REMARK Name = BDB000891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.390 1.108 -2.007 0.00 0.00 +0.123 A ATOM 2 C LIG 1 -2.334 -0.118 -2.678 0.00 0.00 +0.074 A ATOM 3 C LIG 1 -1.134 -0.717 -3.039 0.00 0.00 +0.079 A ATOM 4 C LIG 1 0.064 -0.055 -2.739 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.241 -0.731 -3.120 0.00 0.00 +0.135 A ATOM 6 N LIG 1 1.211 -1.942 -3.709 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 0.006 -2.465 -3.946 0.00 0.00 +0.223 A ATOM 8 C LIG 1 0.012 1.196 -2.071 0.00 0.00 +0.017 A ATOM 9 N LIG 1 -1.170 -1.906 -3.647 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.208 1.772 -1.712 0.00 0.00 +0.046 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 2.501 -0.118 -2.871 0.00 0.00 -0.284 N ATOM 12 H LIG 1 2.506 0.825 -3.246 0.00 0.00 +0.155 HD BRANCH 11 13 ATOM 13 C LIG 1 3.664 -0.798 -2.715 0.00 0.00 +0.120 A ATOM 14 N LIG 1 4.878 -0.192 -2.894 0.00 0.00 -0.264 N ATOM 15 H LIG 1 5.059 0.764 -3.175 0.00 0.00 +0.190 HD ATOM 16 N LIG 1 5.932 -0.993 -2.646 0.00 0.00 -0.177 NA ATOM 17 C LIG 1 5.367 -2.162 -2.306 0.00 0.00 +0.073 A ATOM 18 C LIG 1 3.956 -2.088 -2.337 0.00 0.00 +0.068 A BRANCH 17 19 ATOM 19 C LIG 1 6.216 -3.327 -1.929 0.00 0.00 +0.153 C BRANCH 19 20 ATOM 20 C LIG 1 6.838 -3.167 -0.548 0.00 0.00 +0.223 C ATOM 21 N LIG 1 7.475 -1.954 -0.363 0.00 0.00 -0.283 N ATOM 22 H LIG 1 7.370 -1.277 -1.126 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 6.796 -4.087 0.266 0.00 0.00 -0.275 OA BRANCH 21 24 ATOM 24 C LIG 1 8.146 -1.484 0.784 0.00 0.00 +0.072 A ATOM 25 C LIG 1 8.626 -0.169 0.753 0.00 0.00 +0.179 A ATOM 26 F LIG 1 8.441 0.580 -0.347 0.00 0.00 -0.201 F ATOM 27 C LIG 1 9.289 0.374 1.848 0.00 0.00 +0.160 A ATOM 28 F LIG 1 9.732 1.637 1.806 0.00 0.00 -0.202 F ATOM 29 C LIG 1 9.493 -0.382 2.995 0.00 0.00 +0.041 A ATOM 30 C LIG 1 9.029 -1.695 3.039 0.00 0.00 +0.005 A ATOM 31 C LIG 1 8.357 -2.244 1.938 0.00 0.00 +0.026 A ENDBRANCH 21 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 32 ATOM 32 O LIG 1 -3.652 1.532 -1.708 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.829 2.573 -0.743 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -3.603 2.093 0.694 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -4.522 0.929 1.099 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -5.952 1.296 1.091 0.00 0.00 -0.300 NA BRANCH 36 37 ATOM 37 C LIG 1 -6.324 2.040 2.305 0.00 0.00 +0.084 C BRANCH 37 39 ATOM 38 C LIG 1 -8.046 3.449 3.495 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -7.758 2.586 2.275 0.00 0.00 +0.012 C ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 -6.797 0.106 0.831 0.00 0.00 +0.112 C BRANCH 40 41 ATOM 41 C LIG 1 -6.904 -0.970 1.929 0.00 0.00 +0.171 C BRANCH 41 42 ATOM 42 O LIG 1 -5.659 -1.622 2.155 0.00 0.00 -0.394 OA ATOM 43 H LIG 1 -5.809 -2.288 2.847 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 15