REMARK Name = BDB026193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.003 0.550 0.884 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.517 -0.448 0.004 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.854 -0.576 -0.236 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.768 0.288 0.387 0.00 0.00 +0.027 A ATOM 5 C LIG 1 1.276 1.264 1.262 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.115 2.088 1.909 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.089 1.400 1.512 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.154 3.253 0.594 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.533 1.907 0.982 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.979 1.424 2.320 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -4.752 2.382 3.402 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.310 0.131 2.611 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.770 0.143 2.458 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.404 0.622 1.103 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.985 1.953 0.803 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.199 0.137 0.126 0.00 0.00 +0.043 A ATOM 17 S LIG 1 4.149 1.451 -0.423 0.00 0.00 -0.052 S ATOM 18 C LIG 1 5.554 0.438 -0.496 0.00 0.00 +0.161 A ATOM 19 N LIG 1 5.324 -0.805 -0.127 0.00 0.00 -0.233 NA ATOM 20 C LIG 1 3.997 -0.984 0.209 0.00 0.00 +0.129 A BRANCH 18 21 ATOM 21 N LIG 1 6.781 0.879 -0.885 0.00 0.00 -0.305 N ATOM 22 C LIG 1 7.029 2.204 -1.448 0.00 0.00 +0.135 C ATOM 23 C LIG 1 8.295 2.176 -2.322 0.00 0.00 +0.179 C ATOM 24 O LIG 1 9.475 1.766 -1.619 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 9.215 0.817 -0.573 0.00 0.00 +0.179 C ATOM 26 C LIG 1 7.938 -0.014 -0.775 0.00 0.00 +0.135 C ENDBRANCH 18 21 ENDBRANCH 4 16 BRANCH 2 27 ATOM 27 N LIG 1 -1.507 -1.258 -0.592 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.443 -0.988 -0.293 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.341 -2.276 -1.495 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.292 -2.691 -1.970 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.638 -2.859 -1.942 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -3.519 -3.646 -1.085 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.664 -4.140 -1.598 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -5.033 -3.886 -3.014 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -6.077 -4.318 -3.483 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.135 -3.145 -3.739 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -4.377 -2.986 -4.711 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -2.962 -2.648 -3.228 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -3.109 -3.909 0.329 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.177 -2.780 1.079 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.916 -4.816 0.940 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.846 -4.386 0.430 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6