REMARK Name = BDB016858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.897 0.102 0.792 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -2.102 -0.186 -0.329 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.816 -0.037 0.091 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.572 -0.177 -0.399 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.331 0.064 0.884 0.00 0.00 -0.252 N ATOM 6 C LIG 1 0.451 0.443 1.949 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.716 0.778 3.093 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.874 0.329 1.397 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -2.146 0.466 1.828 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.716 -0.085 1.012 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.401 0.253 2.126 0.00 0.00 +0.118 A ATOM 12 N LIG 1 4.785 0.109 2.174 0.00 0.00 -0.282 N ATOM 13 C LIG 1 5.540 -0.372 1.121 0.00 0.00 +0.164 A ATOM 14 N LIG 1 6.814 -0.359 1.446 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 6.916 0.126 2.727 0.00 0.00 -0.131 NA ATOM 16 C LIG 1 4.860 -0.784 -0.066 0.00 0.00 -0.004 A ATOM 17 C LIG 1 5.592 -1.367 -1.248 0.00 0.00 +0.047 C ATOM 18 C LIG 1 5.700 0.394 3.164 0.00 0.00 +0.169 A ATOM 19 C LIG 1 3.511 -0.646 -0.093 0.00 0.00 +0.032 A BRANCH 18 20 ATOM 20 C LIG 1 5.340 0.934 4.491 0.00 0.00 +0.289 C ATOM 21 F LIG 1 4.366 0.184 5.078 0.00 0.00 -0.241 F ENDBRANCH 18 20 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 0.929 0.836 -1.479 0.00 0.00 -0.021 A ATOM 23 C LIG 1 1.313 0.396 -2.759 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.648 1.312 -3.760 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.600 2.678 -3.495 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 2.007 3.802 -4.730 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 1.223 3.136 -2.236 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.890 2.222 -1.234 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 30 ATOM 29 C LIG 1 -5.099 -1.114 0.667 0.00 0.00 +0.225 A ATOM 30 C LIG 1 -4.358 0.059 0.840 0.00 0.00 +0.079 A ATOM 31 C LIG 1 -5.068 1.230 1.126 0.00 0.00 +0.018 A ATOM 32 C LIG 1 -6.458 1.202 1.189 0.00 0.00 +0.021 A ATOM 33 C LIG 1 -7.099 -0.005 0.969 0.00 0.00 +0.114 A ATOM 34 N LIG 1 -6.454 -1.161 0.703 0.00 0.00 -0.221 NA BRANCH 29 36 ATOM 35 C LIG 1 -5.225 -3.446 0.459 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -4.404 -2.284 0.412 0.00 0.00 -0.479 OA ENDBRANCH 29 36 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 -2.592 -0.529 -1.661 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -1.920 -1.769 -2.247 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -2.541 0.662 -2.616 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6