REMARK Name = BDB031975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.431 0.002 -1.226 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -2.424 0.136 -2.119 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.726 -0.822 -3.229 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -3.304 1.335 -2.029 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -4.206 1.478 -2.852 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -3.040 2.235 -1.001 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -3.827 3.466 -0.977 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.053 2.038 -0.022 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.252 0.945 -0.134 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -0.156 0.787 0.879 0.00 0.00 +0.251 C ATOM 11 N LIG 1 0.000 -0.481 1.388 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.567 -1.236 1.021 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 0.513 1.756 1.236 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 1.023 -0.800 2.330 0.00 0.00 +0.073 C ATOM 15 C LIG 1 1.582 -2.194 2.415 0.00 0.00 +0.024 C ATOM 16 C LIG 1 2.428 -1.080 1.873 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -1.899 2.977 1.004 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -0.906 3.061 1.280 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -2.647 2.927 2.221 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -2.222 3.712 3.307 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -1.095 4.431 3.198 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -2.928 3.760 4.506 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -4.102 3.024 4.628 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -5.176 3.079 6.406 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -4.565 2.255 3.561 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.845 2.215 2.360 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 -0.596 -1.105 -1.247 0.00 0.00 -0.455 OA BRANCH 27 30 ATOM 28 C LIG 1 2.526 -2.313 -2.662 0.00 0.00 +0.054 A ATOM 29 C LIG 1 1.286 -2.257 -2.027 0.00 0.00 +0.070 A ATOM 30 C LIG 1 0.602 -1.041 -1.929 0.00 0.00 +0.132 A ATOM 31 C LIG 1 1.159 0.116 -2.476 0.00 0.00 +0.066 A ATOM 32 C LIG 1 2.404 0.048 -3.103 0.00 0.00 +0.046 A ATOM 33 CL LIG 1 3.098 1.475 -3.772 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 3.093 -1.159 -3.195 0.00 0.00 +0.044 A BRANCH 28 35 ATOM 35 N LIG 1 3.256 -3.542 -2.752 0.00 0.00 -0.206 N ATOM 36 H LIG 1 2.666 -4.320 -3.052 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 4.051 -4.049 -1.353 0.00 0.00 +0.109 S ATOM 38 O LIG 1 4.803 -5.228 -1.701 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 3.116 -4.040 -0.255 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 5.801 -2.744 0.147 0.00 0.00 +0.129 C ATOM 41 N LIG 1 5.152 -2.799 -1.171 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 5.839 -2.876 -1.922 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9