REMARK Name = BDB035575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.263 -0.678 -0.148 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -1.871 -0.489 -0.299 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.251 0.759 -0.158 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -2.067 1.865 0.137 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.456 1.758 0.248 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -4.018 0.478 0.128 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.159 0.915 -0.295 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.084 -0.086 -0.613 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.934 -1.270 -0.849 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.409 0.546 -0.641 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.639 -0.032 -0.898 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.773 0.793 -0.875 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.629 2.170 -0.575 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.368 2.742 -0.313 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.262 1.897 -0.354 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.819 2.202 -0.120 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.212 4.204 0.005 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.377 4.904 -0.035 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.364 4.830 -0.857 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.690 4.407 1.246 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.141 0.199 -1.127 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.641 -0.437 0.088 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.750 0.270 0.813 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.850 -1.250 -0.145 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.146 -2.005 1.186 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.252 -3.159 0.689 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.451 -2.627 -0.745 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.027 -0.500 -0.734 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.166 -3.410 -1.527 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.458 -2.265 -0.530 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -3.919 -2.139 -0.269 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -3.741 -2.836 -1.665 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -3.474 -3.067 0.951 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.468 -2.768 2.288 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -3.859 -1.545 2.933 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -3.036 -3.891 2.923 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -2.811 -4.836 2.042 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -3.087 -4.318 0.800 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -7.235 -4.011 -2.638 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -5.955 -3.403 -2.737 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -4.304 2.807 0.603 0.00 0.00 -0.340 N ATOM 42 H LIG 1 -5.253 2.657 0.260 0.00 0.00 +0.146 HD BRANCH 41 43 ATOM 43 C LIG 1 -3.892 4.217 0.603 0.00 0.00 +0.081 C ATOM 44 C LIG 1 -3.912 4.753 -0.830 0.00 0.00 +0.029 C BRANCH 43 45 ATOM 45 C LIG 1 -4.856 5.036 1.480 0.00 0.00 +0.140 C BRANCH 45 46 ATOM 46 C LIG 1 -4.660 4.743 2.907 0.00 0.00 +0.064 C ATOM 47 N LIG 1 -4.510 4.542 4.041 0.00 0.00 -0.197 NA ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 12