REMARK Name = BDB041359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.498 -0.177 -0.538 0.00 0.00 -0.325 N ATOM 2 C LIG 1 1.653 0.102 0.640 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.178 0.213 0.193 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.088 1.323 -0.757 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 1.142 1.727 -1.473 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.170 0.603 -1.750 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.507 -0.892 0.325 0.00 0.00 +0.127 A ATOM 8 N LIG 1 6.113 0.407 0.331 0.00 0.00 -0.229 NA ATOM 9 C LIG 1 4.808 0.632 0.048 0.00 0.00 +0.151 A ATOM 10 CL LIG 1 4.430 2.313 0.112 0.00 0.00 -0.060 Cl ATOM 11 C LIG 1 3.854 -0.359 -0.246 0.00 0.00 +0.067 A ATOM 12 C LIG 1 4.325 -1.679 -0.227 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.660 -1.957 0.058 0.00 0.00 +0.035 A BRANCH 7 17 ATOM 14 C LIG 1 10.062 -0.050 1.291 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.693 -0.005 0.856 0.00 0.00 -0.313 N ATOM 16 H LIG 1 8.176 0.871 0.876 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.951 -1.146 0.638 0.00 0.00 +0.262 C ATOM 18 O LIG 1 8.401 -2.285 0.698 0.00 0.00 -0.269 OA ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.168 0.973 -1.697 0.00 0.00 +0.122 C BRANCH 19 20 ATOM 20 C LIG 1 -2.511 0.808 -1.024 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.246 -0.368 -1.173 0.00 0.00 +0.132 A ATOM 22 F LIG 1 -2.741 -1.369 -1.911 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.502 -0.542 -0.571 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -5.221 -1.847 -0.781 0.00 0.00 +0.118 C ATOM 25 C LIG 1 -6.566 -1.985 -0.110 0.00 0.00 +0.170 C ATOM 26 C LIG 1 -7.099 -0.867 0.692 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -6.370 0.312 0.836 0.00 0.00 +0.082 A ATOM 28 N LIG 1 -6.841 1.359 1.570 0.00 0.00 -0.251 NA ATOM 29 C LIG 1 -8.052 1.218 2.163 0.00 0.00 +0.149 A ATOM 30 C LIG 1 -8.823 0.076 2.060 0.00 0.00 +0.142 A ATOM 31 F LIG 1 -10.012 -0.002 2.669 0.00 0.00 -0.204 F ATOM 32 C LIG 1 -8.347 -0.987 1.314 0.00 0.00 +0.053 A ATOM 33 O LIG 1 -7.230 -3.015 -0.218 0.00 0.00 -0.292 OA ATOM 34 C LIG 1 -5.055 0.489 0.203 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -4.314 1.678 0.346 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -3.064 1.839 -0.258 0.00 0.00 +0.008 A ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 4