REMARK Name = BDB042094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 -1.922 -1.509 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.949 -1.458 -1.033 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -2.150 -2.226 -1.359 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -3.423 -1.380 -1.183 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.632 -0.874 0.200 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.334 -0.687 0.896 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.119 -0.417 -0.014 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.399 -2.978 -2.123 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.845 -0.182 -0.008 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.129 0.862 -0.582 0.00 0.00 +0.251 C ATOM 11 O LIG 1 5.512 1.991 -0.812 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.796 0.340 -0.888 0.00 0.00 +0.077 A ATOM 13 C LIG 1 3.778 -1.018 -0.569 0.00 0.00 -0.014 A ATOM 14 C LIG 1 2.630 -1.768 -0.764 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.492 -1.118 -1.274 0.00 0.00 +0.040 A ATOM 16 C LIG 1 1.531 0.247 -1.621 0.00 0.00 +0.052 A ATOM 17 C LIG 1 2.696 0.981 -1.416 0.00 0.00 +0.137 A ATOM 18 F LIG 1 2.720 2.281 -1.732 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.117 -1.441 -0.069 0.00 0.00 +0.144 C BRANCH 9 26 ATOM 20 O LIG 1 11.196 1.129 -0.175 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 10.013 0.820 -0.064 0.00 0.00 +0.219 C ATOM 22 N LIG 1 9.333 0.241 -1.106 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.854 0.124 -1.964 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 8.062 -0.286 -1.097 0.00 0.00 +0.240 C ATOM 25 O LIG 1 7.641 -0.913 -2.069 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.287 -0.153 0.223 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.764 1.070 1.005 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.262 0.965 1.239 0.00 0.00 +0.098 C ENDBRANCH 9 26 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 C LIG 1 -4.478 0.355 0.217 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -5.779 0.216 -0.588 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -6.673 -0.846 -0.364 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -7.859 -0.948 -1.094 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -8.166 0.014 -2.052 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -9.627 -0.111 -2.953 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -7.298 1.077 -2.287 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.111 1.180 -1.557 0.00 0.00 +0.007 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -4.816 0.847 1.633 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -5.137 -0.047 2.672 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -5.460 0.424 3.946 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -5.472 1.794 4.195 0.00 0.00 +0.041 A ATOM 41 CL LIG 1 -5.868 2.374 5.765 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 -5.168 2.697 3.179 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -4.844 2.227 1.904 0.00 0.00 +0.007 A ENDBRANCH 29 37 ENDBRANCH 5 29 TORSDOF 5