REMARK Name = BDB023803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.309 0.833 -1.728 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.939 -0.352 -1.460 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.855 -0.126 -0.448 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.660 -1.237 0.023 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.414 -2.386 -0.707 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.041 -3.655 -0.460 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.746 -4.445 -1.724 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.406 -3.895 -2.207 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.436 -2.484 -1.698 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.449 -1.163 0.957 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.764 1.242 -0.078 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.663 -1.520 -2.100 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.798 1.809 -0.892 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.505 1.994 0.915 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.850 2.671 1.948 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -2.511 2.639 2.044 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -4.578 3.374 2.903 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -3.929 4.000 3.897 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -5.971 3.422 2.842 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -6.641 2.780 1.793 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -5.904 2.050 0.845 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.115 2.840 1.619 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.736 1.976 1.019 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -8.754 3.940 2.130 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -9.722 4.028 1.838 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.246 4.815 2.221 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -6.627 4.093 3.842 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -7.549 3.772 3.881 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.299 1.029 -2.752 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.338 -0.519 -1.828 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.471 -1.146 -1.814 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.101 0.787 -2.226 0.00 0.00 +0.237 C ATOM 33 O LIG 1 0.921 1.703 -2.200 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.916 -0.926 -0.772 0.00 0.00 +0.126 A ATOM 35 N LIG 1 3.899 -2.174 -0.268 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.730 -2.850 -0.279 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.755 -4.089 0.239 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.539 -2.348 -0.777 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 0.104 -3.305 -0.720 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.544 -1.058 -1.308 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.755 -0.359 -1.311 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 6.772 -1.775 -1.752 0.00 0.00 +0.029 C ATOM 43 C LIG 1 6.353 -0.988 -0.507 0.00 0.00 +0.086 C ATOM 44 N LIG 1 5.119 -0.208 -0.802 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.068 1.135 -0.180 0.00 0.00 +0.122 C ATOM 46 C LIG 1 5.794 1.135 1.184 0.00 0.00 +0.103 C ATOM 47 N LIG 1 7.236 0.810 1.095 0.00 0.00 -0.294 NA ATOM 48 C LIG 1 7.515 -0.039 -0.087 0.00 0.00 +0.106 C BRANCH 47 49 ATOM 49 C LIG 1 7.740 0.190 2.342 0.00 0.00 +0.156 C BRANCH 49 50 ATOM 50 C LIG 1 7.634 1.039 3.619 0.00 0.00 +0.355 C ATOM 51 F LIG 1 8.438 2.129 3.534 0.00 0.00 -0.208 F ATOM 52 F LIG 1 8.087 0.311 4.675 0.00 0.00 -0.208 F ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9