REMARK Name = BDB031425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.942 -0.538 0.344 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.316 0.672 0.680 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.039 0.915 0.192 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.224 2.116 0.353 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.087 1.936 -0.405 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.028 0.572 -0.950 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.544 3.079 1.023 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.341 0.025 -0.612 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.961 -1.149 -0.977 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.342 -2.026 -1.778 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.245 -1.435 -0.507 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.368 0.638 -2.446 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.625 0.859 -3.422 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.298 0.946 -4.780 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.029 0.835 -5.183 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.430 0.946 -6.852 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.034 0.649 -4.240 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.705 0.560 -2.884 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.799 -0.158 2.091 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.345 -0.898 0.826 0.00 0.00 +0.085 C ATOM 21 C LIG 1 6.362 -0.672 -0.296 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.367 -2.294 1.150 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.643 -2.454 1.781 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.046 -0.052 -0.164 0.00 0.00 -0.345 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.169 -1.467 -0.228 0.00 0.00 +0.192 C BRANCH 25 26 ATOM 26 C LIG 1 -2.349 -1.873 0.591 0.00 0.00 +0.111 C ATOM 27 C LIG 1 -3.376 -2.836 0.034 0.00 0.00 +0.034 C ATOM 28 C LIG 1 -3.749 -1.402 0.297 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 29 S LIG 1 -1.880 -2.209 2.305 0.00 0.00 -0.026 S ATOM 30 O LIG 1 -0.982 -1.149 2.722 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 -1.440 -3.591 2.323 0.00 0.00 -0.174 OA ATOM 32 C LIG 1 -3.325 -2.097 3.316 0.00 0.00 +0.194 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 33 ATOM 33 C LIG 1 -0.997 2.908 -0.417 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -2.156 2.581 0.502 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -3.386 2.454 -0.066 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -4.423 2.177 0.761 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -4.296 2.004 2.130 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -5.657 1.613 3.099 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -3.037 2.136 2.697 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -1.952 2.436 1.876 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9