REMARK Name = BDB005822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.846 0.015 0.201 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.349 0.026 -0.493 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.957 -1.206 -0.314 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.120 -1.853 0.596 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.431 -3.124 1.072 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.601 -3.667 0.581 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.429 -3.063 -0.312 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.119 -1.827 -0.787 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.963 -1.082 0.908 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 4.909 0.328 -1.912 0.00 0.00 +0.030 C ATOM 11 C LIG 1 3.738 0.026 -0.973 0.00 0.00 +0.093 C ATOM 12 N LIG 1 4.219 -0.214 0.400 0.00 0.00 -0.295 N ATOM 13 C LIG 1 4.762 -1.457 0.702 0.00 0.00 +0.219 C ATOM 14 O LIG 1 4.934 -2.341 -0.131 0.00 0.00 -0.275 OA ATOM 15 C LIG 1 3.952 0.837 1.376 0.00 0.00 +0.127 C ATOM 16 C LIG 1 2.474 1.270 1.427 0.00 0.00 +0.127 C ATOM 17 N LIG 1 1.723 1.061 0.158 0.00 0.00 -0.295 N ATOM 18 C LIG 1 2.589 1.092 -1.060 0.00 0.00 +0.093 C ATOM 19 C LIG 1 3.035 2.538 -1.317 0.00 0.00 +0.030 C BRANCH 13 20 ATOM 20 C LIG 1 5.153 -1.711 2.115 0.00 0.00 +0.075 C ATOM 21 C LIG 1 6.345 -2.592 2.423 0.00 0.00 +0.013 C ATOM 22 C LIG 1 6.428 -1.118 2.676 0.00 0.00 +0.013 C ENDBRANCH 13 20 ENDBRANCH 1 17 BRANCH 6 23 ATOM 23 C LIG 1 -2.034 -5.002 1.025 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -3.158 -5.527 0.519 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -3.769 -5.104 -0.160 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -3.314 -6.729 1.087 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -4.228 -7.511 0.876 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -2.269 -6.938 1.954 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -1.443 -5.768 1.882 0.00 0.00 -0.053 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.037 -1.284 -1.772 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -2.714 -1.233 -3.135 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -3.630 -0.710 -4.044 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -3.242 -0.616 -5.712 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -4.852 -0.261 -3.569 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.211 -0.307 -2.265 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -4.304 -0.832 -1.405 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -0.898 1.178 -1.190 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -2.002 1.905 -0.400 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.770 2.871 -1.306 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.977 3.479 -0.587 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.726 3.816 0.895 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -4.438 2.830 1.827 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -2.230 3.903 1.208 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.444 2.643 0.832 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6