REMARK Name = BDB010908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.846 0.636 -0.364 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.902 -0.215 -0.063 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -2.752 0.561 0.706 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -3.876 0.119 1.289 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -4.117 -1.166 1.045 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -3.379 -2.013 0.290 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.313 1.838 0.781 0.00 0.00 -0.209 NA ATOM 8 C LIG 1 -2.255 -1.543 -0.299 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -1.201 1.914 0.066 0.00 0.00 +0.150 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.331 -1.758 1.651 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.628 -3.044 1.399 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.114 -3.689 0.823 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.760 -3.320 2.059 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.339 -4.394 2.067 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.160 -2.189 2.725 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.188 -1.180 2.429 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.560 -2.482 -1.161 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.525 -2.323 -2.554 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.854 -3.255 -3.340 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.782 -3.064 -5.043 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.240 -4.329 -2.717 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.261 -4.528 -1.378 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.931 -3.612 -0.638 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 C LIG 1 -0.518 3.261 -0.153 0.00 0.00 +0.169 C ATOM 25 C LIG 1 0.485 3.366 -1.302 0.00 0.00 +0.048 C ATOM 26 C LIG 1 1.036 4.787 -1.444 0.00 0.00 +0.004 C ATOM 27 C LIG 1 1.670 5.263 -0.141 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.692 5.166 1.025 0.00 0.00 +0.004 C ATOM 29 C LIG 1 0.099 3.763 1.164 0.00 0.00 +0.048 C ATOM 30 F LIG 1 -1.512 4.160 -0.478 0.00 0.00 -0.234 F ENDBRANCH 9 24 BRANCH 1 31 ATOM 31 C LIG 1 0.419 0.219 -0.950 0.00 0.00 +0.127 C BRANCH 31 36 ATOM 32 C LIG 1 4.572 -2.142 1.853 0.00 0.00 +0.007 C ATOM 33 C LIG 1 3.796 -1.855 0.566 0.00 0.00 -0.014 C ATOM 34 C LIG 1 4.068 -0.417 0.092 0.00 0.00 +0.003 C ATOM 35 C LIG 1 2.927 0.105 -0.773 0.00 0.00 +0.005 C ATOM 36 C LIG 1 1.613 0.213 0.028 0.00 0.00 +0.009 C ATOM 37 C LIG 1 1.505 -0.888 1.105 0.00 0.00 +0.005 C ATOM 38 C LIG 1 2.293 -2.141 0.738 0.00 0.00 +0.003 C ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 5