REMARK Name = BDB027321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.928 -1.219 -0.327 0.00 0.00 +0.072 A ATOM 2 N LIG 1 1.187 -1.933 0.549 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.086 -1.523 0.762 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.701 -0.433 0.139 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.080 0.285 -0.779 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.409 -0.117 -1.003 0.00 0.00 +0.035 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 3.878 -1.414 1.942 0.00 0.00 +0.044 C ATOM 8 C LIG 1 4.247 -1.772 0.526 0.00 0.00 -0.041 A ATOM 9 C LIG 1 3.313 -1.677 -0.532 0.00 0.00 +0.003 A ATOM 10 C LIG 1 3.737 -2.038 -1.827 0.00 0.00 +0.011 A ATOM 11 C LIG 1 5.037 -2.487 -2.072 0.00 0.00 +0.010 A ATOM 12 C LIG 1 5.954 -2.601 -1.024 0.00 0.00 +0.018 A ATOM 13 C LIG 1 5.550 -2.238 0.268 0.00 0.00 +0.013 A BRANCH 12 14 ATOM 14 C LIG 1 7.365 -3.062 -1.284 0.00 0.00 +0.372 C ATOM 15 F LIG 1 7.910 -3.738 -0.234 0.00 0.00 -0.204 F ATOM 16 F LIG 1 7.466 -3.900 -2.354 0.00 0.00 -0.204 F ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 4 17 ATOM 17 N LIG 1 -2.034 -0.061 0.378 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.996 -0.884 -0.393 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -4.469 -0.599 0.035 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.640 -0.991 1.524 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -3.345 -0.868 2.341 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.381 0.181 1.796 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -4.760 0.870 -0.033 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -4.533 1.225 -0.961 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -5.777 0.981 0.053 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -5.485 -1.311 -0.916 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -5.315 -2.831 -1.062 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -5.641 -3.455 0.096 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -6.190 -3.293 -1.994 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -6.827 -0.974 -0.488 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -7.164 -1.727 0.036 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 5 32 ATOM 32 C LIG 1 -0.444 1.510 -1.486 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -0.185 2.717 -0.728 0.00 0.00 -0.310 N ATOM 34 C LIG 1 0.940 3.490 -0.800 0.00 0.00 +0.166 A ATOM 35 C LIG 1 0.698 4.547 0.064 0.00 0.00 +0.147 A ATOM 36 C LIG 1 1.718 5.505 0.189 0.00 0.00 +0.147 A ATOM 37 N LIG 1 2.860 5.329 -0.514 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 2.952 4.254 -1.327 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -0.547 4.429 0.650 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 2.043 3.280 -1.539 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -1.053 3.325 0.141 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 1.619 6.617 1.016 0.00 0.00 -0.341 N ATOM 43 H LIG 1 2.528 6.974 1.281 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 0.921 6.511 1.744 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10