REMARK Name = BDB037625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.392 1.610 -1.283 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.047 1.464 -1.038 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.049 2.425 -0.830 0.00 0.00 -0.255 N ATOM 4 C LIG 1 1.273 1.946 -0.689 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.583 0.522 -1.217 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.509 -0.508 -0.817 0.00 0.00 +0.084 C ATOM 7 O LIG 1 2.184 2.645 -0.227 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.838 0.099 -0.989 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.119 -0.505 -1.070 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.063 0.435 -1.255 0.00 0.00 -0.165 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.580 -1.024 0.617 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.380 -0.212 1.748 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.468 -0.747 3.036 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.764 -2.093 3.204 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.849 -2.602 4.440 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.974 -2.917 2.108 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.882 -2.385 0.822 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 9 18 ATOM 18 C LIG 1 -2.424 -1.945 -0.980 0.00 0.00 +0.268 C ATOM 19 N LIG 1 -3.600 -2.335 -0.352 0.00 0.00 -0.280 N ATOM 20 C LIG 1 -4.595 -1.480 0.312 0.00 0.00 +0.179 C ATOM 21 C LIG 1 -5.629 -2.484 0.853 0.00 0.00 +0.039 C ATOM 22 C LIG 1 -5.500 -3.675 -0.086 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -4.007 -3.725 -0.354 0.00 0.00 +0.109 C ATOM 24 O LIG 1 -1.643 -2.783 -1.433 0.00 0.00 -0.268 OA BRANCH 20 25 ATOM 25 C LIG 1 -4.061 -0.664 1.424 0.00 0.00 +0.085 C ATOM 26 N LIG 1 -3.662 -0.021 2.307 0.00 0.00 -0.195 NA ENDBRANCH 20 25 ENDBRANCH 9 18 BRANCH 5 27 ATOM 27 N LIG 1 2.944 0.156 -0.817 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.337 0.682 -0.045 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.598 -0.921 -1.360 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.095 -1.644 -2.212 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.963 -1.207 -0.838 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.792 -0.203 -0.319 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.074 -0.516 0.166 0.00 0.00 +0.056 A ATOM 34 C LIG 1 7.521 -1.845 0.103 0.00 0.00 +0.012 A ATOM 35 C LIG 1 6.704 -2.844 -0.427 0.00 0.00 +0.001 A ATOM 36 C LIG 1 5.430 -2.525 -0.899 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 7.973 0.572 0.703 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.908 0.113 1.581 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.287 1.543 1.367 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.662 1.206 -0.283 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 5 27 BRANCH 3 41 ATOM 41 C LIG 1 -0.281 3.800 -0.388 0.00 0.00 +0.112 C ATOM 42 C LIG 1 -0.479 3.895 1.119 0.00 0.00 +0.025 C ENDBRANCH 3 41 BRANCH 1 43 ATOM 43 C LIG 1 -3.144 2.770 -1.726 0.00 0.00 +0.145 C BRANCH 43 45 ATOM 44 C LIG 1 -4.692 4.647 -1.092 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -3.938 3.423 -0.600 0.00 0.00 +0.020 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 9