REMARK Name = BDB056354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.911 1.362 0.462 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.464 1.993 0.549 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.620 3.136 0.092 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.511 1.266 1.109 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.373 0.046 1.895 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.411 -0.997 1.726 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.544 -2.155 2.539 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.495 -2.277 3.549 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.358 -1.233 3.780 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.655 -1.036 0.742 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -1.832 -1.784 0.985 0.00 0.00 +0.223 C ATOM 12 O LIG 1 -2.200 -2.105 2.118 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 2.290 -0.101 2.968 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.701 0.029 -0.243 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.652 -2.223 -0.240 0.00 0.00 +0.080 C ATOM 16 C LIG 1 -3.857 -3.077 0.188 0.00 0.00 +0.041 C ATOM 17 C LIG 1 -4.595 -3.617 -1.027 0.00 0.00 +0.160 C ATOM 18 O LIG 1 -3.711 -4.371 -1.856 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -2.642 -3.577 -2.361 0.00 0.00 +0.160 C ATOM 20 C LIG 1 -1.792 -3.025 -1.225 0.00 0.00 +0.041 C ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 -3.131 2.071 -0.407 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -1.772 2.276 -0.296 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -1.373 3.186 -0.516 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -3.657 1.054 0.037 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -3.881 3.234 -1.099 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -4.184 4.340 -0.090 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -6.193 2.352 -1.095 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -5.045 2.779 -1.889 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -5.348 3.544 -2.491 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 2.861 1.883 0.960 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 3.913 0.969 0.328 0.00 0.00 +0.020 A ATOM 32 C LIG 1 3.767 0.487 -1.014 0.00 0.00 -0.010 A ATOM 33 C LIG 1 4.702 -0.457 -1.510 0.00 0.00 -0.016 A ATOM 34 C LIG 1 4.569 -0.985 -2.805 0.00 0.00 +0.023 A ATOM 35 C LIG 1 3.535 -0.569 -3.637 0.00 0.00 +0.018 A ATOM 36 C LIG 1 2.631 0.385 -3.199 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 3.375 -1.288 -5.377 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 5.777 -0.856 -0.713 0.00 0.00 +0.012 A ATOM 39 C LIG 1 5.965 -0.319 0.559 0.00 0.00 +0.046 A ATOM 40 C LIG 1 2.754 0.908 -1.909 0.00 0.00 +0.010 A ATOM 41 C LIG 1 5.053 0.597 1.082 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 5.197 1.196 2.308 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 6.300 0.801 3.115 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7