REMARK Name = BDB005835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.752 0.066 0.135 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.465 0.506 -0.356 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.615 1.833 0.010 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.521 2.088 0.782 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.715 3.330 1.382 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.281 4.258 1.152 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.386 4.042 0.394 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.572 2.834 -0.201 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.345 1.000 0.834 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 1.016 -1.830 2.334 0.00 0.00 +0.029 C ATOM 11 C LIG 1 1.844 -1.910 1.049 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.203 -1.198 -0.107 0.00 0.00 -0.292 N ATOM 13 C LIG 1 2.030 -1.296 -1.349 0.00 0.00 +0.091 C ATOM 14 C LIG 1 1.935 -2.707 -1.938 0.00 0.00 +0.029 C ATOM 15 C LIG 1 3.502 -0.875 -1.107 0.00 0.00 +0.130 C ATOM 16 N LIG 1 4.114 -1.516 0.062 0.00 0.00 -0.298 N ATOM 17 C LIG 1 5.494 -1.708 0.205 0.00 0.00 +0.223 C ATOM 18 O LIG 1 5.971 -2.058 1.292 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 3.302 -1.465 1.287 0.00 0.00 +0.130 C BRANCH 17 20 ATOM 20 C LIG 1 6.379 -1.498 -1.035 0.00 0.00 +0.126 C ATOM 21 C LIG 1 6.744 -0.061 -1.426 0.00 0.00 +0.174 C ATOM 22 O LIG 1 8.127 -0.439 -1.637 0.00 0.00 -0.378 OA ATOM 23 C LIG 1 7.899 -1.652 -0.870 0.00 0.00 +0.174 C ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 24 ATOM 24 C LIG 1 -0.181 5.603 1.741 0.00 0.00 +0.201 A ATOM 25 N LIG 1 -1.153 6.494 1.505 0.00 0.00 -0.270 N ATOM 26 H LIG 1 -1.979 6.355 0.948 0.00 0.00 +0.174 HD ATOM 27 C LIG 1 -0.812 7.619 2.148 0.00 0.00 +0.440 A ATOM 28 O LIG 1 -1.451 8.658 2.166 0.00 0.00 -0.221 OA ATOM 29 O LIG 1 0.385 7.405 2.788 0.00 0.00 -0.295 OA ATOM 30 N LIG 1 0.768 6.056 2.491 0.00 0.00 -0.053 NA ENDBRANCH 6 24 BRANCH 8 31 ATOM 31 C LIG 1 -2.751 2.729 -1.039 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -2.671 2.796 -2.437 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -3.829 2.700 -3.202 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 -3.748 2.759 -4.915 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -5.043 2.548 -2.550 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -5.167 2.494 -1.203 0.00 0.00 -0.261 NA ATOM 37 C LIG 1 -4.024 2.601 -0.484 0.00 0.00 +0.120 A ENDBRANCH 8 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.396 -0.335 -1.088 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -2.088 -1.427 -0.250 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -2.975 -2.292 -1.161 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.699 -3.385 -0.376 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -4.521 -2.802 0.780 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -5.193 -3.917 1.579 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -3.640 -1.938 1.690 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -2.918 -0.845 0.904 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 6