REMARK Name = BDB028969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.698 -0.904 0.342 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -1.906 -2.042 0.031 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -0.885 -2.111 0.954 0.00 0.00 +0.149 A ATOM 4 N LIG 1 0.110 -3.029 1.029 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 0.033 -3.936 0.099 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -0.932 -4.002 -0.895 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -0.893 -5.062 -1.876 0.00 0.00 +0.153 C ATOM 8 N LIG 1 -1.009 -1.047 1.806 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.954 -3.051 -1.006 0.00 0.00 +0.263 A ATOM 10 O LIG 1 -2.802 -3.063 -1.895 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.118 -0.319 1.456 0.00 0.00 +0.097 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.156 1.515 -1.201 0.00 0.00 +0.198 A ATOM 13 C LIG 1 -3.997 0.990 -0.616 0.00 0.00 +0.176 A ATOM 14 F LIG 1 -2.942 1.785 -0.372 0.00 0.00 -0.201 F ATOM 15 C LIG 1 -3.897 -0.372 -0.286 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -4.981 -1.219 -0.547 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -6.157 -0.711 -1.112 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.232 0.650 -1.454 0.00 0.00 +0.174 A BRANCH 17 19 ATOM 19 C LIG 1 -7.287 -1.652 -1.314 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.118 -2.847 -1.522 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.548 -1.123 -1.232 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.700 -0.281 -0.683 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.294 -1.809 -1.205 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 12 25 ATOM 24 C LIG 1 -4.364 3.772 -1.222 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -5.349 2.818 -1.583 0.00 0.00 -0.489 OA ENDBRANCH 12 25 BRANCH 18 26 ATOM 26 O LIG 1 -7.353 1.185 -2.051 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -7.855 0.464 -2.475 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 1 15 BRANCH 8 28 ATOM 28 C LIG 1 -0.116 -0.744 2.911 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 1.166 -0.080 2.442 0.00 0.00 +0.237 C ATOM 30 N LIG 1 1.998 -0.928 1.732 0.00 0.00 -0.282 N ATOM 31 H LIG 1 1.660 -1.883 1.588 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.411 1.089 2.730 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 3.233 -0.625 1.121 0.00 0.00 +0.074 A ATOM 34 C LIG 1 3.922 -1.669 0.524 0.00 0.00 +0.163 A ATOM 35 F LIG 1 3.427 -2.917 0.533 0.00 0.00 -0.202 F ATOM 36 C LIG 1 5.130 -1.403 -0.080 0.00 0.00 +0.153 A ATOM 37 N LIG 1 5.691 -0.174 -0.125 0.00 0.00 -0.237 NA ATOM 38 C LIG 1 5.037 0.859 0.457 0.00 0.00 +0.123 A ATOM 39 C LIG 1 3.795 0.653 1.070 0.00 0.00 +0.069 A BRANCH 38 40 ATOM 40 N LIG 1 5.592 2.147 0.377 0.00 0.00 -0.311 N ATOM 41 C LIG 1 6.907 2.184 -0.308 0.00 0.00 +0.134 C ATOM 42 C LIG 1 7.359 3.640 -0.492 0.00 0.00 +0.178 C ATOM 43 O LIG 1 7.420 4.335 0.766 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 6.123 4.339 1.385 0.00 0.00 +0.178 C ATOM 45 C LIG 1 5.611 2.912 1.644 0.00 0.00 +0.134 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 8