REMARK Name = BDB029903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.069 -0.756 0.088 0.00 0.00 +0.045 S ATOM 2 O LIG 1 1.227 -1.956 -0.712 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 1.169 0.559 -0.499 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 2.243 -0.840 1.327 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 2.483 0.118 1.635 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 3.521 -1.578 0.909 0.00 0.00 -0.228 N ATOM 7 H LIG 1 3.379 -2.343 0.244 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 4.673 -0.811 0.879 0.00 0.00 +0.262 C ATOM 9 O LIG 1 4.715 0.297 1.412 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 5.859 -1.364 0.173 0.00 0.00 +0.075 A ATOM 11 C LIG 1 5.832 -2.587 -0.493 0.00 0.00 +0.154 A ATOM 12 F LIG 1 4.708 -3.321 -0.524 0.00 0.00 -0.203 F ATOM 13 C LIG 1 6.974 -3.061 -1.139 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 6.944 -4.577 -1.959 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 8.156 -2.319 -1.128 0.00 0.00 +0.033 A ATOM 16 C LIG 1 8.207 -1.086 -0.466 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.050 -0.620 0.182 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 9.420 -0.282 -0.426 0.00 0.00 +0.089 A ATOM 19 N LIG 1 9.522 0.876 0.312 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 10.739 1.325 0.105 0.00 0.00 +0.199 A ATOM 21 N LIG 1 11.430 0.506 -0.737 0.00 0.00 -0.339 N ATOM 22 C LIG 1 12.787 0.702 -1.178 0.00 0.00 +0.150 C ATOM 23 C LIG 1 10.605 -0.528 -1.088 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 -0.444 -0.897 1.034 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -2.676 1.121 1.880 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -1.302 1.562 1.325 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -0.666 0.295 1.954 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -1.922 0.193 2.856 0.00 0.00 +0.027 C BRANCH 25 31 ATOM 29 N LIG 1 -4.927 0.257 -0.944 0.00 0.00 -0.284 N ATOM 30 C LIG 1 -4.188 1.060 -0.092 0.00 0.00 +0.302 C ATOM 31 N LIG 1 -3.525 0.390 0.910 0.00 0.00 -0.296 N ATOM 32 H LIG 1 -4.024 -0.423 1.242 0.00 0.00 +0.151 HD ATOM 33 O LIG 1 -4.116 2.280 -0.207 0.00 0.00 -0.253 OA ATOM 34 C LIG 1 -4.975 -1.198 -0.892 0.00 0.00 +0.134 C BRANCH 29 35 ATOM 35 C LIG 1 -5.840 0.912 -1.879 0.00 0.00 +0.144 C BRANCH 35 39 ATOM 36 C LIG 1 -9.920 0.814 -0.434 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -9.003 1.717 0.103 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -7.687 1.748 -0.370 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -7.270 0.880 -1.389 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -8.194 -0.026 -1.923 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -9.507 -0.055 -1.447 0.00 0.00 +0.046 A BRANCH 36 43 ATOM 42 C LIG 1 -11.707 1.567 0.938 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -11.229 0.678 -0.064 0.00 0.00 -0.495 OA ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10