REMARK Name = BDB064846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.142 -0.238 -2.062 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.879 0.877 -1.679 0.00 0.00 +0.136 A ATOM 3 F LIG 1 -0.546 2.102 -2.110 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.980 0.737 -0.838 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.378 -0.531 -0.382 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -1.640 -1.654 -0.793 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -0.531 -1.510 -1.635 0.00 0.00 +0.016 A ENDROOT BRANCH 1 16 ATOM 8 C LIG 1 5.814 0.700 -3.526 0.00 0.00 +0.029 C ATOM 9 C LIG 1 4.592 0.150 -2.788 0.00 0.00 +0.091 C ATOM 10 N LIG 1 4.664 0.441 -1.339 0.00 0.00 -0.289 N ATOM 11 C LIG 1 5.420 -0.410 -0.526 0.00 0.00 +0.282 C ATOM 12 O LIG 1 6.257 -1.164 -1.028 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 3.768 1.506 -0.878 0.00 0.00 +0.127 C ATOM 14 C LIG 1 2.311 1.121 -1.168 0.00 0.00 +0.127 C ATOM 15 N LIG 1 2.137 0.580 -2.530 0.00 0.00 -0.294 N ATOM 16 C LIG 1 1.016 -0.116 -2.963 0.00 0.00 +0.249 C ATOM 17 O LIG 1 0.943 -0.690 -4.047 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.292 0.707 -3.429 0.00 0.00 +0.130 C BRANCH 11 19 ATOM 19 C LIG 1 5.206 -0.411 0.911 0.00 0.00 +0.191 A ATOM 20 O LIG 1 3.975 -0.123 1.440 0.00 0.00 -0.444 OA ATOM 21 C LIG 1 4.065 -0.265 2.788 0.00 0.00 +0.171 A ATOM 22 BR LIG 1 2.624 0.041 3.990 0.00 0.00 -0.008 Br ATOM 23 C LIG 1 5.330 -0.665 3.145 0.00 0.00 +0.058 A ATOM 24 C LIG 1 6.061 -0.777 1.937 0.00 0.00 +0.056 A ENDBRANCH 11 19 ENDBRANCH 1 16 BRANCH 5 25 ATOM 25 C LIG 1 -3.542 -0.629 0.505 0.00 0.00 +0.139 A ATOM 26 N LIG 1 -4.159 -1.802 0.873 0.00 0.00 -0.338 N ATOM 27 H LIG 1 -3.895 -2.726 0.570 0.00 0.00 +0.167 HD ATOM 28 C LIG 1 -5.212 -1.511 1.703 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -5.186 -0.124 1.826 0.00 0.00 +0.102 A ATOM 30 C LIG 1 -6.159 0.497 2.631 0.00 0.00 +0.064 A ATOM 31 C LIG 1 -7.120 -0.302 3.280 0.00 0.00 +0.015 A ATOM 32 C LIG 1 -7.113 -1.690 3.131 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -6.154 -2.327 2.336 0.00 0.00 +0.028 A ATOM 34 N LIG 1 -4.166 0.393 1.060 0.00 0.00 -0.227 NA BRANCH 30 35 ATOM 35 C LIG 1 -6.160 1.962 2.810 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -5.144 2.614 2.998 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -7.388 2.571 2.765 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -8.183 2.111 2.345 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -7.367 3.583 2.742 0.00 0.00 +0.145 HD ENDBRANCH 30 35 ENDBRANCH 5 25 TORSDOF 4