REMARK Name = BDB010545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.236 1.380 -0.411 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.614 0.149 -0.528 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.547 -0.819 -0.220 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.670 -0.091 0.148 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.822 -0.637 0.567 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.782 -1.969 0.601 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.752 -2.777 0.255 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.605 -2.207 -0.181 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -2.469 1.247 0.013 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 0.308 4.742 -0.052 0.00 0.00 +0.034 C ATOM 11 C LIG 1 -0.879 3.761 0.110 0.00 0.00 +0.055 C ATOM 12 N LIG 1 -0.593 2.539 -0.739 0.00 0.00 -0.291 N ATOM 13 C LIG 1 -0.711 2.859 -2.197 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -2.030 3.579 -2.519 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -2.172 4.777 -1.745 0.00 0.00 -0.376 OA ATOM 16 C LIG 1 -2.194 4.452 -0.343 0.00 0.00 +0.185 C ATOM 17 C LIG 1 -0.960 3.428 1.615 0.00 0.00 +0.034 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -5.000 -2.673 1.061 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -5.006 -4.016 1.089 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -4.258 -4.634 0.822 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -6.211 -4.392 1.537 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -6.588 -5.542 1.697 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -6.952 -3.264 1.787 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -6.114 -2.149 1.459 0.00 0.00 -0.051 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 -0.547 -3.123 -0.583 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -0.219 -3.301 -1.936 0.00 0.00 +0.030 A ATOM 27 C LIG 1 0.796 -4.183 -2.307 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 1.202 -4.361 -3.969 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 1.488 -4.915 -1.345 0.00 0.00 +0.020 A ATOM 30 C LIG 1 1.155 -4.770 0.001 0.00 0.00 +0.002 A ATOM 31 C LIG 1 0.141 -3.886 0.377 0.00 0.00 +0.010 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 0.776 -0.058 -0.899 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.694 -0.444 0.278 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.871 0.729 1.261 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.172 0.613 2.046 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.394 0.702 1.116 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.607 0.046 1.777 0.00 0.00 +0.007 C ATOM 38 C LIG 1 4.120 0.104 -0.277 0.00 0.00 +0.003 C ATOM 39 C LIG 1 3.048 -0.979 -0.236 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5