REMARK Name = BDB040073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.637 0.750 -1.728 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.936 1.977 -1.652 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.587 2.039 -1.251 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.045 0.837 -0.949 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.452 0.582 -0.516 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.512 -0.867 -0.372 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.280 -1.457 -0.680 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.066 -2.624 -0.692 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.640 -0.369 -1.037 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.967 -0.444 -1.419 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.700 -1.543 0.022 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.881 -0.824 0.290 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.097 -1.439 0.680 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.083 -2.840 0.782 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.929 -3.577 0.529 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.749 -2.931 0.155 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.426 -0.573 0.958 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.254 0.703 1.843 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.466 0.372 2.579 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.312 -1.010 2.161 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.227 -0.438 -0.351 0.00 0.00 +0.248 C ATOM 22 F LIG 1 8.082 -1.504 -0.435 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.947 0.849 -0.564 0.00 0.00 +0.168 A ATOM 24 N LIG 1 9.277 1.087 -0.337 0.00 0.00 -0.318 N ATOM 25 C LIG 1 10.282 0.168 0.126 0.00 0.00 +0.151 C ATOM 26 C LIG 1 9.486 2.394 -0.654 0.00 0.00 +0.224 A ATOM 27 N LIG 1 8.363 2.932 -1.067 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.396 1.960 -1.020 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.153 3.347 -1.169 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.637 4.438 -1.362 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.752 3.525 0.041 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.149 3.431 -2.093 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.083 0.720 -2.190 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.185 0.474 0.076 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.962 -0.027 -1.302 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -6.183 -0.521 -1.932 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -6.852 -1.659 -1.114 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -6.592 -1.627 0.337 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 -6.391 -0.243 0.790 0.00 0.00 +0.103 C BRANCH 34 41 ATOM 40 C LIG 1 -5.284 2.414 1.753 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -5.257 2.028 0.267 0.00 0.00 +0.001 C ATOM 42 C LIG 1 -6.426 2.709 -0.451 0.00 0.00 +0.009 C ENDBRANCH 34 41 BRANCH 38 43 ATOM 43 C LIG 1 -7.627 -2.317 1.125 0.00 0.00 +0.118 C BRANCH 43 44 ATOM 44 C LIG 1 -7.780 -3.814 0.831 0.00 0.00 +0.228 C ATOM 45 F LIG 1 -6.662 -4.485 1.212 0.00 0.00 -0.248 F ENDBRANCH 43 44 ENDBRANCH 38 43 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 10