REMARK Name = BDB005825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.172 0.473 0.344 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.092 0.546 -0.203 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.613 1.792 0.102 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.358 2.354 0.934 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.168 3.609 1.508 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.023 4.229 1.189 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.974 3.715 0.367 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.784 2.497 -0.206 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.442 1.531 1.067 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 6.452 -2.222 2.428 0.00 0.00 +0.109 C ATOM 11 C LIG 1 5.912 -2.231 1.020 0.00 0.00 +0.213 C ATOM 12 N LIG 1 4.792 -1.456 0.770 0.00 0.00 -0.295 N ATOM 13 C LIG 1 4.242 -1.398 -0.585 0.00 0.00 +0.096 C ATOM 14 C LIG 1 3.157 -0.305 -0.697 0.00 0.00 +0.097 C ATOM 15 C LIG 1 2.878 -0.299 -2.192 0.00 0.00 +0.024 C ATOM 16 C LIG 1 4.266 -0.462 -2.822 0.00 0.00 +0.004 C ATOM 17 N LIG 1 1.975 -0.610 0.150 0.00 0.00 -0.295 N ATOM 18 C LIG 1 2.384 -1.261 1.439 0.00 0.00 +0.127 C ATOM 19 C LIG 1 5.188 -0.996 -1.716 0.00 0.00 +0.024 C ATOM 20 C LIG 1 3.862 -0.998 1.822 0.00 0.00 +0.127 C ATOM 21 O LIG 1 6.468 -2.900 0.149 0.00 0.00 -0.276 OA ENDBRANCH 1 17 BRANCH 6 22 ATOM 22 C LIG 1 -1.331 5.556 1.746 0.00 0.00 +0.201 A ATOM 23 N LIG 1 -2.482 6.154 1.413 0.00 0.00 -0.270 N ATOM 24 H LIG 1 -3.194 5.796 0.798 0.00 0.00 +0.174 HD ATOM 25 C LIG 1 -2.506 7.332 2.049 0.00 0.00 +0.440 A ATOM 26 O LIG 1 -3.397 8.164 1.992 0.00 0.00 -0.221 OA ATOM 27 O LIG 1 -1.350 7.450 2.784 0.00 0.00 -0.295 OA ATOM 28 N LIG 1 -0.600 6.250 2.554 0.00 0.00 -0.053 NA ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -2.823 2.072 -1.127 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -2.625 2.071 -2.515 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -3.652 1.661 -3.361 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 -3.420 1.631 -5.060 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -4.857 1.270 -2.799 0.00 0.00 +0.130 A ATOM 34 N LIG 1 -5.096 1.271 -1.466 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 -4.082 1.686 -0.668 0.00 0.00 +0.120 A ENDBRANCH 8 29 BRANCH 2 36 ATOM 36 C LIG 1 -0.728 -0.543 -0.923 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -1.167 -1.735 -0.045 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -1.805 -2.838 -0.916 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -3.326 -2.728 -0.962 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -3.960 -2.861 0.435 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -4.463 -4.283 0.687 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -3.003 -2.431 1.560 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.094 -1.296 1.106 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 5