REMARK Name = BDB040906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.599 0.895 1.256 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.121 0.629 -0.025 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.425 -0.017 -1.029 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.388 -0.340 -2.009 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -3.607 0.091 -1.650 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.031 -0.311 -0.937 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.654 0.589 0.151 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.399 0.849 -0.537 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.221 0.631 1.429 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.301 0.498 2.542 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.193 -1.810 -0.701 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.487 -2.521 0.305 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.264 -3.888 0.489 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.644 -4.553 -0.322 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.859 -5.863 -0.138 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.338 -3.878 -1.315 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.115 -2.513 -1.503 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.388 1.800 -0.166 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.724 1.585 -0.534 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.704 2.519 -0.192 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.353 3.679 0.496 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.020 3.916 0.830 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.036 2.983 0.492 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.022 0.221 0.518 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.189 0.054 1.506 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.068 0.346 -0.363 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.923 0.762 -1.508 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.413 -0.036 0.143 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.538 0.568 -0.433 0.00 0.00 +0.016 A ATOM 30 C LIG 1 6.828 0.232 -0.001 0.00 0.00 -0.050 A ATOM 31 C LIG 1 8.027 0.912 -0.593 0.00 0.00 +0.044 C ATOM 32 C LIG 1 6.978 -0.706 1.028 0.00 0.00 +0.003 A ATOM 33 C LIG 1 5.861 -1.324 1.592 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.579 -0.996 1.149 0.00 0.00 +0.013 A ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 36 ATOM 35 C LIG 1 -2.162 2.122 3.369 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -2.423 0.918 2.472 0.00 0.00 +0.112 C ENDBRANCH 1 36 BRANCH 4 37 ATOM 37 C LIG 1 -2.212 -1.108 -3.283 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 N LIG 1 -2.848 -2.417 -3.139 0.00 0.00 -0.325 NA ATOM 39 H LIG 1 -2.950 -2.837 -4.059 0.00 0.00 +0.119 HD ATOM 40 H LIG 1 -3.794 -2.251 -2.791 0.00 0.00 +0.119 HD ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 7