REMARK Name = BDB041645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.956 -1.800 -1.311 0.00 0.00 -0.254 N ATOM 2 C LIG 1 1.679 -1.060 -0.372 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.443 0.259 -0.050 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.575 0.661 0.698 0.00 0.00 +0.066 A ATOM 5 N LIG 1 3.444 -0.345 0.844 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 2.894 2.001 1.248 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.235 0.995 -0.500 0.00 0.00 +0.084 C ATOM 8 C LIG 1 -0.786 0.064 -1.191 0.00 0.00 +0.172 C ATOM 9 N LIG 1 2.755 -1.444 0.426 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.230 -1.244 -1.804 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.910 -1.822 -2.664 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.719 2.114 -1.434 0.00 0.00 -0.033 A ATOM 13 C LIG 1 0.360 3.473 -1.217 0.00 0.00 -0.026 A ATOM 14 C LIG 1 0.791 4.442 -2.145 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.561 4.098 -3.256 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.912 2.774 -3.470 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.491 1.792 -2.575 0.00 0.00 +0.004 A BRANCH 13 18 ATOM 18 C LIG 1 -0.497 3.884 -0.026 0.00 0.00 +0.151 C BRANCH 18 19 ATOM 19 N LIG 1 -0.741 5.349 0.122 0.00 0.00 -0.268 N ATOM 20 C LIG 1 0.253 6.009 1.002 0.00 0.00 +0.141 C BRANCH 19 21 ATOM 21 C LIG 1 -1.945 5.890 -0.120 0.00 0.00 +0.169 C ATOM 22 N LIG 1 -2.987 6.350 -0.321 0.00 0.00 -0.174 NA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 7 12 BRANCH 9 23 ATOM 23 C LIG 1 3.093 -2.718 0.962 0.00 0.00 +0.067 A ATOM 24 C LIG 1 4.391 -2.941 1.442 0.00 0.00 +0.028 A ATOM 25 C LIG 1 4.730 -4.177 1.996 0.00 0.00 +0.002 A ATOM 26 C LIG 1 3.772 -5.186 2.093 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.470 -4.957 1.650 0.00 0.00 +0.002 A ATOM 28 C LIG 1 2.125 -3.724 1.093 0.00 0.00 +0.028 A ENDBRANCH 9 23 BRANCH 8 29 ATOM 29 N LIG 1 -2.000 -0.274 -0.424 0.00 0.00 -0.299 N ATOM 30 H LIG 1 -2.772 -0.589 -1.001 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -1.958 -0.763 0.863 0.00 0.00 +0.245 C ATOM 32 O LIG 1 -0.940 -0.801 1.541 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.237 -1.293 1.413 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -4.486 -0.836 0.969 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -5.672 -1.361 1.512 0.00 0.00 +0.056 A ATOM 36 C LIG 1 -5.588 -2.333 2.521 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -4.346 -2.777 2.977 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -3.175 -2.256 2.427 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 -7.017 -0.853 1.048 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -7.009 -0.456 -0.255 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -8.004 -1.785 1.147 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.438 0.222 1.766 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 8 29 BRANCH 1 44 ATOM 43 C LIG 1 2.182 -2.528 -3.336 0.00 0.00 +0.025 C ATOM 44 C LIG 1 1.501 -2.951 -2.039 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 9