REMARK Name = BDB054065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.238 0.512 1.307 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -0.618 -0.807 1.034 0.00 0.00 +0.071 A ATOM 3 C LIG 1 -1.985 -0.815 0.738 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.627 -2.000 0.427 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -1.870 -3.180 0.420 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.488 -3.173 0.726 0.00 0.00 +0.057 A ATOM 7 N LIG 1 -2.451 0.513 0.824 0.00 0.00 -0.239 N ATOM 8 C LIG 1 0.147 -1.958 1.032 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -1.365 1.359 1.171 0.00 0.00 +0.336 A ATOM 10 O LIG 1 -1.333 2.571 1.330 0.00 0.00 -0.246 OA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -3.759 0.886 0.588 0.00 0.00 +0.183 A ATOM 12 S LIG 1 -4.219 2.533 0.719 0.00 0.00 -0.049 S ATOM 13 C LIG 1 -5.838 2.141 0.308 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -5.924 0.766 0.096 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.169 0.208 -0.256 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -8.290 1.038 -0.385 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -8.175 2.407 -0.167 0.00 0.00 +0.042 A ATOM 18 CL LIG 1 -9.565 3.409 -0.330 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -6.953 2.987 0.183 0.00 0.00 +0.037 A ATOM 20 N LIG 1 -4.740 0.072 0.259 0.00 0.00 -0.222 NA ENDBRANCH 7 11 BRANCH 6 21 ATOM 21 C LIG 1 0.299 -4.463 0.690 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -0.400 -5.521 1.186 0.00 0.00 -0.166 F ATOM 23 F LIG 1 0.664 -4.811 -0.573 0.00 0.00 -0.166 F ATOM 24 F LIG 1 1.451 -4.406 1.414 0.00 0.00 -0.166 F ENDBRANCH 6 21 BRANCH 1 25 ATOM 25 C LIG 1 1.094 0.975 1.607 0.00 0.00 +0.162 C BRANCH 25 31 ATOM 26 C LIG 1 3.842 0.427 -0.986 0.00 0.00 +0.140 A ATOM 27 C LIG 1 3.509 1.377 -1.957 0.00 0.00 +0.083 A ATOM 28 CL LIG 1 4.405 1.530 -3.423 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 2.420 2.223 -1.751 0.00 0.00 +0.024 A ATOM 30 C LIG 1 1.649 2.103 -0.591 0.00 0.00 +0.007 A ATOM 31 C LIG 1 1.951 1.125 0.371 0.00 0.00 -0.024 A ATOM 32 C LIG 1 3.054 0.287 0.159 0.00 0.00 +0.052 A BRANCH 26 33 ATOM 33 O LIG 1 4.882 -0.452 -1.147 0.00 0.00 -0.476 OA BRANCH 33 35 ATOM 34 C LIG 1 7.216 -0.524 -1.626 0.00 0.00 +0.064 C ATOM 35 C LIG 1 6.136 0.130 -0.771 0.00 0.00 +0.278 C BRANCH 35 36 ATOM 36 C LIG 1 6.504 -0.074 0.697 0.00 0.00 +0.346 C ATOM 37 O LIG 1 7.279 0.620 1.339 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 5.934 -1.150 1.277 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 6.316 -1.165 2.179 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 8