REMARK Name = BDB039546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.185 0.107 0.393 0.00 0.00 -0.281 N ATOM 2 C LIG 1 4.426 -0.920 -0.152 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.806 -1.950 -0.673 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.019 -0.530 -0.009 0.00 0.00 +0.045 A ATOM 5 C LIG 1 1.874 -1.242 -0.343 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.633 -0.640 -0.103 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.594 0.646 0.446 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.582 1.496 0.856 0.00 0.00 +0.098 C ATOM 9 C LIG 1 -1.137 1.094 2.235 0.00 0.00 +0.274 C ATOM 10 F LIG 1 -1.800 2.153 2.783 0.00 0.00 -0.203 F ATOM 11 F LIG 1 -0.149 0.788 3.111 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -2.116 -0.087 2.118 0.00 0.00 +0.161 C ATOM 13 N LIG 1 -3.226 0.096 1.156 0.00 0.00 -0.293 NA ATOM 14 C LIG 1 -3.103 1.319 0.359 0.00 0.00 +0.086 C ATOM 15 C LIG 1 -1.701 1.563 -0.210 0.00 0.00 +0.036 C ATOM 16 C LIG 1 0.182 2.838 0.973 0.00 0.00 +0.246 C ATOM 17 O LIG 1 1.574 2.576 1.268 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 1.770 1.331 0.748 0.00 0.00 +0.130 A ATOM 19 C LIG 1 2.988 0.749 0.536 0.00 0.00 +0.024 A ATOM 20 C LIG 1 4.364 1.256 0.761 0.00 0.00 +0.148 C ENDROOT BRANCH 1 27 ATOM 21 O LIG 1 10.386 -0.513 -1.310 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 9.256 -0.359 -0.856 0.00 0.00 +0.219 C ATOM 23 N LIG 1 8.287 0.288 -1.580 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.552 0.590 -2.507 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 7.020 0.642 -1.173 0.00 0.00 +0.240 C ATOM 26 O LIG 1 6.309 1.338 -1.896 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 6.632 0.224 0.254 0.00 0.00 +0.163 C ATOM 28 C LIG 1 7.392 -1.034 0.670 0.00 0.00 +0.041 C ATOM 29 C LIG 1 8.887 -0.784 0.546 0.00 0.00 +0.098 C ENDBRANCH 1 27 BRANCH 13 30 ATOM 30 C LIG 1 -3.484 -1.122 0.379 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 -4.835 -1.124 -0.306 0.00 0.00 -0.033 A ATOM 32 C LIG 1 -6.009 -0.970 0.449 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -7.215 -0.992 -0.224 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -8.576 -0.856 0.306 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -9.429 -0.946 -0.773 0.00 0.00 -0.307 N ATOM 36 H LIG 1 -10.431 -0.882 -0.653 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -8.739 -1.141 -2.025 0.00 0.00 +0.140 C ATOM 38 O LIG 1 -8.884 -0.697 1.469 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 -7.308 -1.162 -1.605 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -6.164 -1.320 -2.365 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -4.926 -1.302 -1.708 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 13 30 TORSDOF 3