REMARK Name = BDB034521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.979 -1.268 -1.135 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.409 0.047 -1.148 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.547 0.469 -1.125 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.207 0.888 -1.149 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.096 0.052 -1.054 0.00 0.00 -0.015 A ATOM 6 C LIG 1 0.821 0.587 -1.028 0.00 0.00 +0.051 A ATOM 7 C LIG 1 0.696 1.979 -1.085 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.821 2.812 -1.206 0.00 0.00 +0.046 A ATOM 9 C LIG 1 3.105 2.265 -1.227 0.00 0.00 +0.017 A ATOM 10 C LIG 1 2.533 -1.370 -0.983 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 8.922 -1.997 -0.293 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 7.722 -2.110 -0.533 0.00 0.00 +0.219 C ATOM 13 N LIG 1 6.831 -2.345 0.481 0.00 0.00 -0.255 N ATOM 14 H LIG 1 7.226 -2.344 1.411 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 5.466 -2.454 0.411 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.788 -2.516 1.438 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.835 -2.439 -0.981 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.837 -2.679 -2.108 0.00 0.00 +0.041 C ATOM 19 C LIG 1 7.168 -1.973 -1.928 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 O LIG 1 -0.540 2.567 -1.099 0.00 0.00 -0.487 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.189 2.517 0.194 0.00 0.00 +0.190 C ATOM 22 C LIG 1 -2.628 1.933 -0.006 0.00 0.00 +0.097 C ATOM 23 C LIG 1 -3.615 2.611 0.965 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -3.720 4.115 0.690 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -2.401 4.746 0.248 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -1.201 3.954 0.753 0.00 0.00 +0.046 C BRANCH 22 27 ATOM 27 N LIG 1 -2.555 0.457 -0.014 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -3.818 -0.200 -0.415 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -3.481 -1.300 0.620 0.00 0.00 +0.021 C ATOM 30 C LIG 1 -2.638 -0.198 1.308 0.00 0.00 +0.090 C BRANCH 29 31 ATOM 31 C LIG 1 -4.707 -1.692 1.458 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -4.359 -2.767 2.509 0.00 0.00 +0.079 C ATOM 33 C LIG 1 -5.675 -3.481 2.115 0.00 0.00 +0.249 C ATOM 34 F LIG 1 -6.757 -3.147 2.855 0.00 0.00 -0.206 F ATOM 35 F LIG 1 -5.624 -4.830 2.077 0.00 0.00 -0.206 F ATOM 36 C LIG 1 -5.562 -2.763 0.748 0.00 0.00 +0.079 C ENDBRANCH 29 31 ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 5