REMARK Name = BDB009790 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.056 -0.479 -1.069 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.554 -0.171 0.254 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.004 0.386 0.180 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.101 1.447 -0.918 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.645 0.905 -2.277 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.667 2.067 -3.293 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.209 0.384 -2.147 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.627 0.630 -3.016 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.509 -1.356 1.219 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.121 -2.582 0.908 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.071 -3.651 1.804 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.416 -3.499 3.022 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.359 -4.816 4.129 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.192 -2.289 3.350 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.147 -1.222 2.452 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.519 0.972 1.493 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.752 0.533 2.009 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.251 1.066 3.197 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.768 0.523 3.806 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.534 2.039 3.889 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.312 2.485 3.388 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.810 1.959 2.196 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.410 -1.104 -1.059 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 1.598 -1.974 -2.295 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.734 -3.192 -2.527 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.182 -3.356 -2.168 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.575 -0.077 -0.907 0.00 0.00 +0.137 C BRANCH 27 28 ATOM 28 N LIG 1 3.034 0.010 0.509 0.00 0.00 -0.119 NA BRANCH 28 29 ATOM 29 S LIG 1 3.192 1.520 1.209 0.00 0.00 +0.036 S ATOM 30 O LIG 1 3.730 1.321 2.539 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 1.927 2.206 1.035 0.00 0.00 -0.158 OA BRANCH 29 33 ATOM 32 C LIG 1 4.622 3.803 0.669 0.00 0.00 +0.029 C ATOM 33 C LIG 1 4.429 2.361 0.204 0.00 0.00 +0.182 C ENDBRANCH 29 33 ENDBRANCH 28 29 BRANCH 28 34 ATOM 34 C LIG 1 4.125 -0.892 0.801 0.00 0.00 +0.435 C ATOM 35 F LIG 1 3.816 -2.133 0.337 0.00 0.00 -0.189 F ATOM 36 F LIG 1 5.226 -0.502 0.118 0.00 0.00 -0.189 F ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -2.488 -0.273 -2.813 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -3.939 0.062 -3.013 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -4.436 0.557 -4.011 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -4.695 -0.215 -1.934 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -5.595 0.083 -2.197 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12