -1.360 2.959 0.00 0.00 +0.226 C ENDBRANCH 40 42 ENDBRANCH 30 40 ENDBRANCH 1 31 BRANCH 7 43 ATOM 43 C LIG 1 3.406 -2.983 -1.304 0.00 0.00 +0.093 C BRANCH 43 44 ATOM 44 C LIG 1 4.700 -3.476 -1.947 0.00 0.00 +0.128 C BRANCH 44 45 ATOM 45 C LIG 1 5.926 -3.256 -1.094 0.00 0.00 +0.391 C ATOM 46 F LIG 1 6.977 -3.914 -1.642 0.00 0.00 -0.171 F ATOM 47 F LIG 1 6.277 -1.958 -1.010 0.00 0.00 -0.171 F ATOM 48 F LIG 1 5.765 -3.741 0.155 0.00 0.00 -0.171 F ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 7 43 TORSDOF 9