REMARK Name = BDB041540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.477 -0.699 -0.049 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.157 -0.768 0.181 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.337 0.072 -0.483 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -1.830 0.991 -1.409 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.207 1.093 -1.696 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -4.011 0.185 -0.987 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.034 -0.024 -0.179 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.077 0.729 -0.695 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.090 1.612 -1.533 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.296 0.276 -0.011 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.589 0.740 -0.161 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.591 0.168 0.635 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.243 -0.842 1.567 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.922 -1.313 1.700 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.954 -0.727 0.890 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.480 -0.982 0.820 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.562 -2.389 2.689 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.705 -1.938 3.647 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.630 -2.908 3.353 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.939 -3.445 2.098 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.012 0.695 0.543 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 7.047 -0.346 0.662 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 8.375 0.234 0.921 0.00 0.00 +0.088 C ATOM 24 C LIG 1 9.008 0.927 -0.300 0.00 0.00 +0.000 C ATOM 25 C LIG 1 10.405 1.445 0.036 0.00 0.00 +0.009 C ATOM 26 C LIG 1 9.059 -0.033 -1.493 0.00 0.00 +0.006 C ATOM 27 C LIG 1 7.687 -0.645 -1.760 0.00 0.00 +0.016 C ATOM 28 C LIG 1 7.096 -1.261 -0.490 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -3.776 2.155 -2.783 0.00 0.00 +0.049 C ATOM 30 C LIG 1 -3.022 3.503 -2.984 0.00 0.00 +0.174 C ATOM 31 O LIG 1 -3.092 3.345 -4.430 0.00 0.00 -0.378 OA ATOM 32 C LIG 1 -3.310 1.917 -4.249 0.00 0.00 +0.174 C BRANCH 29 33 ATOM 33 C LIG 1 -5.310 2.362 -2.757 0.00 0.00 +0.092 C BRANCH 33 34 ATOM 34 C LIG 1 -5.812 3.079 -1.548 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -6.376 4.331 -1.543 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -6.604 5.206 -2.662 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.705 4.596 -0.250 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -6.383 3.571 0.502 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.828 2.617 -0.314 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -4.374 -1.548 0.633 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -5.103 -0.948 1.018 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.746 -2.379 1.672 0.00 0.00 +0.120 C BRANCH 42 43 ATOM 43 C LIG 1 -4.764 -3.351 2.343 0.00 0.00 +0.026 C ATOM 44 C LIG 1 -5.876 -2.568 3.057 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -5.364 -4.301 1.296 0.00 0.00 +0.024 C BRANCH 43 47 ATOM 46 C LIG 1 -4.976 -5.577 4.136 0.00 0.00 +0.085 C ATOM 47 S LIG 1 -3.792 -4.308 3.618 0.00 0.00 -0.156 S ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11