REMARK Name = BDB006577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.301 -0.087 0.878 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.506 -1.385 0.443 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.218 -1.849 0.188 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.008 -3.122 -0.343 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.145 -3.867 -0.590 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.400 -3.430 -0.327 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 0.725 -0.920 0.526 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.618 -2.200 0.205 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.064 0.117 0.980 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 0.578 1.280 1.473 0.00 0.00 -0.293 N ATOM 11 C LIG 1 1.894 1.746 0.925 0.00 0.00 +0.107 C ATOM 12 C LIG 1 3.071 0.937 1.514 0.00 0.00 +0.153 C ATOM 13 C LIG 1 4.393 1.466 0.934 0.00 0.00 +0.118 C ATOM 14 N LIG 1 4.445 1.508 -0.541 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 3.320 2.293 -1.071 0.00 0.00 +0.087 C ATOM 16 O LIG 1 3.088 1.076 2.953 0.00 0.00 -0.372 OA ATOM 17 C LIG 1 1.860 0.577 3.510 0.00 0.00 +0.179 C ATOM 18 C LIG 1 1.942 1.818 -0.602 0.00 0.00 +0.040 C ATOM 19 C LIG 1 0.634 1.333 2.964 0.00 0.00 +0.136 C BRANCH 14 20 ATOM 20 C LIG 1 4.505 0.169 -1.156 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 5.780 -0.583 -0.842 0.00 0.00 -0.033 A ATOM 22 C LIG 1 5.743 -1.785 -0.120 0.00 0.00 +0.005 A ATOM 23 C LIG 1 6.921 -2.478 0.162 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.147 -1.978 -0.274 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.197 -0.783 -0.990 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.021 -0.089 -1.273 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 9 10 BRANCH 5 27 ATOM 27 C LIG 1 -1.067 -5.232 -1.168 0.00 0.00 +0.201 A ATOM 28 N LIG 1 0.109 -5.857 -1.351 0.00 0.00 -0.270 N ATOM 29 H LIG 1 1.046 -5.571 -1.138 0.00 0.00 +0.174 HD ATOM 30 C LIG 1 -0.170 -7.062 -1.870 0.00 0.00 +0.440 A ATOM 31 O LIG 1 0.654 -7.916 -2.156 0.00 0.00 -0.221 OA ATOM 32 O LIG 1 -1.526 -7.172 -2.021 0.00 0.00 -0.295 OA ATOM 33 N LIG 1 -2.080 -5.945 -1.541 0.00 0.00 -0.053 NA ENDBRANCH 5 27 BRANCH 8 34 ATOM 34 C LIG 1 -4.002 -1.873 0.498 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -4.478 -1.762 1.811 0.00 0.00 +0.033 A ATOM 36 C LIG 1 -5.815 -1.448 2.041 0.00 0.00 +0.060 A ATOM 37 CL LIG 1 -6.405 -1.280 3.643 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -6.649 -1.261 0.950 0.00 0.00 +0.130 A ATOM 39 N LIG 1 -6.237 -1.376 -0.334 0.00 0.00 -0.261 NA ATOM 40 C LIG 1 -4.935 -1.702 -0.526 0.00 0.00 +0.120 A ENDBRANCH 8 34 BRANCH 1 41 ATOM 41 C LIG 1 -2.312 0.932 1.109 0.00 0.00 +0.128 C BRANCH 41 46 ATOM 42 C LIG 1 -4.503 4.342 -3.119 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.840 3.777 -1.864 0.00 0.00 -0.014 C ATOM 44 C LIG 1 -2.609 2.941 -2.232 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.954 2.321 -0.999 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -2.951 1.491 -0.176 0.00 0.00 +0.009 C ATOM 47 C LIG 1 -4.184 2.334 0.185 0.00 0.00 +0.005 C ATOM 48 C LIG 1 -4.838 2.944 -1.052 0.00 0.00 +0.003 C ENDBRANCH 41 46 ENDBRANCH 1 41 TORSDOF 7