REMARK Name = BDB022550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.253 -1.289 -0.083 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.636 -0.076 0.310 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.438 -0.087 1.032 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.812 -1.297 1.379 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -1.430 -2.492 0.981 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.632 -2.490 0.264 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.531 -2.915 -1.908 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.376 -3.487 -1.219 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.141 -3.342 -2.016 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.539 -1.919 -2.083 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.478 -1.219 -0.783 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.662 -1.410 0.087 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.170 -2.868 0.109 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 0.457 -1.307 2.133 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.649 -2.124 3.257 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -0.337 -2.927 3.689 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.847 -2.128 3.969 0.00 0.00 +0.039 A ATOM 18 C LIG 1 2.898 -1.306 3.569 0.00 0.00 +0.008 A ATOM 19 C LIG 1 2.752 -0.478 2.449 0.00 0.00 -0.033 A ATOM 20 C LIG 1 1.533 -0.486 1.746 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 3.883 0.430 2.006 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 4.324 0.172 0.624 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 5.226 1.244 0.152 0.00 0.00 +0.100 C ATOM 24 C LIG 1 6.659 1.191 0.736 0.00 0.00 +0.100 C ATOM 25 N LIG 1 7.345 -0.110 0.588 0.00 0.00 -0.300 NA ATOM 26 C LIG 1 6.442 -1.181 1.065 0.00 0.00 +0.100 C ATOM 27 C LIG 1 5.009 -1.131 0.481 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 7.776 -0.372 -0.792 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 8.923 0.522 -1.165 0.00 0.00 +0.003 C ATOM 30 C LIG 1 9.421 0.537 -2.590 0.00 0.00 +0.005 C ATOM 31 C LIG 1 8.718 1.741 -2.032 0.00 0.00 +0.005 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.305 1.103 -0.087 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.152 0.890 -0.610 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.918 2.405 0.096 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.902 2.821 0.636 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.876 3.371 -0.513 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -5.216 3.624 0.004 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -5.998 4.531 -0.616 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -5.509 5.264 -1.810 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -6.218 6.076 -2.389 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -4.229 4.968 -2.208 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -3.886 5.481 -3.012 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -3.424 4.052 -1.578 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -5.672 2.893 1.228 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -6.851 3.373 1.703 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.880 1.577 0.968 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.786 2.972 2.248 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 9