REMARK Name = BDB044481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.075 -2.369 1.370 0.00 0.00 +0.108 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.003 -2.553 0.386 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.004 -3.398 -0.173 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.125 -1.757 0.375 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.307 -0.871 1.208 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.098 -2.007 -0.807 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.385 -1.430 -0.428 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.411 -0.409 -0.386 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.202 -2.074 0.477 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.043 -3.250 0.803 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.354 -1.216 1.041 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -4.836 -0.130 1.876 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -4.724 -0.296 2.864 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -4.183 0.969 1.413 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -4.014 1.221 0.228 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -3.730 1.689 2.461 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -2.902 2.861 2.249 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -1.581 2.497 1.560 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -3.661 3.950 1.482 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -2.586 3.385 3.660 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.311 -0.796 -0.086 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.597 -0.174 0.404 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -8.647 -0.976 0.875 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -9.846 -0.392 1.295 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.000 0.992 1.253 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.954 1.799 0.803 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.757 1.218 0.383 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -1.566 -1.307 -2.064 0.00 0.00 +0.082 C BRANCH 28 29 ATOM 29 C LIG 1 -0.563 -2.158 -2.845 0.00 0.00 +0.222 C ATOM 30 N LIG 1 0.363 -1.264 -3.587 0.00 0.00 -0.264 NA ATOM 31 C LIG 1 0.132 -1.561 -4.816 0.00 0.00 +0.126 C ATOM 32 C LIG 1 -0.866 -2.631 -4.943 0.00 0.00 +0.126 C ATOM 33 N LIG 1 -1.295 -3.028 -3.798 0.00 0.00 -0.264 NA ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 2.223 -1.489 0.784 0.00 0.00 +0.213 C BRANCH 34 35 ATOM 35 C LIG 1 1.825 -0.007 0.611 0.00 0.00 +0.349 C ATOM 36 F LIG 1 0.938 0.089 -0.424 0.00 0.00 -0.192 F ATOM 37 F LIG 1 1.176 0.425 1.727 0.00 0.00 -0.192 F BRANCH 35 40 ATOM 38 N LIG 1 3.584 0.747 -0.945 0.00 0.00 -0.299 N ATOM 39 H LIG 1 2.953 0.371 -1.657 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 3.068 0.864 0.332 0.00 0.00 +0.286 C ATOM 41 O LIG 1 3.577 1.591 1.191 0.00 0.00 -0.269 OA BRANCH 38 42 ATOM 42 C LIG 1 4.605 1.659 -1.460 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 3.847 2.572 -2.449 0.00 0.00 +0.234 C ATOM 44 N LIG 1 4.360 3.840 -2.599 0.00 0.00 -0.308 N ATOM 45 H LIG 1 5.178 4.131 -2.078 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 2.864 2.176 -3.079 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 3.745 4.782 -3.510 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 4.650 5.951 -3.813 0.00 0.00 +0.058 A ATOM 49 N LIG 1 5.540 5.798 -4.828 0.00 0.00 -0.258 NA ATOM 50 C LIG 1 6.362 6.837 -5.099 0.00 0.00 +0.111 A ATOM 51 C LIG 1 6.355 8.027 -4.395 0.00 0.00 +0.020 A ATOM 52 C LIG 1 5.450 8.164 -3.347 0.00 0.00 +0.003 A ATOM 53 C LIG 1 4.585 7.113 -3.047 0.00 0.00 +0.025 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 5.740 0.873 -2.158 0.00 0.00 +0.015 C ATOM 55 C LIG 1 6.833 1.803 -2.702 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 7.002 0.296 0.033 0.00 0.00 +0.004 C ATOM 57 C LIG 1 6.363 -0.217 -1.252 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 35 40 ENDBRANCH 34 35 BRANCH 34 58 ATOM 58 O LIG 1 2.646 -2.083 -0.465 0.00 0.00 -0.383 OA ATOM 59 H LIG 1 1.912 -1.937 -1.095 0.00 0.00 +0.210 HD ENDBRANCH 34 58 ENDBRANCH 1 34 BRANCH 1 60 ATOM 60 C LIG 1 1.640 -3.746 1.804 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 0.721 -4.552 2.753 0.00 0.00 -0.009 C ATOM 62 C LIG 1 1.501 -5.716 3.383 0.00 0.00 +0.003 C ATOM 63 C LIG 1 0.680 -6.458 4.443 0.00 0.00 +0.000 C ATOM 64 C LIG 1 -0.828 -6.411 4.195 0.00 0.00 +0.000 C ATOM 65 C LIG 1 -1.148 -6.330 2.710 0.00 0.00 +0.000 C ATOM 66 C LIG 1 -0.552 -5.080 2.059 0.00 0.00 +0.003 C ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 23