REMARK Name = LIG001044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.922 -2.185 1.446 0.00 0.00 +0.069 A ATOM 2 N LIG 1 -0.346 -1.904 0.999 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -0.746 -1.104 -0.141 0.00 0.00 +0.139 C ATOM 4 C LIG 1 -2.214 -0.670 -0.038 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -3.075 -1.822 0.299 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.728 -2.331 1.647 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -1.252 -2.495 1.844 0.00 0.00 +0.124 A ATOM 8 N LIG 1 -0.635 -3.113 2.829 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 0.704 -2.926 2.592 0.00 0.00 +0.139 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 6.245 0.410 0.365 0.00 0.00 -0.282 N ATOM 11 C LIG 1 5.774 -0.269 -0.749 0.00 0.00 +0.248 C ATOM 12 O LIG 1 6.275 -0.352 -1.852 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 4.495 -0.876 -0.366 0.00 0.00 +0.042 A ATOM 14 C LIG 1 4.197 -0.474 0.934 0.00 0.00 -0.017 A ATOM 15 C LIG 1 3.031 -0.899 1.547 0.00 0.00 +0.016 A ATOM 16 C LIG 1 2.160 -1.734 0.827 0.00 0.00 +0.000 A ATOM 17 C LIG 1 2.487 -2.134 -0.488 0.00 0.00 +0.011 A ATOM 18 C LIG 1 3.666 -1.701 -1.100 0.00 0.00 +0.014 A ATOM 19 C LIG 1 5.267 0.431 1.443 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 10.204 3.866 -1.288 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.368 3.073 -0.864 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.028 3.367 -0.908 0.00 0.00 -0.255 N ATOM 23 H LIG 1 7.782 4.250 -1.332 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 6.989 2.656 -0.350 0.00 0.00 +0.240 C ATOM 25 O LIG 1 5.854 3.130 -0.331 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.369 1.339 0.344 0.00 0.00 +0.163 C ATOM 27 C LIG 1 8.640 0.752 -0.270 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.758 1.779 -0.186 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 5 29 ATOM 29 C LIG 1 -4.507 -1.463 0.267 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 -5.049 -1.172 -1.126 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -6.004 -0.153 -1.361 0.00 0.00 -0.013 A ATOM 32 C LIG 1 -6.481 0.042 -2.672 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -6.037 -0.751 -3.732 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.120 -1.768 -3.497 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.638 -1.983 -2.206 0.00 0.00 +0.005 A BRANCH 31 36 ATOM 36 C LIG 1 -6.551 0.687 -0.281 0.00 0.00 -0.006 A ATOM 37 C LIG 1 -6.072 1.988 -0.007 0.00 0.00 +0.062 A ATOM 38 C LIG 1 -6.653 2.724 1.046 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -7.686 2.190 1.815 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -8.161 0.913 1.544 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.600 0.171 0.505 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 -4.956 2.611 -0.814 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.808 1.877 -0.798 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.591 3.845 -0.352 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.277 2.801 -2.122 0.00 0.00 -0.166 F ENDBRANCH 37 42 ENDBRANCH 31 36 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6