REMARK Name = BDB029214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.826 -1.276 -1.891 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.547 -0.118 -1.996 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.616 -0.198 -1.129 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.530 0.926 -1.075 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.199 1.948 -1.973 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.070 1.884 -2.779 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.048 3.119 -2.008 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.485 0.984 -0.302 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.551 -1.463 -0.474 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.219 0.901 -2.824 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.422 -2.098 -0.967 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.423 -2.065 0.524 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.822 -3.405 0.445 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -5.407 -4.183 -0.568 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.663 -3.955 1.409 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -7.016 -5.246 1.312 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.141 -3.175 2.460 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.779 -1.824 2.541 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.893 -1.288 1.593 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.337 -0.974 3.621 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.800 -1.486 4.635 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.373 0.377 3.420 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.293 0.783 2.494 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.887 0.917 4.106 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.965 -3.775 3.378 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.120 -3.147 4.119 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.639 -1.594 -2.663 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.297 0.375 -2.185 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.100 0.843 -2.613 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.388 -1.001 -2.046 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.447 -1.728 -1.512 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.878 1.652 -0.628 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.755 2.974 -0.882 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.660 3.420 -1.539 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.639 2.602 -1.980 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.698 3.301 -2.814 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.743 1.233 -1.736 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.876 0.772 -1.053 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 5.034 2.941 1.511 0.00 0.00 +0.029 C ATOM 40 C LIG 1 5.132 2.166 0.195 0.00 0.00 +0.086 C ATOM 41 N LIG 1 3.994 1.227 0.076 0.00 0.00 -0.310 N ATOM 42 C LIG 1 4.281 -0.197 0.290 0.00 0.00 +0.122 C ATOM 43 C LIG 1 5.427 -0.419 1.308 0.00 0.00 +0.103 C ATOM 44 N LIG 1 6.682 0.329 1.071 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 6.479 1.399 0.070 0.00 0.00 +0.106 C BRANCH 44 46 ATOM 46 C LIG 1 7.815 -0.530 0.699 0.00 0.00 +0.093 C BRANCH 46 47 ATOM 47 C LIG 1 8.355 -1.300 1.903 0.00 0.00 +0.128 C BRANCH 47 48 ATOM 48 C LIG 1 9.543 -2.137 1.497 0.00 0.00 +0.391 C ATOM 49 F LIG 1 10.545 -1.375 1.008 0.00 0.00 -0.171 F ATOM 50 F LIG 1 9.206 -3.037 0.548 0.00 0.00 -0.171 F ATOM 51 F LIG 1 10.029 -2.823 2.555 0.00 0.00 -0.171 F ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10