REMARK Name = BDB041739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.005 2.433 -0.839 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.904 1.571 -1.468 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.717 0.212 -1.619 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.613 -0.154 -2.655 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.362 0.885 -3.043 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.765 -1.462 -3.340 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.368 -0.522 -0.903 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.906 0.339 0.262 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.088 1.864 -2.137 0.00 0.00 -0.218 N ATOM 10 C LIG 1 1.079 1.819 -0.170 0.00 0.00 +0.242 C ATOM 11 O LIG 1 2.113 2.432 0.128 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.226 -1.847 -0.451 0.00 0.00 -0.036 A ATOM 13 C LIG 1 -1.346 -1.907 0.407 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -1.873 -3.128 0.829 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -1.269 -4.311 0.391 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -0.158 -4.273 -0.453 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.363 -3.050 -0.869 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 -2.988 -3.250 1.684 0.00 0.00 -0.286 N ATOM 19 H LIG 1 -3.246 -4.195 1.938 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -3.752 -2.231 2.226 0.00 0.00 +0.214 C ATOM 21 O LIG 1 -3.612 -1.025 2.057 0.00 0.00 -0.276 OA ATOM 22 C LIG 1 -4.842 -2.762 3.125 0.00 0.00 +0.109 C ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 23 ATOM 23 C LIG 1 -3.036 2.900 -1.915 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -3.099 3.567 -0.684 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -4.059 4.560 -0.476 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.968 4.880 -1.485 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.929 4.198 -2.700 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -3.973 3.202 -2.914 0.00 0.00 +0.028 A ENDBRANCH 9 23 BRANCH 8 29 ATOM 29 N LIG 1 2.229 -0.113 0.733 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.976 0.561 0.583 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 2.362 -0.978 1.794 0.00 0.00 +0.245 C ATOM 32 O LIG 1 1.417 -1.519 2.353 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 3.751 -1.210 2.286 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.871 -1.051 1.458 0.00 0.00 +0.025 A ATOM 35 C LIG 1 6.165 -1.292 1.954 0.00 0.00 +0.056 A ATOM 36 C LIG 1 6.320 -1.685 3.292 0.00 0.00 +0.012 A ATOM 37 C LIG 1 5.206 -1.857 4.114 0.00 0.00 +0.001 A ATOM 38 C LIG 1 3.925 -1.626 3.611 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 7.371 -1.102 1.066 0.00 0.00 +0.417 C ATOM 40 F LIG 1 8.421 -1.898 1.410 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.840 0.175 1.100 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.113 -1.371 -0.244 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 8 29 BRANCH 1 44 ATOM 43 C LIG 1 0.993 3.980 -2.511 0.00 0.00 +0.025 C ATOM 44 C LIG 1 0.184 3.837 -1.228 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 7