REMARK Name = BDB037865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.301 2.301 -0.003 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.098 1.234 -0.447 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.633 -0.063 -0.591 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.763 -0.873 -0.871 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.858 -0.103 -0.959 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.798 -0.438 -0.412 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.673 0.818 -0.577 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.430 1.173 -0.799 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.081 2.047 0.150 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.830 2.808 0.777 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.782 -2.341 -1.050 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.941 -3.046 -0.756 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -4.256 -2.516 -0.361 0.00 0.00 +0.213 C ATOM 14 C LIG 1 -5.181 -3.740 -0.423 0.00 0.00 +0.202 C ATOM 15 F LIG 1 -5.712 -3.835 -1.678 0.00 0.00 -0.242 F ATOM 16 C LIG 1 -4.250 -4.924 -0.214 0.00 0.00 +0.059 C ATOM 17 C LIG 1 -2.992 -4.483 -0.942 0.00 0.00 +0.112 C ATOM 18 O LIG 1 -0.773 -2.938 -1.428 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -4.263 -1.961 1.008 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -4.295 -1.546 2.093 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 0.908 -1.148 0.936 0.00 0.00 -0.037 A ATOM 22 C LIG 1 1.476 -2.438 0.963 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.626 -3.134 2.164 0.00 0.00 +0.038 A ATOM 24 C LIG 1 1.213 -2.546 3.350 0.00 0.00 +0.123 A ATOM 25 F LIG 1 1.357 -3.211 4.503 0.00 0.00 -0.205 F ATOM 26 C LIG 1 0.653 -1.276 3.357 0.00 0.00 +0.038 A ATOM 27 C LIG 1 0.504 -0.577 2.156 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -3.404 2.194 -1.172 0.00 0.00 +0.114 C ATOM 29 C LIG 1 -4.209 2.732 0.010 0.00 0.00 +0.055 C ATOM 30 C LIG 1 -5.308 3.681 -0.465 0.00 0.00 +0.162 C ATOM 31 O LIG 1 -5.048 4.263 -1.742 0.00 0.00 -0.380 OA ATOM 32 C LIG 1 -3.677 4.575 -1.952 0.00 0.00 +0.162 C ATOM 33 C LIG 1 -2.885 3.286 -2.120 0.00 0.00 +0.055 C ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 3.060 0.637 -0.143 0.00 0.00 -0.299 N ATOM 35 H LIG 1 3.404 1.309 0.536 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.931 -0.175 -0.825 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.611 -0.803 -1.828 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 5.323 -0.246 -0.304 0.00 0.00 +0.037 A ATOM 39 C LIG 1 6.354 -0.570 -1.197 0.00 0.00 +0.025 A ATOM 40 C LIG 1 7.684 -0.660 -0.754 0.00 0.00 +0.056 A ATOM 41 C LIG 1 7.965 -0.417 0.599 0.00 0.00 +0.012 A ATOM 42 C LIG 1 6.938 -0.113 1.495 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.619 -0.032 1.048 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 8.790 -0.979 -1.729 0.00 0.00 +0.417 C ATOM 45 F LIG 1 9.904 -1.487 -1.131 0.00 0.00 -0.166 F ATOM 46 F LIG 1 9.205 0.121 -2.415 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.425 -1.894 -2.670 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -1.107 3.285 2.123 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -0.791 3.511 0.651 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8