REMARK Name = BDB048530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.448 0.106 -0.410 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -2.612 0.878 -1.585 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.490 1.143 -2.378 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.232 0.652 -2.014 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.057 -0.115 -0.850 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.187 -0.378 -0.053 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.919 1.331 -1.915 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.001 2.804 -2.064 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.467 3.218 -2.335 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.030 2.555 -3.534 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.430 2.927 -3.722 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.897 1.085 -3.394 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.439 0.642 -3.123 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 1.271 -0.639 -0.482 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.400 0.192 -0.452 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.660 -0.312 -0.110 0.00 0.00 +0.024 A ATOM 17 C LIG 1 3.827 -1.663 0.213 0.00 0.00 +0.033 A ATOM 18 C LIG 1 2.712 -2.498 0.192 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.452 -1.991 -0.152 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 5.126 -2.088 0.549 0.00 0.00 -0.284 N ATOM 21 H LIG 1 5.851 -1.382 0.525 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 5.551 -3.362 0.875 0.00 0.00 +0.234 C ATOM 23 O LIG 1 4.866 -4.382 0.865 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 7.054 -3.448 1.183 0.00 0.00 +0.203 C BRANCH 24 25 ATOM 25 N LIG 1 7.660 -2.191 1.591 0.00 0.00 -0.273 N ATOM 26 H LIG 1 7.622 -1.904 2.560 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 8.378 -1.401 0.748 0.00 0.00 +0.401 C ATOM 28 O LIG 1 8.515 -1.607 -0.445 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 8.862 -0.350 1.446 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 9.658 0.670 0.787 0.00 0.00 +0.107 C ATOM 31 C LIG 1 10.009 1.671 1.899 0.00 0.00 +0.055 C ATOM 32 C LIG 1 8.847 1.401 -0.290 0.00 0.00 +0.055 C ATOM 33 C LIG 1 10.959 0.085 0.226 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 35 ATOM 34 C LIG 1 -3.783 -0.835 1.496 0.00 0.00 +0.250 C ATOM 35 N LIG 1 -3.624 -0.117 0.336 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -4.433 0.316 -0.105 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 -2.908 -1.405 2.137 0.00 0.00 -0.270 OA BRANCH 34 42 ATOM 38 C LIG 1 -8.847 -1.420 1.176 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -7.581 -1.099 1.919 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -6.315 -1.126 1.302 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -6.210 -1.583 -0.369 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -5.162 -0.835 2.052 0.00 0.00 +0.057 A ATOM 43 C LIG 1 -5.269 -0.542 3.423 0.00 0.00 +0.040 A ATOM 44 C LIG 1 -6.514 -0.464 4.041 0.00 0.00 +0.061 A ATOM 45 C LIG 1 -7.650 -0.782 3.283 0.00 0.00 +0.148 A ATOM 46 F LIG 1 -8.848 -0.763 3.895 0.00 0.00 -0.203 F BRANCH 44 47 ATOM 47 N LIG 1 -6.602 -0.287 5.429 0.00 0.00 -0.356 N ATOM 48 H LIG 1 -5.852 0.256 5.843 0.00 0.00 +0.142 HD ATOM 49 H LIG 1 -7.527 0.002 5.742 0.00 0.00 +0.142 HD ENDBRANCH 44 47 ENDBRANCH 34 42 ENDBRANCH 1 35 TORSDOF 10