REMARK Name = BDB041833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.442 -1.475 -0.122 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.675 -2.043 0.906 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.963 -1.306 1.830 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.638 -2.224 2.841 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.072 -3.454 2.564 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.800 0.168 1.695 0.00 0.00 +0.102 C ATOM 7 C LIG 1 -1.950 0.541 0.207 0.00 0.00 +0.173 C ATOM 8 N LIG 1 -2.510 -3.376 1.273 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.257 -0.093 -0.351 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.069 0.582 -0.993 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.430 0.505 2.248 0.00 0.00 +0.053 A ATOM 12 N LIG 1 0.658 0.154 1.516 0.00 0.00 -0.236 NA ATOM 13 C LIG 1 1.885 0.459 1.990 0.00 0.00 +0.125 A ATOM 14 C LIG 1 2.075 1.086 3.210 0.00 0.00 +0.044 A ATOM 15 C LIG 1 0.958 1.429 3.966 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -0.312 1.141 3.482 0.00 0.00 +0.024 A BRANCH 13 17 ATOM 17 N LIG 1 2.912 0.088 1.122 0.00 0.00 -0.267 N ATOM 18 H LIG 1 2.548 -0.318 0.272 0.00 0.00 +0.157 HD ATOM 19 C LIG 1 4.262 0.249 1.290 0.00 0.00 +0.242 C ATOM 20 O LIG 1 4.829 0.725 2.265 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 5.027 -0.244 0.109 0.00 0.00 +0.064 C ATOM 22 C LIG 1 6.365 -0.139 0.068 0.00 0.00 -0.007 C BRANCH 22 23 ATOM 23 C LIG 1 7.212 -0.611 -1.077 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 N LIG 1 8.065 0.461 -1.607 0.00 0.00 -0.305 NA ATOM 25 C LIG 1 7.282 1.476 -2.317 0.00 0.00 +0.104 C ATOM 26 C LIG 1 9.077 -0.100 -2.505 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -2.581 -4.562 0.490 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -2.701 -5.804 1.131 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -2.744 -6.980 0.379 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.645 -6.925 -1.010 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.492 -5.696 -1.651 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.451 -4.515 -0.905 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -2.008 1.992 -0.001 0.00 0.00 -0.297 N ATOM 34 H LIG 1 -2.835 2.486 0.325 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -1.411 2.570 -1.117 0.00 0.00 +0.282 C ATOM 36 O LIG 1 -0.595 1.982 -1.819 0.00 0.00 -0.267 OA BRANCH 35 37 ATOM 37 C LIG 1 -1.867 3.983 -1.404 0.00 0.00 +0.216 A ATOM 38 N LIG 1 -2.805 4.491 -0.568 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -3.223 5.758 -0.829 0.00 0.00 +0.147 A ATOM 40 C LIG 1 -2.720 6.488 -1.896 0.00 0.00 +0.052 A ATOM 41 C LIG 1 -1.770 5.870 -2.678 0.00 0.00 +0.115 A ATOM 42 N LIG 1 -1.326 4.623 -2.456 0.00 0.00 -0.232 NA BRANCH 39 43 ATOM 43 C LIG 1 -4.280 6.395 0.060 0.00 0.00 +0.434 C ATOM 44 F LIG 1 -3.882 7.604 0.553 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -5.444 6.637 -0.607 0.00 0.00 -0.164 F ATOM 46 F LIG 1 -4.617 5.644 1.145 0.00 0.00 -0.164 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -5.868 -1.788 0.294 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -4.686 -2.070 -0.625 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 10