REMARK Name = BDB003458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 F LIG 1 -2.982 -0.027 0.993 0.00 0.00 -0.201 F ATOM 2 C LIG 1 -3.476 0.961 0.236 0.00 0.00 +0.175 A ATOM 3 C LIG 1 -2.765 2.137 0.015 0.00 0.00 +0.108 A ATOM 4 C LIG 1 -3.281 3.151 -0.787 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.298 4.157 -0.758 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -1.250 3.832 0.002 0.00 0.00 -0.178 NA ATOM 7 C LIG 1 -4.534 2.983 -1.381 0.00 0.00 +0.123 A ATOM 8 N LIG 1 -5.245 1.845 -1.165 0.00 0.00 -0.251 NA ATOM 9 N LIG 1 -1.549 2.594 0.451 0.00 0.00 -0.260 N ATOM 10 C LIG 1 -4.730 0.867 -0.369 0.00 0.00 +0.115 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -5.595 -0.296 -0.166 0.00 0.00 +0.086 A ATOM 12 C LIG 1 -5.969 -1.149 -1.208 0.00 0.00 +0.060 A ATOM 13 N LIG 1 -6.788 -2.214 -0.992 0.00 0.00 -0.239 NA ATOM 14 C LIG 1 -7.215 -2.428 0.257 0.00 0.00 +0.225 A ATOM 15 N LIG 1 -6.904 -1.690 1.326 0.00 0.00 -0.201 NA ATOM 16 C LIG 1 -6.114 -0.626 1.084 0.00 0.00 +0.232 A BRANCH 12 17 ATOM 17 C LIG 1 -5.481 -0.938 -2.631 0.00 0.00 +0.039 C ATOM 18 C LIG 1 -4.048 -1.274 -2.999 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -5.169 -2.126 -3.521 0.00 0.00 +0.010 C ENDBRANCH 12 17 BRANCH 16 20 ATOM 20 O LIG 1 -5.754 0.171 2.153 0.00 0.00 -0.416 OA BRANCH 20 21 ATOM 21 C LIG 1 -6.580 -0.025 3.285 0.00 0.00 +0.542 C ATOM 22 F LIG 1 -6.028 0.698 4.301 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -7.795 0.530 3.046 0.00 0.00 -0.166 F ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 11 BRANCH 9 24 ATOM 24 C LIG 1 -0.652 1.954 1.397 0.00 0.00 +0.151 C BRANCH 24 25 ATOM 25 C LIG 1 0.561 1.211 0.792 0.00 0.00 -0.010 C ATOM 26 C LIG 1 0.151 0.103 -0.197 0.00 0.00 +0.009 C ATOM 27 C LIG 1 1.390 -0.620 -0.745 0.00 0.00 +0.015 C ATOM 28 C LIG 1 2.709 -0.082 -0.103 0.00 0.00 +0.029 C ATOM 29 C LIG 1 2.548 -0.258 1.423 0.00 0.00 +0.015 C ATOM 30 C LIG 1 2.780 1.424 -0.443 0.00 0.00 +0.015 C ATOM 31 C LIG 1 1.344 0.535 1.946 0.00 0.00 +0.009 C ATOM 32 C LIG 1 1.530 2.167 0.057 0.00 0.00 +0.009 C BRANCH 28 33 ATOM 33 C LIG 1 3.898 -0.840 -0.674 0.00 0.00 +0.116 A ATOM 34 N LIG 1 5.223 -0.761 -0.283 0.00 0.00 -0.333 N ATOM 35 C LIG 1 5.953 -1.599 -1.095 0.00 0.00 +0.119 A ATOM 36 C LIG 1 5.053 -2.184 -1.960 0.00 0.00 +0.162 A ATOM 37 N LIG 1 3.790 -1.690 -1.683 0.00 0.00 -0.228 NA BRANCH 36 38 ATOM 38 C LIG 1 5.309 -3.188 -3.050 0.00 0.00 +0.436 C ATOM 39 F LIG 1 4.497 -4.277 -2.962 0.00 0.00 -0.164 F ATOM 40 F LIG 1 5.135 -2.660 -4.291 0.00 0.00 -0.164 F ATOM 41 F LIG 1 6.589 -3.660 -3.013 0.00 0.00 -0.164 F ENDBRANCH 36 38 BRANCH 34 42 ATOM 42 C LIG 1 5.843 0.039 0.764 0.00 0.00 +0.126 C BRANCH 42 43 ATOM 43 C LIG 1 6.168 -0.783 1.978 0.00 0.00 +0.009 C ATOM 44 C LIG 1 7.530 -1.406 2.159 0.00 0.00 +0.005 C ATOM 45 C LIG 1 7.118 -0.244 3.019 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 28 33 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 10