REMARK Name = BDB041803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.046 0.183 0.208 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.201 1.144 -0.121 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.331 0.576 -1.028 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.158 1.378 -1.488 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.500 -0.814 -1.187 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.608 -1.654 -0.505 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.587 -3.044 -0.359 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.889 -3.386 0.764 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.156 -2.305 1.027 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.531 -1.212 0.232 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.518 0.013 -1.210 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.423 0.051 -0.331 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.900 0.168 -0.803 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.102 0.257 -2.190 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.020 0.241 -3.071 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.280 0.127 -2.585 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.925 -0.092 -0.663 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 5.112 -0.782 -1.702 0.00 0.00 +0.244 C ATOM 19 N LIG 1 3.779 -1.037 -1.397 0.00 0.00 -0.296 N ATOM 20 C LIG 1 3.376 -2.436 -1.366 0.00 0.00 +0.132 C ATOM 21 O LIG 1 5.924 -1.660 -1.996 0.00 0.00 -0.270 OA BRANCH 18 24 ATOM 22 C LIG 1 5.462 2.920 -2.740 0.00 0.00 +0.035 C ATOM 23 C LIG 1 5.103 1.479 -2.577 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.589 0.629 -1.650 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 6.703 0.887 -0.670 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.196 1.292 0.656 0.00 0.00 -0.297 NA ATOM 27 C LIG 1 7.338 1.646 1.548 0.00 0.00 +0.097 C ATOM 28 C LIG 1 7.149 0.348 2.261 0.00 0.00 +0.043 C ATOM 29 C LIG 1 7.157 0.288 3.749 0.00 0.00 +0.171 C ATOM 30 O LIG 1 8.219 -0.712 3.715 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 8.236 -0.676 2.257 0.00 0.00 +0.171 C ATOM 32 C LIG 1 5.888 0.102 1.500 0.00 0.00 +0.097 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -4.024 -4.077 -1.228 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.341 -5.337 -0.699 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.750 -6.367 -1.548 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.818 -6.153 -2.924 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.459 -4.915 -3.457 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.053 -3.880 -2.612 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.889 1.661 1.074 0.00 0.00 -0.297 N ATOM 40 H LIG 1 -4.907 1.725 1.051 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.272 2.554 1.937 0.00 0.00 +0.282 C ATOM 42 O LIG 1 -2.066 2.776 1.903 0.00 0.00 -0.267 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.206 3.243 2.906 0.00 0.00 +0.216 A ATOM 44 N LIG 1 -3.674 4.111 3.787 0.00 0.00 -0.219 NA ATOM 45 C LIG 1 -4.539 4.729 4.631 0.00 0.00 +0.147 A ATOM 46 C LIG 1 -5.901 4.466 4.597 0.00 0.00 +0.052 A ATOM 47 C LIG 1 -6.338 3.560 3.656 0.00 0.00 +0.115 A ATOM 48 N LIG 1 -5.519 2.933 2.796 0.00 0.00 -0.232 NA BRANCH 45 49 ATOM 49 C LIG 1 -4.002 5.705 5.668 0.00 0.00 +0.434 C ATOM 50 F LIG 1 -4.840 6.767 5.862 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -3.857 5.128 6.895 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -2.792 6.244 5.354 0.00 0.00 -0.164 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -5.780 -1.245 -1.761 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -5.900 -0.979 -3.258 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11