REMARK Name = BDB063777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.585 0.507 0.409 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.387 -0.111 0.790 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.044 -1.204 0.331 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -2.116 1.631 1.101 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -2.437 1.532 2.462 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.968 2.627 3.151 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -3.161 3.834 2.486 0.00 0.00 +0.041 A ATOM 8 CL LIG 1 -3.815 5.181 3.331 0.00 0.00 -0.084 Cl ATOM 9 C LIG 1 -2.816 3.957 1.143 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -2.287 2.860 0.457 0.00 0.00 +0.025 A ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -2.326 -0.101 -0.735 0.00 0.00 +0.184 C BRANCH 11 12 ATOM 12 C LIG 1 -3.019 -1.442 -0.413 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -3.255 -2.403 -1.423 0.00 0.00 +0.049 A ATOM 14 CL LIG 1 -2.791 -2.148 -3.070 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 -3.896 -3.612 -1.136 0.00 0.00 +0.058 A ATOM 16 C LIG 1 -4.308 -3.877 0.160 0.00 0.00 +0.125 A ATOM 17 F LIG 1 -4.924 -5.033 0.435 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.095 -2.958 1.176 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -3.455 -1.750 0.892 0.00 0.00 +0.010 A ENDBRANCH 11 12 BRANCH 11 21 ATOM 20 O LIG 1 -2.685 1.652 -2.398 0.00 0.00 -0.290 OA ATOM 21 C LIG 1 -3.185 0.832 -1.624 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 C LIG 1 -4.670 0.781 -1.572 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.367 0.763 -2.788 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -6.763 0.719 -2.795 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -7.459 0.709 -1.589 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -9.178 0.654 -1.594 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -6.772 0.751 -0.375 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -5.375 0.794 -0.365 0.00 0.00 +0.013 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 1 11 BRANCH 2 29 ATOM 29 C LIG 1 0.493 0.601 1.814 0.00 0.00 +0.105 C BRANCH 29 30 ATOM 30 C LIG 1 1.947 0.142 1.710 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 2.605 0.667 0.442 0.00 0.00 +0.216 C ATOM 32 N LIG 1 3.845 0.143 0.121 0.00 0.00 -0.299 N ATOM 33 C LIG 1 4.494 0.553 -1.125 0.00 0.00 +0.123 C ATOM 34 C LIG 1 5.340 -0.580 -1.733 0.00 0.00 +0.103 C ATOM 35 N LIG 1 6.365 -1.162 -0.835 0.00 0.00 -0.297 NA ATOM 36 C LIG 1 6.064 -0.895 0.589 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.558 -0.868 0.909 0.00 0.00 +0.123 C ATOM 38 O LIG 1 2.066 1.540 -0.239 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 7.723 -0.710 -1.202 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 8.856 -1.408 -0.430 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 9.034 -0.833 0.862 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 9.740 -1.340 1.298 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 11