REMARK Name = BDB058135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.064 0.225 -1.891 0.00 0.00 +0.221 A ATOM 2 N LIG 1 3.374 0.457 -1.693 0.00 0.00 -0.196 NA ATOM 3 C LIG 1 4.129 0.863 -2.735 0.00 0.00 +0.164 A ATOM 4 C LIG 1 3.566 1.050 -3.986 0.00 0.00 +0.181 A ATOM 5 F LIG 1 4.295 1.441 -5.040 0.00 0.00 -0.200 F ATOM 6 C LIG 1 2.225 0.798 -4.106 0.00 0.00 +0.156 A ATOM 7 N LIG 1 1.459 0.387 -3.078 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.376 -0.215 -0.764 0.00 0.00 -0.284 N ATOM 9 H LIG 1 2.027 -0.293 0.004 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 C LIG 1 -2.620 -1.246 0.161 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -1.599 -1.391 1.102 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -0.286 -1.037 0.773 0.00 0.00 +0.024 A ATOM 13 C LIG 1 0.042 -0.540 -0.500 0.00 0.00 +0.034 A ATOM 14 C LIG 1 -0.991 -0.423 -1.437 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -2.310 -0.771 -1.117 0.00 0.00 +0.015 A BRANCH 10 18 ATOM 16 N LIG 1 -5.022 -0.939 -0.089 0.00 0.00 -0.308 N ATOM 17 H LIG 1 -4.779 -0.085 -0.572 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -4.006 -1.628 0.545 0.00 0.00 +0.244 C ATOM 19 O LIG 1 -4.195 -2.481 1.404 0.00 0.00 -0.270 OA BRANCH 16 27 ATOM 20 C LIG 1 -7.896 1.477 2.813 0.00 0.00 +0.030 C ATOM 21 C LIG 1 -7.500 0.950 1.411 0.00 0.00 +0.043 C ATOM 22 N LIG 1 -8.649 0.871 0.474 0.00 0.00 -0.180 NA ATOM 23 C LIG 1 -8.745 -0.315 -0.411 0.00 0.00 +0.043 C ATOM 24 C LIG 1 -9.487 -1.524 0.208 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -9.546 0.127 -1.656 0.00 0.00 +0.030 C ATOM 26 C LIG 1 -7.338 -0.738 -0.873 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -6.422 -1.123 0.293 0.00 0.00 +0.077 C ATOM 28 C LIG 1 -6.761 -0.391 1.601 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -6.536 2.005 0.818 0.00 0.00 +0.030 C BRANCH 22 30 ATOM 30 O LIG 1 -9.906 0.980 1.193 0.00 0.00 -0.311 OA ATOM 31 H LIG 1 -10.248 1.830 0.856 0.00 0.00 +0.237 HD ENDBRANCH 22 30 ENDBRANCH 16 27 ENDBRANCH 10 18 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 32 ATOM 32 N LIG 1 5.510 1.148 -2.578 0.00 0.00 -0.297 N ATOM 33 H LIG 1 6.024 0.834 -3.395 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 6.293 1.166 -1.406 0.00 0.00 +0.032 A ATOM 35 C LIG 1 5.766 1.450 -0.140 0.00 0.00 +0.024 A ATOM 36 C LIG 1 6.587 1.494 0.993 0.00 0.00 +0.015 A ATOM 37 C LIG 1 7.958 1.251 0.877 0.00 0.00 +0.037 A ATOM 38 C LIG 1 8.511 1.030 -0.388 0.00 0.00 +0.015 A ATOM 39 C LIG 1 7.682 0.990 -1.515 0.00 0.00 +0.024 A BRANCH 37 40 ATOM 40 C LIG 1 8.800 1.332 2.096 0.00 0.00 +0.248 C ATOM 41 N LIG 1 9.909 0.533 2.261 0.00 0.00 -0.280 N ATOM 42 H LIG 1 10.584 0.954 2.890 0.00 0.00 +0.155 HD ATOM 43 O LIG 1 8.571 2.223 2.914 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 10.249 -0.718 1.706 0.00 0.00 +0.052 A ATOM 45 C LIG 1 9.355 -1.760 1.400 0.00 0.00 +0.062 A ATOM 46 CL LIG 1 7.693 -1.762 1.875 0.00 0.00 -0.082 Cl ATOM 47 C LIG 1 9.829 -2.941 0.813 0.00 0.00 +0.022 A ATOM 48 C LIG 1 11.189 -3.111 0.560 0.00 0.00 +0.002 A ATOM 49 C LIG 1 12.087 -2.111 0.916 0.00 0.00 +0.002 A ATOM 50 C LIG 1 11.622 -0.930 1.499 0.00 0.00 +0.025 A ENDBRANCH 41 44 ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 3 32 TORSDOF 9