REMARK Name = BDB029959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.513 0.273 2.941 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.061 0.512 3.829 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.855 0.156 2.170 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -1.890 -0.346 3.031 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -1.895 -1.348 3.234 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -2.729 1.221 1.568 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -6.271 -0.868 0.891 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -5.085 -0.155 1.119 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -4.087 -0.658 1.973 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -4.288 -1.887 2.600 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -3.349 -2.393 3.417 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -5.463 -2.605 2.383 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -5.712 -4.121 3.162 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.449 -2.101 1.536 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -8.951 1.826 -2.308 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -8.496 0.811 -1.392 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.293 0.784 -0.743 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -7.319 -0.369 0.013 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -8.514 -1.030 -0.172 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -9.198 -0.296 -1.020 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.569 -0.466 1.857 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.832 -0.526 2.559 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.078 -1.656 1.345 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.656 0.783 0.574 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 1.483 0.342 -0.645 0.00 0.00 +0.013 C ATOM 26 C LIG 1 2.969 0.135 -0.286 0.00 0.00 +0.027 C ATOM 27 C LIG 1 3.894 0.381 -1.483 0.00 0.00 +0.073 C ATOM 28 C LIG 1 3.783 1.834 -1.967 0.00 0.00 +0.022 C ATOM 29 C LIG 1 2.380 2.422 -1.806 0.00 0.00 +0.002 C ATOM 30 C LIG 1 1.304 1.342 -1.807 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 5.273 0.061 -1.146 0.00 0.00 -0.312 N ATOM 32 H LIG 1 5.794 0.730 -0.595 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.764 -1.231 -1.232 0.00 0.00 +0.216 C ATOM 34 O LIG 1 5.100 -2.140 -1.736 0.00 0.00 -0.276 OA BRANCH 33 35 ATOM 35 C LIG 1 7.185 -1.437 -0.653 0.00 0.00 +0.075 C ATOM 36 C LIG 1 7.449 -1.068 0.832 0.00 0.00 +0.013 C ATOM 37 C LIG 1 8.871 -0.652 0.409 0.00 0.00 +0.001 C ATOM 38 C LIG 1 8.316 -0.435 -1.012 0.00 0.00 +0.013 C ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8