REMARK Name = BDB027349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.420 -1.669 -0.554 0.00 0.00 +0.073 A ATOM 2 N LIG 1 -1.855 -2.108 0.590 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.730 -1.480 1.010 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.087 -0.425 0.353 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.698 0.020 -0.833 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.861 -0.629 -1.292 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.904 -3.874 -1.806 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -5.993 -2.495 -1.631 0.00 0.00 +0.066 A ATOM 9 C LIG 1 -4.870 -1.759 -1.217 0.00 0.00 +0.054 A ATOM 10 CL LIG 1 -5.103 -0.055 -0.987 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -3.633 -2.385 -0.977 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -3.573 -3.780 -1.145 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -4.690 -4.512 -1.558 0.00 0.00 +0.046 A BRANCH 7 15 ATOM 14 C LIG 1 -8.187 -4.109 -2.432 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -6.915 -4.703 -2.204 0.00 0.00 -0.495 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 1.074 0.162 0.842 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.327 -0.048 0.080 0.00 0.00 +0.129 C ATOM 18 C LIG 1 3.514 -0.490 0.996 0.00 0.00 +0.064 C ATOM 19 C LIG 1 3.695 0.543 2.139 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.417 1.283 2.545 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.157 0.477 2.271 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 3.201 -1.814 1.597 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 2.187 -1.889 1.699 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 3.423 -2.530 0.895 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.813 -0.591 0.137 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 6.073 -0.989 0.922 0.00 0.00 +0.371 C ATOM 27 F LIG 1 7.144 -0.847 0.088 0.00 0.00 -0.206 F ATOM 28 F LIG 1 6.047 -2.304 1.253 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 4.586 -1.514 -0.955 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 5.463 -1.841 -1.235 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 -0.193 1.214 -1.614 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -0.202 2.448 -0.845 0.00 0.00 -0.310 N ATOM 33 C LIG 1 0.799 3.383 -0.826 0.00 0.00 +0.166 A ATOM 34 C LIG 1 0.330 4.385 0.008 0.00 0.00 +0.147 A ATOM 35 C LIG 1 1.183 5.482 0.217 0.00 0.00 +0.147 A ATOM 36 N LIG 1 2.394 5.484 -0.386 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 2.709 4.447 -1.191 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.929 4.083 0.485 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 1.979 3.347 -1.469 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -1.223 2.921 -0.061 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 0.851 6.559 1.028 0.00 0.00 -0.341 N ATOM 42 H LIG 1 1.663 7.058 1.364 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 0.107 6.356 1.686 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10