REMARK Name = BDB010000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.015 0.605 -0.796 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.062 0.393 0.187 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.543 -0.820 -0.059 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.131 -1.304 -1.169 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.089 -2.502 -1.727 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.038 -3.196 -1.088 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.762 -2.796 -0.017 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.558 -1.580 0.522 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.053 -0.413 -1.632 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.986 1.956 -0.064 0.00 0.00 +0.131 A ATOM 11 C LIG 1 1.864 1.791 -0.888 0.00 0.00 +0.059 A ATOM 12 C LIG 1 1.552 2.793 -1.815 0.00 0.00 +0.018 A ATOM 13 C LIG 1 2.328 3.959 -1.900 0.00 0.00 -0.050 A ATOM 14 C LIG 1 1.954 5.045 -2.865 0.00 0.00 +0.044 C ATOM 15 C LIG 1 3.417 4.121 -1.034 0.00 0.00 +0.007 A ATOM 16 C LIG 1 3.748 3.121 -0.119 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 17 O LIG 1 3.315 1.001 0.865 0.00 0.00 -0.491 OA BRANCH 17 18 ATOM 18 C LIG 1 4.245 0.059 0.299 0.00 0.00 +0.231 C BRANCH 18 19 ATOM 19 C LIG 1 3.950 -1.308 0.908 0.00 0.00 +0.069 C BRANCH 19 20 ATOM 20 C LIG 1 4.947 -2.372 0.465 0.00 0.00 +0.163 C BRANCH 20 22 ATOM 21 C LIG 1 4.001 -3.018 -1.622 0.00 0.00 +0.193 C ATOM 22 O LIG 1 5.113 -2.436 -0.948 0.00 0.00 -0.383 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -1.314 -4.573 -1.632 0.00 0.00 +0.375 C ATOM 24 O LIG 1 -0.756 -5.115 -2.572 0.00 0.00 -0.242 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.290 -5.235 -0.965 0.00 0.00 -0.475 OA ATOM 26 H LIG 1 -2.343 -6.095 -1.429 0.00 0.00 +0.296 HD ENDBRANCH 23 25 ENDBRANCH 6 23 BRANCH 8 27 ATOM 27 N LIG 1 -2.320 -1.136 1.592 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -2.483 -0.139 1.565 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.515 -1.861 2.039 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -3.170 -3.212 2.660 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -4.589 -1.841 0.978 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -4.975 -3.041 0.145 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -5.919 -2.527 1.195 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 34 ATOM 34 C LIG 1 -0.179 1.288 1.310 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -0.941 2.530 0.905 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -2.141 2.465 0.177 0.00 0.00 +0.007 A ATOM 37 C LIG 1 -2.820 3.632 -0.181 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.311 4.874 0.190 0.00 0.00 +0.041 A ATOM 39 CL LIG 1 -3.146 6.310 -0.257 0.00 0.00 -0.084 Cl ATOM 40 C LIG 1 -1.130 4.959 0.921 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -0.450 3.792 1.280 0.00 0.00 +0.007 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 13