REMARK Name = BDB037801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.158 -2.392 -0.097 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.681 -1.319 0.227 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.298 0.008 0.154 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.444 0.778 0.485 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.477 -0.038 0.760 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.089 0.424 -0.226 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.028 -0.723 0.235 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.990 -1.295 0.646 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.526 -2.095 -0.283 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.324 -2.908 -0.767 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.539 2.251 0.578 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.791 2.854 0.518 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -2.956 4.222 1.014 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -4.473 4.438 0.974 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.918 3.592 -0.203 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -4.008 2.355 -0.134 0.00 0.00 +0.075 C ATOM 17 C LIG 1 -3.807 1.818 -1.551 0.00 0.00 +0.028 C ATOM 18 O LIG 1 -0.533 2.942 0.733 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -2.471 4.441 2.395 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.145 4.631 3.494 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.870 -2.376 1.072 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.442 -2.151 2.478 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.282 -3.353 2.902 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.800 -4.088 1.791 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.221 -3.241 0.727 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.002 -2.616 0.061 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.431 -0.569 -0.154 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.771 -1.219 -0.854 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.256 0.357 0.434 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.861 1.167 1.264 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.679 0.363 -0.003 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.397 1.563 0.102 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.742 1.633 -0.296 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.365 0.472 -0.779 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.659 -0.728 -0.871 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.319 -0.786 -0.482 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.510 2.925 -0.165 0.00 0.00 +0.417 C ATOM 38 F LIG 1 7.749 4.026 -0.415 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.567 3.006 -1.022 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.027 3.097 1.081 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.327 0.785 -1.688 0.00 0.00 -0.001 C ATOM 42 C LIG 1 0.761 -0.011 -2.841 0.00 0.00 +0.004 C ATOM 43 C LIG 1 0.268 1.386 -2.583 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 0.045 -4.743 0.669 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.266 -3.745 -0.438 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8