REMARK Name = BDB019313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.726 -1.099 -0.601 0.00 0.00 +0.134 A ATOM 2 C LIG 1 4.975 -0.002 0.243 0.00 0.00 +0.081 A ATOM 3 C LIG 1 3.980 0.549 1.067 0.00 0.00 +0.046 A ATOM 4 C LIG 1 2.699 -0.005 1.010 0.00 0.00 +0.090 A ATOM 5 N LIG 1 1.563 0.358 1.692 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.625 -0.469 1.281 0.00 0.00 +0.116 A ATOM 7 C LIG 1 -0.819 -0.466 1.689 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -1.560 0.688 0.974 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -2.931 0.079 0.629 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.667 0.824 -0.464 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.879 1.306 0.038 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.763 2.036 -0.727 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.401 2.280 -2.052 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.189 1.799 -2.579 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -6.462 3.183 -3.064 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -5.038 0.928 1.364 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -5.837 1.138 1.944 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.310 1.060 -1.782 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -2.585 -1.333 0.269 0.00 0.00 -0.281 NA ATOM 20 C LIG 1 -3.956 0.179 1.816 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -3.860 -0.313 2.931 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -1.601 -1.759 1.298 0.00 0.00 +0.071 C ATOM 23 C LIG 1 -0.673 -2.905 0.861 0.00 0.00 +0.041 C ATOM 24 C LIG 1 0.344 -2.449 -0.175 0.00 0.00 +0.125 C ATOM 25 N LIG 1 1.129 -1.363 0.371 0.00 0.00 -0.327 N ATOM 26 C LIG 1 2.453 -1.083 0.162 0.00 0.00 +0.072 A ATOM 27 C LIG 1 3.439 -1.655 -0.657 0.00 0.00 +0.074 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -1.573 2.038 1.675 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.429 3.208 0.908 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.279 3.103 -0.423 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.448 4.473 1.497 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.281 5.891 0.535 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.611 4.596 2.874 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.758 3.450 3.654 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.740 2.183 3.061 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 6.322 0.593 0.344 0.00 0.00 +0.250 C ATOM 37 N LIG 1 6.766 1.428 -0.681 0.00 0.00 -0.304 N ATOM 38 C LIG 1 8.140 1.893 -0.651 0.00 0.00 +0.132 C ATOM 39 C LIG 1 6.008 1.728 -1.887 0.00 0.00 +0.132 C ATOM 40 O LIG 1 6.970 0.344 1.358 0.00 0.00 -0.270 OA ENDBRANCH 2 36 BRANCH 1 42 ATOM 41 C LIG 1 5.654 -2.828 -1.959 0.00 0.00 +0.277 C ATOM 42 O LIG 1 5.784 -1.550 -1.350 0.00 0.00 -0.494 OA ENDBRANCH 1 42 BRANCH 19 43 ATOM 43 C LIG 1 -3.766 -2.205 0.167 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -3.506 -3.374 -0.740 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.377 -3.603 -1.954 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -2.947 -3.187 -2.131 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 19 43 TORSDOF 5