REMARK Name = BDB005836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.777 -0.426 0.127 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.514 -0.224 -0.329 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.236 -1.377 -0.066 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.354 -2.146 0.692 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.750 -3.369 1.234 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.049 -3.754 0.966 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.901 -3.035 0.198 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.521 -1.853 -0.354 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.874 -1.555 0.784 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 6.077 -0.126 0.398 0.00 0.00 +0.241 C ATOM 11 N LIG 1 4.753 0.159 0.081 0.00 0.00 -0.296 N ATOM 12 C LIG 1 3.943 -0.594 -0.881 0.00 0.00 +0.130 C ATOM 13 C LIG 1 2.661 0.172 -1.293 0.00 0.00 +0.091 C ATOM 14 C LIG 1 1.970 -0.564 -2.446 0.00 0.00 +0.029 C ATOM 15 N LIG 1 1.781 0.472 -0.104 0.00 0.00 -0.292 N ATOM 16 C LIG 1 2.586 0.774 1.145 0.00 0.00 +0.091 C ATOM 17 C LIG 1 1.901 1.874 1.954 0.00 0.00 +0.029 C ATOM 18 C LIG 1 4.040 1.197 0.830 0.00 0.00 +0.130 C ATOM 19 O LIG 1 6.696 0.537 1.232 0.00 0.00 -0.273 OA BRANCH 10 20 ATOM 20 C LIG 1 6.732 -1.306 -0.356 0.00 0.00 +0.255 C BRANCH 20 22 ATOM 21 C LIG 1 9.052 -0.835 -0.312 0.00 0.00 +0.194 C ATOM 22 O LIG 1 8.017 -1.728 0.075 0.00 0.00 -0.374 OA ENDBRANCH 20 22 ENDBRANCH 10 20 ENDBRANCH 1 15 BRANCH 6 23 ATOM 23 C LIG 1 -2.603 -5.022 1.499 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -1.956 -5.735 2.437 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -1.099 -5.551 2.926 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -2.725 -6.799 2.714 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -2.469 -7.662 3.538 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -3.842 -6.750 1.923 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -3.725 -5.558 1.143 0.00 0.00 -0.053 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.494 -1.234 -1.239 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -3.280 -1.134 -2.621 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -4.242 -0.537 -3.430 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -3.981 -0.380 -5.119 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.402 -0.061 -2.841 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.659 -0.152 -1.515 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -4.713 -0.757 -0.755 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -0.996 1.006 -0.933 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.322 2.149 0.050 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.278 1.713 1.175 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.042 2.898 1.752 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.962 3.531 0.694 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -4.290 4.975 1.078 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.374 3.446 -0.726 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.849 3.382 -0.715 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 7