REMARK Name = BDB050423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.757 0.766 1.534 0.00 0.00 +0.032 A ATOM 2 C LIG 1 1.935 2.175 1.487 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.674 2.743 1.290 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.501 4.143 1.209 0.00 0.00 +0.072 A ATOM 5 C LIG 1 1.624 4.972 1.317 0.00 0.00 +0.132 A ATOM 6 C LIG 1 2.885 4.412 1.505 0.00 0.00 +0.047 A ATOM 7 N LIG 1 -0.239 1.697 1.193 0.00 0.00 -0.339 N ATOM 8 C LIG 1 3.055 3.027 1.590 0.00 0.00 +0.014 A ATOM 9 C LIG 1 0.404 0.490 1.421 0.00 0.00 +0.026 A ATOM 10 C LIG 1 -0.301 -0.820 1.526 0.00 0.00 +0.064 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.351 -3.531 -0.287 0.00 0.00 +0.124 A ATOM 12 C LIG 1 4.875 -3.002 0.897 0.00 0.00 +0.095 A ATOM 13 C LIG 1 4.231 -1.874 1.407 0.00 0.00 +0.171 A ATOM 14 C LIG 1 3.130 -1.267 0.830 0.00 0.00 +0.049 A ATOM 15 C LIG 1 2.851 -0.190 1.708 0.00 0.00 +0.123 A ATOM 16 N LIG 1 3.720 -0.129 2.725 0.00 0.00 -0.077 NA ATOM 17 C LIG 1 2.618 -1.801 -0.364 0.00 0.00 +0.017 A ATOM 18 O LIG 1 4.583 -1.199 2.535 0.00 0.00 -0.354 OA ATOM 19 C LIG 1 3.242 -2.935 -0.905 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 5.965 -5.279 -0.375 0.00 0.00 +0.277 C ATOM 21 O LIG 1 4.835 -4.631 -0.947 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 O LIG 1 1.626 6.338 1.253 0.00 0.00 -0.406 OA BRANCH 22 23 ATOM 23 C LIG 1 0.387 6.995 1.056 0.00 0.00 +0.575 C ATOM 24 F LIG 1 0.604 8.329 1.029 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -0.473 6.733 2.064 0.00 0.00 -0.133 F ATOM 26 F LIG 1 -0.176 6.640 -0.119 0.00 0.00 -0.133 F ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 7 27 ATOM 27 C LIG 1 -1.681 1.873 0.987 0.00 0.00 +0.158 C BRANCH 27 28 ATOM 28 C LIG 1 -2.210 1.208 -0.263 0.00 0.00 -0.006 A ATOM 29 C LIG 1 -1.881 1.623 -1.561 0.00 0.00 +0.046 A ATOM 30 CL LIG 1 -0.865 2.981 -1.871 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -2.402 0.951 -2.672 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -3.269 -0.133 -2.512 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -3.635 -0.542 -1.235 0.00 0.00 +0.122 A ATOM 34 C LIG 1 -3.107 0.129 -0.126 0.00 0.00 +0.052 A BRANCH 33 35 ATOM 35 O LIG 1 -4.465 -1.579 -0.920 0.00 0.00 -0.478 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.243 -2.184 -1.955 0.00 0.00 +0.278 C ATOM 37 C LIG 1 -4.481 -3.374 -2.530 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 -6.560 -2.658 -1.343 0.00 0.00 +0.346 C ATOM 39 O LIG 1 -7.093 -3.747 -1.495 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -7.180 -1.708 -0.609 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -7.994 -2.146 -0.285 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 10