REMARK Name = BDB040926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.666 -1.193 -0.446 0.00 0.00 -0.250 N ATOM 2 C LIG 1 -1.856 -0.658 0.533 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -1.301 -1.252 1.676 0.00 0.00 -0.255 N ATOM 4 C LIG 1 -0.448 -0.462 2.481 0.00 0.00 +0.242 C ATOM 5 C LIG 1 0.138 0.822 1.864 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.910 1.611 1.050 0.00 0.00 +0.083 C ATOM 7 O LIG 1 -0.044 -0.855 3.581 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.721 0.683 0.207 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -2.590 0.890 -0.893 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -2.979 2.149 -1.579 0.00 0.00 +0.068 C ATOM 11 N LIG 1 -3.102 -0.264 -1.322 0.00 0.00 -0.175 NA ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.318 2.717 0.185 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.403 4.047 0.638 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.159 5.091 -0.099 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.817 4.815 -1.290 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.355 5.819 -1.996 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.926 3.513 -1.758 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.364 2.468 -1.023 0.00 0.00 +0.007 A ENDBRANCH 6 12 BRANCH 5 19 ATOM 19 N LIG 1 1.324 0.388 1.111 0.00 0.00 -0.299 N ATOM 20 H LIG 1 1.195 -0.333 0.416 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.520 1.067 1.203 0.00 0.00 +0.245 C ATOM 22 O LIG 1 2.690 2.049 1.914 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 3.621 0.576 0.332 0.00 0.00 +0.037 A ATOM 24 C LIG 1 3.752 -0.776 -0.010 0.00 0.00 +0.025 A ATOM 25 C LIG 1 4.801 -1.201 -0.846 0.00 0.00 +0.056 A ATOM 26 C LIG 1 5.721 -0.252 -1.319 0.00 0.00 +0.012 A ATOM 27 C LIG 1 5.601 1.092 -0.964 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.557 1.505 -0.137 0.00 0.00 +0.013 A BRANCH 25 29 ATOM 29 C LIG 1 4.933 -2.660 -1.205 0.00 0.00 +0.417 C ATOM 30 F LIG 1 5.265 -3.433 -0.132 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.768 -3.179 -1.694 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.877 -2.905 -2.157 0.00 0.00 -0.166 F ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 3 33 ATOM 33 C LIG 1 -1.609 -2.581 2.197 0.00 0.00 +0.112 C ATOM 34 C LIG 1 -0.515 -3.587 1.869 0.00 0.00 +0.025 C ENDBRANCH 3 33 BRANCH 1 35 ATOM 35 C LIG 1 -3.046 -2.564 -0.728 0.00 0.00 +0.145 C BRANCH 35 37 ATOM 36 C LIG 1 -5.575 -2.365 -1.011 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -4.429 -2.951 -0.198 0.00 0.00 +0.020 C ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 7