REMARK Name = BDB032826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.533 0.613 -0.632 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.331 1.009 -1.200 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.104 1.269 -2.366 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.347 1.065 -0.114 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.967 0.632 1.056 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -2.255 0.576 2.240 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.911 0.969 2.222 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -0.288 1.418 1.033 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -1.021 1.456 -0.161 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.384 0.260 0.775 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -9.168 -1.820 -2.247 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -8.133 -1.178 -2.096 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -6.905 -1.780 -2.208 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -6.938 -2.783 -2.334 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -5.729 -1.309 -1.668 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -4.821 -2.087 -1.389 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -5.675 0.212 -1.445 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -7.003 0.674 -0.853 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -8.134 0.303 -1.799 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 1.170 1.806 1.040 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 1.933 0.627 0.776 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 3.275 0.831 0.779 0.00 0.00 +0.405 C ATOM 23 N LIG 1 3.885 -0.357 0.504 0.00 0.00 -0.248 N ATOM 24 H LIG 1 3.248 -1.130 0.352 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 3.801 1.911 0.997 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 5.260 -0.633 0.402 0.00 0.00 +0.072 A ATOM 27 C LIG 1 5.631 -1.948 0.108 0.00 0.00 +0.148 A ATOM 28 F LIG 1 4.682 -2.883 -0.062 0.00 0.00 -0.203 F ATOM 29 C LIG 1 6.968 -2.319 -0.014 0.00 0.00 +0.086 A ATOM 30 C LIG 1 7.975 -1.369 0.159 0.00 0.00 +0.133 A ATOM 31 C LIG 1 7.617 -0.051 0.453 0.00 0.00 +0.048 A ATOM 32 C LIG 1 6.267 0.315 0.574 0.00 0.00 +0.030 A BRANCH 30 33 ATOM 33 O LIG 1 9.242 -1.855 0.015 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 10.323 -0.950 0.176 0.00 0.00 +0.575 C ATOM 35 F LIG 1 10.266 0.042 -0.737 0.00 0.00 -0.133 F ATOM 36 F LIG 1 11.480 -1.623 -0.004 0.00 0.00 -0.133 F ATOM 37 F LIG 1 10.332 -0.422 1.418 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7