REMARK Name = BDB009675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.209 0.781 -0.754 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.722 -0.020 0.086 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.195 0.466 0.044 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.248 1.976 0.272 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.353 2.777 -0.680 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.134 4.165 -0.009 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.039 2.162 -0.878 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.979 2.897 -1.198 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.668 -1.519 -0.224 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.260 -2.425 0.770 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.207 -3.795 0.506 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.565 -4.272 -0.752 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.494 -5.959 -1.079 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.977 -3.390 -1.748 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.030 -2.020 -1.485 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.108 -0.232 1.053 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.272 -0.875 0.602 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.118 -1.523 1.504 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.537 -2.307 0.929 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.822 -1.539 2.864 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.672 -0.902 3.326 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.821 -0.252 2.429 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.620 0.281 -0.879 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 1.455 -0.390 -3.357 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.190 0.437 -2.315 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.596 0.929 0.157 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.228 -0.052 1.083 0.00 0.00 -0.177 NA BRANCH 27 28 ATOM 28 S LIG 1 2.736 -0.115 2.699 0.00 0.00 +0.029 S ATOM 29 O LIG 1 3.272 -1.310 3.315 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 1.319 0.177 2.769 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 3.620 1.278 3.366 0.00 0.00 +0.215 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 C LIG 1 3.865 -1.245 0.517 0.00 0.00 +0.080 C ATOM 33 C LIG 1 4.950 -1.156 -0.521 0.00 0.00 +0.022 C ATOM 34 C LIG 1 5.285 -1.599 0.869 0.00 0.00 +0.022 C ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.976 3.076 -2.061 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.535 1.902 -2.807 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -1.903 1.042 -3.394 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.879 1.850 -2.759 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.117 1.073 -3.308 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11