REMARK Name = BDB056818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.664 0.150 -0.590 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.347 -0.472 0.440 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.820 -0.163 0.118 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.739 -0.912 0.983 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.941 -1.488 0.578 0.00 0.00 +0.220 C ATOM 6 O LIG 1 4.578 -2.225 1.334 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.316 -1.145 2.364 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.256 -0.152 2.818 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.015 -0.205 1.928 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.436 -1.197 -0.834 0.00 0.00 +0.090 C ATOM 11 C LIG 1 5.762 -1.889 -1.139 0.00 0.00 +0.093 C ATOM 12 N LIG 1 6.361 -1.060 -2.196 0.00 0.00 -0.315 NA ATOM 13 H LIG 1 5.851 -1.218 -3.065 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 6.117 0.308 -1.738 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.737 0.280 -1.095 0.00 0.00 +0.029 C ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 17 ATOM 16 C LIG 1 -1.388 -1.990 -1.956 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -0.706 -0.735 -1.877 0.00 0.00 -0.005 A ATOM 18 C LIG 1 0.003 -0.317 -3.034 0.00 0.00 +0.007 A ATOM 19 C LIG 1 0.037 -1.069 -4.212 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -0.634 -2.276 -4.277 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -1.331 -2.723 -3.163 0.00 0.00 +0.131 A ATOM 22 F LIG 1 -1.964 -3.904 -3.261 0.00 0.00 -0.205 F BRANCH 16 25 ATOM 23 C LIG 1 -4.271 -2.857 0.354 0.00 0.00 -0.047 A ATOM 24 C LIG 1 -3.521 -2.290 -0.687 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -2.160 -2.597 -0.858 0.00 0.00 -0.015 A ATOM 26 C LIG 1 -1.573 -3.529 0.011 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -2.309 -4.099 1.050 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -3.649 -3.758 1.226 0.00 0.00 +0.003 A BRANCH 23 30 ATOM 29 C LIG 1 -5.858 -1.241 1.427 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -5.716 -2.474 0.547 0.00 0.00 +0.032 C ENDBRANCH 23 30 ENDBRANCH 16 25 ENDBRANCH 1 17 BRANCH 1 31 ATOM 31 O LIG 1 -1.986 0.195 -0.043 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -2.112 -0.572 0.540 0.00 0.00 +0.211 HD ENDBRANCH 1 31 BRANCH 1 33 ATOM 33 C LIG 1 -0.371 1.654 -0.921 0.00 0.00 +0.041 C BRANCH 33 34 ATOM 34 C LIG 1 -0.500 2.647 0.242 0.00 0.00 +0.022 C BRANCH 34 35 ATOM 35 C LIG 1 -0.368 4.090 -0.248 0.00 0.00 +0.107 C BRANCH 35 36 ATOM 36 N LIG 1 -0.364 5.025 0.851 0.00 0.00 -0.281 N ATOM 37 H LIG 1 0.495 5.264 1.325 0.00 0.00 +0.152 HD ATOM 38 C LIG 1 -1.505 5.493 1.430 0.00 0.00 +0.400 C ATOM 39 O LIG 1 -2.642 5.248 1.060 0.00 0.00 -0.226 OA BRANCH 38 40 ATOM 40 O LIG 1 -1.171 6.269 2.490 0.00 0.00 -0.454 OA ATOM 41 C LIG 1 -2.296 6.813 3.182 0.00 0.00 +0.282 C ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 11