REMARK Name = BDB039140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.460 0.643 0.384 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.447 -0.264 0.129 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.079 0.219 0.231 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.037 -0.712 -0.340 0.00 0.00 +0.002 A ATOM 5 C LIG 1 3.366 -1.993 -0.854 0.00 0.00 -0.021 A ATOM 6 C LIG 1 2.361 -2.799 -1.417 0.00 0.00 +0.047 A ATOM 7 C LIG 1 1.019 -2.395 -1.441 0.00 0.00 +0.048 A ATOM 8 C LIG 1 0.706 -1.145 -0.895 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.478 -0.442 -0.738 0.00 0.00 -0.326 N ATOM 10 C LIG 1 -0.166 0.793 -0.190 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.128 0.851 0.073 0.00 0.00 -0.232 NA ATOM 12 CL LIG 1 2.727 -4.335 -2.127 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 4.814 -2.429 -0.848 0.00 0.00 +0.056 C ATOM 14 C LIG 1 1.683 -0.316 -0.366 0.00 0.00 +0.094 A ATOM 15 C LIG 1 5.638 -1.704 0.213 0.00 0.00 +0.116 C ATOM 16 O LIG 1 6.280 1.845 0.540 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 -1.059 1.968 0.131 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -1.581 1.921 1.577 0.00 0.00 +0.011 C ATOM 19 C LIG 1 -2.767 2.862 1.819 0.00 0.00 +0.001 C ATOM 20 C LIG 1 -2.730 4.082 0.905 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -2.753 3.695 -0.578 0.00 0.00 +0.001 C ATOM 22 C LIG 1 -2.174 2.301 -0.854 0.00 0.00 +0.011 C ENDBRANCH 10 17 BRANCH 1 24 ATOM 23 C LIG 1 8.760 0.964 0.693 0.00 0.00 +0.282 C ATOM 24 O LIG 1 7.687 0.056 0.442 0.00 0.00 -0.454 OA ENDBRANCH 1 24 BRANCH 9 25 ATOM 25 C LIG 1 -1.784 -0.958 -1.128 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 C LIG 1 -2.576 -1.563 0.049 0.00 0.00 +0.147 C BRANCH 26 27 ATOM 27 C LIG 1 -4.060 -1.244 -0.064 0.00 0.00 -0.032 A ATOM 28 C LIG 1 -4.813 -1.689 -1.162 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -6.174 -1.395 -1.253 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.798 -0.657 -0.250 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.064 -0.214 0.847 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.703 -0.508 0.943 0.00 0.00 +0.004 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -2.364 -3.071 0.155 0.00 0.00 +0.314 C ATOM 34 O LIG 1 -1.780 -3.758 -0.668 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.909 -3.616 1.270 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -3.430 -2.992 1.811 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 26 ENDBRANCH 9 25 TORSDOF 7