REMARK Name = BDB029034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 -0.864 -1.491 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.488 -1.334 -0.249 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.551 -0.600 0.215 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.098 -0.925 1.512 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.419 -1.974 2.155 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.307 -2.626 1.570 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -3.902 -2.345 3.478 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.067 -0.338 1.980 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.872 0.370 -0.769 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.837 -2.330 0.382 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -3.000 0.169 -1.826 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.876 1.413 -0.758 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.877 2.389 0.241 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -3.922 2.402 1.185 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.856 3.373 0.251 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -5.856 4.317 1.206 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -6.848 3.412 -0.730 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -6.862 2.450 -1.748 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -5.867 1.452 -1.751 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.868 2.402 -2.849 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.805 1.558 -3.736 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.864 3.331 -2.846 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.548 3.318 -3.589 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.918 4.046 -2.127 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -7.786 4.414 -0.662 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -7.579 4.951 0.130 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 6 27 ATOM 27 C LIG 1 -1.629 -3.750 2.378 0.00 0.00 +0.451 C ATOM 28 F LIG 1 -2.446 -4.831 2.525 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -1.295 -3.350 3.637 0.00 0.00 -0.163 F ATOM 30 F LIG 1 -0.482 -4.211 1.810 0.00 0.00 -0.163 F ENDBRANCH 6 27 BRANCH 1 31 ATOM 31 C LIG 1 -1.054 -1.352 -2.309 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 0.434 0.077 -0.962 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -0.428 0.546 -0.697 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 0.336 -1.045 -1.766 0.00 0.00 +0.237 C ATOM 35 O LIG 1 1.286 -1.746 -2.114 0.00 0.00 -0.274 OA BRANCH 32 41 ATOM 36 C LIG 1 3.986 0.702 0.086 0.00 0.00 +0.123 A ATOM 37 N LIG 1 3.808 1.741 0.934 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 2.555 2.203 1.148 0.00 0.00 +0.134 A ATOM 39 C LIG 1 1.429 1.679 0.545 0.00 0.00 +0.080 A ATOM 40 CL LIG 1 -0.123 2.345 0.903 0.00 0.00 -0.080 Cl ATOM 41 C LIG 1 1.591 0.613 -0.340 0.00 0.00 +0.057 A ATOM 42 C LIG 1 2.885 0.139 -0.571 0.00 0.00 +0.068 A BRANCH 36 45 ATOM 43 C LIG 1 5.843 -1.445 -1.846 0.00 0.00 +0.029 C ATOM 44 C LIG 1 5.522 -1.198 -0.369 0.00 0.00 +0.086 C ATOM 45 N LIG 1 5.284 0.250 -0.148 0.00 0.00 -0.310 N ATOM 46 C LIG 1 6.338 0.973 0.590 0.00 0.00 +0.122 C ATOM 47 C LIG 1 7.745 0.444 0.229 0.00 0.00 +0.103 C ATOM 48 N LIG 1 7.949 -1.009 0.418 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 8.818 -1.292 1.557 0.00 0.00 +0.105 C ATOM 50 C LIG 1 6.660 -1.719 0.557 0.00 0.00 +0.106 C ENDBRANCH 36 45 ENDBRANCH 32 41 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 8