REMARK Name = BDB041211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.413 -0.251 -0.231 0.00 0.00 +0.138 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -3.376 -0.298 -0.714 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -3.752 0.979 -0.268 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -2.757 1.821 0.246 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.416 1.425 0.260 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -1.038 0.174 -0.246 0.00 0.00 -0.027 A ATOM 7 C LIG 1 -2.032 -0.687 -0.728 0.00 0.00 +0.051 A BRANCH 3 8 ATOM 8 C LIG 1 -5.133 1.466 -0.301 0.00 0.00 +0.145 A ATOM 9 N LIG 1 -5.948 1.502 -1.412 0.00 0.00 -0.333 N ATOM 10 C LIG 1 -5.601 1.141 -2.767 0.00 0.00 +0.150 C ATOM 11 C LIG 1 -7.164 2.005 -1.035 0.00 0.00 +0.119 A ATOM 12 C LIG 1 -7.049 2.311 0.308 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.772 1.979 0.738 0.00 0.00 -0.223 NA BRANCH 12 14 ATOM 14 C LIG 1 -8.076 2.905 1.227 0.00 0.00 +0.436 C ATOM 15 F LIG 1 -8.500 2.020 2.168 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -7.616 4.000 1.887 0.00 0.00 -0.164 F ATOM 17 F LIG 1 -9.189 3.305 0.549 0.00 0.00 -0.164 F ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 2 19 ATOM 18 C LIG 1 -4.958 -1.854 -0.105 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -4.282 -1.212 -1.191 0.00 0.00 -0.494 OA ENDBRANCH 2 19 ENDBRANCH 1 6 BRANCH 1 20 ATOM 20 N LIG 1 0.796 -0.568 1.135 0.00 0.00 -0.322 N ATOM 21 H LIG 1 0.132 -1.181 1.601 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 2.089 -1.117 1.270 0.00 0.00 +0.165 A ATOM 23 C LIG 1 2.445 -1.693 2.491 0.00 0.00 +0.178 A ATOM 24 C LIG 1 3.739 -2.163 2.569 0.00 0.00 +0.162 A ATOM 25 N LIG 1 4.635 -2.077 1.566 0.00 0.00 -0.232 NA ATOM 26 C LIG 1 4.208 -1.474 0.441 0.00 0.00 +0.162 A ATOM 27 N LIG 1 2.961 -1.003 0.251 0.00 0.00 -0.209 NA BRANCH 26 28 ATOM 28 C LIG 1 5.162 -1.378 -0.677 0.00 0.00 +0.023 A ATOM 29 C LIG 1 5.330 -0.188 -1.438 0.00 0.00 -0.034 A ATOM 30 C LIG 1 6.236 -0.216 -2.521 0.00 0.00 +0.004 A ATOM 31 C LIG 1 6.981 -1.353 -2.835 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.836 -2.502 -2.074 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.938 -2.512 -1.008 0.00 0.00 +0.012 A BRANCH 29 34 ATOM 34 C LIG 1 4.573 1.096 -1.139 0.00 0.00 +0.020 C ATOM 35 C LIG 1 4.789 1.804 0.181 0.00 0.00 +0.009 C ATOM 36 C LIG 1 5.293 2.425 -1.084 0.00 0.00 +0.009 C ENDBRANCH 29 34 ENDBRANCH 26 28 BRANCH 23 37 ATOM 37 O LIG 1 1.488 -1.774 3.464 0.00 0.00 -0.490 OA ATOM 38 C LIG 1 1.922 -2.194 4.752 0.00 0.00 +0.277 C ENDBRANCH 23 37 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 9