REMARK Name = BDB054898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.660 1.670 0.894 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.494 1.197 0.275 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.759 1.768 0.552 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.838 2.814 1.476 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.317 3.292 2.093 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.560 2.724 1.801 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.125 1.268 1.075 0.00 0.00 +0.249 C ATOM 8 N LIG 1 2.871 1.032 0.551 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.791 0.278 -0.124 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.415 2.088 1.940 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 4.119 -1.941 0.403 0.00 0.00 +0.134 A ATOM 12 C LIG 1 5.135 -0.922 0.203 0.00 0.00 +0.042 A ATOM 13 C LIG 1 6.256 -1.522 -0.391 0.00 0.00 +0.042 A ATOM 14 C LIG 1 7.441 -0.822 -0.683 0.00 0.00 +0.017 A ATOM 15 C LIG 1 7.512 0.531 -0.364 0.00 0.00 +0.002 A ATOM 16 C LIG 1 6.424 1.169 0.213 0.00 0.00 +0.014 A ATOM 17 S LIG 1 5.911 -3.181 -0.672 0.00 0.00 +0.014 S ATOM 18 C LIG 1 5.230 0.470 0.485 0.00 0.00 +0.049 A ATOM 19 N LIG 1 4.394 -3.159 -0.041 0.00 0.00 -0.195 NA BRANCH 11 20 ATOM 20 N LIG 1 2.930 -1.700 0.999 0.00 0.00 -0.342 N ATOM 21 H LIG 1 2.884 -1.010 1.747 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 2.420 -2.541 1.261 0.00 0.00 +0.144 HD ENDBRANCH 11 20 ENDBRANCH 7 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -2.002 1.226 -0.099 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 N LIG 1 -2.475 0.045 0.587 0.00 0.00 -0.295 N ATOM 25 H LIG 1 -2.094 -0.145 1.507 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 -3.587 -0.701 0.335 0.00 0.00 +0.304 C ATOM 27 N LIG 1 -4.225 -0.438 -0.847 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -3.737 0.161 -1.492 0.00 0.00 +0.156 HD ATOM 29 O LIG 1 -3.920 -1.532 1.173 0.00 0.00 -0.252 OA BRANCH 27 30 ATOM 30 C LIG 1 -5.426 -1.007 -1.320 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -6.227 -1.874 -0.573 0.00 0.00 +0.064 A ATOM 32 C LIG 1 -7.403 -2.382 -1.123 0.00 0.00 +0.160 A ATOM 33 F LIG 1 -8.164 -3.212 -0.395 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -7.791 -2.035 -2.410 0.00 0.00 +0.159 A ATOM 35 F LIG 1 -8.922 -2.526 -2.933 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -7.009 -1.171 -3.166 0.00 0.00 +0.043 A ATOM 37 C LIG 1 -5.829 -0.657 -2.620 0.00 0.00 +0.026 A ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 6