REMARK Name = BDB034731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.481 -2.050 -0.219 0.00 0.00 -0.298 N ATOM 2 H LIG 1 1.026 -2.626 -0.854 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.470 4.226 0.773 0.00 0.00 +0.154 C ATOM 4 N LIG 1 2.834 2.983 0.158 0.00 0.00 -0.295 N ATOM 5 C LIG 1 2.071 1.810 0.192 0.00 0.00 +0.070 A ATOM 6 C LIG 1 2.740 0.837 -0.549 0.00 0.00 +0.072 A ATOM 7 C LIG 1 2.229 -0.438 -0.698 0.00 0.00 +0.051 A ATOM 8 C LIG 1 0.991 -0.737 -0.100 0.00 0.00 +0.034 A ATOM 9 C LIG 1 0.342 0.260 0.668 0.00 0.00 +0.025 A ATOM 10 N LIG 1 3.929 1.407 -1.033 0.00 0.00 -0.292 N ATOM 11 C LIG 1 0.871 1.550 0.814 0.00 0.00 +0.030 A ATOM 12 C LIG 1 3.988 2.758 -0.621 0.00 0.00 +0.330 A ATOM 13 O LIG 1 4.861 3.568 -0.890 0.00 0.00 -0.246 OA BRANCH 10 14 ATOM 14 C LIG 1 4.865 0.781 -1.931 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 6.277 0.593 -1.364 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 6.456 -0.520 -0.313 0.00 0.00 +0.062 C ATOM 17 C LIG 1 5.855 -0.164 1.048 0.00 0.00 +0.041 C ATOM 18 C LIG 1 7.954 -0.809 -0.138 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 5.835 -1.717 -0.791 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 5.981 -2.410 -0.123 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 -0.867 -2.495 -0.197 0.00 0.00 +0.147 A ATOM 22 C LIG 1 -1.126 -3.858 -0.184 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 0.104 -5.057 -0.246 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 -2.450 -4.218 -0.134 0.00 0.00 +0.137 A ATOM 25 N LIG 1 -3.464 -3.331 -0.098 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 -3.148 -2.027 -0.112 0.00 0.00 +0.220 A ATOM 27 N LIG 1 -1.876 -1.599 -0.156 0.00 0.00 -0.198 NA BRANCH 26 28 ATOM 28 N LIG 1 -4.178 -1.083 -0.118 0.00 0.00 -0.294 N ATOM 29 C LIG 1 -5.419 -1.554 0.517 0.00 0.00 +0.142 C ATOM 30 C LIG 1 -6.549 -0.498 0.364 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -7.710 -0.868 1.298 0.00 0.00 +0.043 C ATOM 32 C LIG 1 -7.081 -0.448 -1.076 0.00 0.00 +0.043 C ATOM 33 O LIG 1 -6.108 0.808 0.794 0.00 0.00 -0.359 OA ATOM 34 C LIG 1 -4.906 1.262 0.126 0.00 0.00 +0.240 C ATOM 35 C LIG 1 -3.758 0.263 0.312 0.00 0.00 +0.148 C BRANCH 34 36 ATOM 36 C LIG 1 -4.455 2.619 0.664 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -5.413 3.562 0.507 0.00 0.00 -0.168 F ATOM 38 F LIG 1 -3.356 3.060 0.006 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -4.139 2.567 1.978 0.00 0.00 -0.168 F ENDBRANCH 34 36 ENDBRANCH 26 28 ENDBRANCH 1 21 TORSDOF 8