REMARK Name = BDB042417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.899 -0.559 -1.030 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -1.796 -1.185 -0.148 0.00 0.00 +0.154 A ATOM 3 F LIG 1 -1.345 -2.158 0.664 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -3.162 -0.857 -0.122 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -3.670 0.106 -1.027 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -2.784 0.730 -1.911 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -1.422 0.406 -1.908 0.00 0.00 +0.013 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -5.047 0.431 -0.956 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -5.271 1.630 -0.106 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -6.722 2.140 -0.256 0.00 0.00 +0.103 C ATOM 11 N LIG 1 -7.111 2.514 -1.635 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -7.139 3.962 -1.820 0.00 0.00 +0.105 C ATOM 13 C LIG 1 -6.235 1.875 -2.641 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -5.776 0.453 -2.248 0.00 0.00 +0.120 C ENDBRANCH 5 8 BRANCH 1 18 ATOM 15 C LIG 1 3.301 -1.498 -1.061 0.00 0.00 +0.037 A ATOM 16 C LIG 1 2.591 -1.430 -2.261 0.00 0.00 +0.013 A ATOM 17 C LIG 1 1.225 -1.124 -2.249 0.00 0.00 +0.009 A ATOM 18 C LIG 1 0.541 -0.891 -1.042 0.00 0.00 -0.015 A ATOM 19 C LIG 1 1.273 -0.992 0.156 0.00 0.00 +0.009 A ATOM 20 C LIG 1 2.636 -1.304 0.152 0.00 0.00 +0.013 A BRANCH 15 25 ATOM 21 N LIG 1 7.658 0.501 1.113 0.00 0.00 -0.300 NA ATOM 22 C LIG 1 6.662 1.119 0.222 0.00 0.00 +0.103 C ATOM 23 C LIG 1 5.381 0.271 0.111 0.00 0.00 +0.123 C ATOM 24 N LIG 1 5.648 -1.086 -0.377 0.00 0.00 -0.295 N ATOM 25 C LIG 1 4.740 -1.852 -1.102 0.00 0.00 +0.247 C ATOM 26 O LIG 1 5.075 -2.815 -1.789 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 7.048 -1.502 -0.369 0.00 0.00 +0.123 C ATOM 28 C LIG 1 7.837 -0.942 0.833 0.00 0.00 +0.103 C BRANCH 21 30 ATOM 29 C LIG 1 9.798 0.897 2.306 0.00 0.00 +0.020 C ATOM 30 C LIG 1 8.915 1.254 1.115 0.00 0.00 +0.081 C ENDBRANCH 21 30 ENDBRANCH 15 25 ENDBRANCH 1 18 BRANCH 4 31 ATOM 31 N LIG 1 -4.084 -1.489 0.761 0.00 0.00 -0.294 N ATOM 32 H LIG 1 -5.012 -1.112 0.544 0.00 0.00 +0.154 HD BRANCH 31 33 ATOM 33 C LIG 1 -3.946 -1.533 2.177 0.00 0.00 +0.149 A ATOM 34 C LIG 1 -4.924 -2.236 2.888 0.00 0.00 +0.103 A ATOM 35 C LIG 1 -4.783 -2.141 4.266 0.00 0.00 +0.155 A ATOM 36 CL LIG 1 -5.936 -2.856 5.331 0.00 0.00 -0.060 Cl ATOM 37 N LIG 1 -3.771 -1.537 4.914 0.00 0.00 -0.222 NA ATOM 38 C LIG 1 -2.871 -0.959 4.118 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.912 -0.911 2.781 0.00 0.00 -0.219 NA BRANCH 34 40 ATOM 40 N LIG 1 -6.063 -2.776 2.242 0.00 0.00 -0.353 N ATOM 41 H LIG 1 -5.827 -3.104 1.304 0.00 0.00 +0.143 HD ATOM 42 H LIG 1 -6.519 -3.498 2.798 0.00 0.00 +0.143 HD ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 4 31 TORSDOF 7