REMARK Name = BDB064304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.493 0.836 -1.419 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.260 -0.304 -0.703 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.780 0.154 -0.667 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.540 1.708 -0.495 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.460 1.970 -1.488 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.046 2.824 -1.219 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.443 -0.568 0.535 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.069 -0.296 1.866 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -1.103 0.592 2.134 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.636 -0.950 2.960 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -3.593 -1.929 2.748 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -4.298 -2.746 4.084 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -3.969 -2.260 1.453 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.393 -1.596 0.362 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 0.054 -1.713 -1.193 0.00 0.00 -0.040 A ATOM 16 C LIG 1 0.214 -2.742 -0.247 0.00 0.00 +0.024 A ATOM 17 C LIG 1 0.531 -4.040 -0.649 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 0.741 -5.273 0.531 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 0.688 -4.341 -1.998 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.528 -3.336 -2.949 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.215 -2.033 -2.550 0.00 0.00 +0.004 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.689 0.231 -0.536 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.465 -0.668 -0.956 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 1.771 1.256 -0.650 0.00 0.00 +0.235 C ATOM 25 O LIG 1 1.907 2.402 -0.225 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.639 -0.993 0.146 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.930 0.230 0.135 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.466 1.346 0.776 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.702 1.256 1.423 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.409 0.049 1.431 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.876 -1.078 0.791 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 4.614 -3.320 -0.395 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.019 -2.032 -0.511 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.717 0.009 2.130 0.00 0.00 +0.337 C ATOM 35 O LIG 1 8.249 0.940 2.705 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.301 -1.202 2.076 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 9.138 -1.077 2.571 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.453 -0.179 -2.061 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -3.872 0.139 -2.255 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -4.333 0.281 -1.361 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -3.963 1.012 -2.772 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -2.633 2.770 -0.771 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.644 3.183 0.341 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -4.744 2.142 0.573 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.938 3.492 1.670 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.347 4.480 -0.131 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11