REMARK Name = BDB016925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.470 0.075 0.826 0.00 0.00 -0.236 N ATOM 2 C LIG 1 0.484 -0.608 -0.086 0.00 0.00 +0.162 C ATOM 3 C LIG 1 -0.777 -0.011 0.387 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.579 0.920 1.353 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.741 1.454 1.784 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -2.680 0.849 1.067 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -2.124 -0.113 0.210 0.00 0.00 -0.323 N ATOM 8 C LIG 1 0.824 1.040 1.663 0.00 0.00 +0.273 C ATOM 9 O LIG 1 1.296 1.802 2.490 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 5.174 -2.900 -0.544 0.00 0.00 +0.048 C ATOM 11 C LIG 1 4.646 -1.692 0.185 0.00 0.00 -0.001 A ATOM 12 C LIG 1 5.487 -0.820 0.925 0.00 0.00 +0.181 A ATOM 13 N LIG 1 4.910 0.245 1.583 0.00 0.00 -0.190 N ATOM 14 C LIG 1 5.950 0.886 2.203 0.00 0.00 +0.221 A ATOM 15 N LIG 1 7.080 0.252 1.940 0.00 0.00 -0.126 NA ATOM 16 N LIG 1 3.596 0.582 1.594 0.00 0.00 -0.148 NA ATOM 17 C LIG 1 2.826 -0.199 0.903 0.00 0.00 +0.150 A ATOM 18 N LIG 1 6.786 -0.822 1.135 0.00 0.00 -0.127 NA ATOM 19 C LIG 1 3.330 -1.405 0.169 0.00 0.00 +0.053 A BRANCH 14 20 ATOM 20 C LIG 1 5.767 2.095 3.021 0.00 0.00 +0.410 C ATOM 21 F LIG 1 5.215 3.116 2.310 0.00 0.00 -0.200 F ATOM 22 F LIG 1 4.958 1.873 4.090 0.00 0.00 -0.200 F ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 2 23 ATOM 23 C LIG 1 0.770 -0.320 -1.553 0.00 0.00 -0.021 A ATOM 24 C LIG 1 0.870 -1.379 -2.474 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.136 -1.130 -3.823 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.304 0.179 -4.267 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 1.627 0.482 -5.929 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 1.210 1.242 -3.374 0.00 0.00 +0.020 A ATOM 29 C LIG 1 0.944 0.995 -2.024 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 6 30 ATOM 30 C LIG 1 -4.088 1.075 1.127 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -4.920 1.656 0.004 0.00 0.00 +0.066 C ATOM 32 C LIG 1 -6.208 2.281 0.535 0.00 0.00 +0.165 C ATOM 33 O LIG 1 -6.873 1.339 1.378 0.00 0.00 -0.375 OA ATOM 34 C LIG 1 -6.135 1.104 2.580 0.00 0.00 +0.187 C ATOM 35 C LIG 1 -4.680 0.856 2.319 0.00 0.00 +0.008 C ENDBRANCH 6 30 BRANCH 7 36 ATOM 36 C LIG 1 -2.861 -1.065 -0.617 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -2.898 -0.637 -2.083 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -2.370 -2.506 -0.463 0.00 0.00 +0.030 C ENDBRANCH 7 36 TORSDOF 5