REMARK Name = BDB029043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.866 -0.216 2.238 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.257 -1.357 1.593 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.400 -1.080 0.883 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.981 -2.140 0.090 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.245 -3.337 0.128 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -3.090 -3.488 0.929 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -4.771 -4.445 -0.658 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -6.023 -1.996 -0.541 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.732 0.285 1.109 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.583 -2.522 1.654 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -3.763 0.788 1.963 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.825 1.097 0.603 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.570 2.359 0.047 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.611 3.165 -0.449 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.926 2.686 -0.383 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -8.180 1.425 0.175 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -9.799 0.828 0.269 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -7.141 0.635 0.667 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.220 4.492 -1.012 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.057 4.880 -0.987 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.197 5.269 -1.556 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.952 6.178 -1.921 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.167 4.972 -1.550 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.977 3.437 -0.856 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.790 2.910 -0.720 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -2.395 -4.865 0.935 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -1.828 -5.150 -0.270 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -3.268 -5.878 1.196 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -1.405 -4.970 1.862 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -1.663 -0.073 3.044 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 -0.444 0.353 0.951 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -1.346 0.688 0.624 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.363 -0.115 2.252 0.00 0.00 +0.237 C ATOM 34 O LIG 1 0.676 -0.468 2.809 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 2.857 0.074 -0.817 0.00 0.00 +0.123 A ATOM 36 N LIG 1 2.530 0.599 -2.021 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 1.264 1.029 -2.225 0.00 0.00 +0.134 A ATOM 38 C LIG 1 0.267 0.964 -1.273 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 -1.318 1.533 -1.649 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 0.582 0.422 -0.025 0.00 0.00 +0.057 A ATOM 41 C LIG 1 1.886 -0.034 0.186 0.00 0.00 +0.068 A BRANCH 35 46 ATOM 42 N LIG 1 7.134 -0.330 -0.314 0.00 0.00 -0.297 NA ATOM 43 C LIG 1 6.206 0.388 0.581 0.00 0.00 +0.107 C ATOM 44 C LIG 1 4.794 -0.259 0.704 0.00 0.00 +0.086 C ATOM 45 C LIG 1 4.866 -1.633 1.377 0.00 0.00 +0.029 C ATOM 46 N LIG 1 4.157 -0.394 -0.628 0.00 0.00 -0.310 N ATOM 47 C LIG 1 5.051 -0.240 -1.792 0.00 0.00 +0.122 C ATOM 48 C LIG 1 6.450 -0.839 -1.520 0.00 0.00 +0.103 C BRANCH 42 50 ATOM 49 C LIG 1 9.484 -0.577 -1.015 0.00 0.00 +0.024 C ATOM 50 C LIG 1 8.395 0.392 -0.538 0.00 0.00 +0.051 C ATOM 51 C LIG 1 8.300 1.594 -1.486 0.00 0.00 +0.024 C ENDBRANCH 42 50 ENDBRANCH 35 46 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 9