REMARK Name = BDB019273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.386 0.339 0.089 0.00 0.00 -0.279 NA ATOM 2 C LIG 1 0.200 -1.130 0.293 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.817 -1.999 -0.777 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.699 -2.908 -0.184 0.00 0.00 +0.040 A ATOM 5 C LIG 1 2.402 -3.844 -0.911 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.199 -3.856 -2.292 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.318 -2.950 -2.909 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 3.048 -5.000 -3.260 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.756 -2.702 1.187 0.00 0.00 -0.283 N ATOM 10 H LIG 1 2.331 -3.218 1.837 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.617 -2.009 -2.148 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.918 -1.663 1.582 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.791 -1.254 2.726 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.342 -1.274 0.380 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.741 -0.069 1.237 0.00 0.00 +0.084 C ATOM 16 C LIG 1 -2.964 0.621 0.787 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -4.242 0.349 0.764 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -4.814 1.478 0.200 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -3.848 2.444 -0.111 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -4.152 3.676 -0.690 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -5.504 3.922 -0.958 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -6.498 2.976 -0.659 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -6.163 1.743 -0.076 0.00 0.00 +0.044 A ATOM 24 N LIG 1 -2.700 1.854 0.284 0.00 0.00 -0.326 N ATOM 25 C LIG 1 -1.300 2.208 0.284 0.00 0.00 +0.143 C ATOM 26 C LIG 1 -0.621 0.988 0.963 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -1.879 -2.626 0.823 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -2.284 -3.552 -0.153 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.197 -3.215 -1.451 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -2.766 -4.815 0.195 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.245 -5.938 -1.020 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -2.855 -5.179 1.535 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.458 -4.277 2.521 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.973 -3.013 2.169 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 22 35 ATOM 35 C LIG 1 -7.904 3.322 -0.978 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -8.283 4.364 -1.482 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -8.772 2.350 -0.651 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -9.644 2.710 -0.915 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 22 35 BRANCH 1 39 ATOM 39 C LIG 1 1.726 0.906 0.320 0.00 0.00 +0.091 C BRANCH 39 40 ATOM 40 C LIG 1 2.763 0.583 -0.768 0.00 0.00 +0.050 C BRANCH 40 43 ATOM 41 C LIG 1 6.159 1.729 0.554 0.00 0.00 +0.120 A ATOM 42 C LIG 1 4.989 0.988 0.357 0.00 0.00 +0.049 A ATOM 43 C LIG 1 4.028 1.387 -0.583 0.00 0.00 -0.043 A ATOM 44 C LIG 1 4.251 2.550 -1.327 0.00 0.00 +0.004 A ATOM 45 C LIG 1 5.415 3.293 -1.135 0.00 0.00 +0.004 A ATOM 46 C LIG 1 6.368 2.885 -0.197 0.00 0.00 +0.045 A BRANCH 41 48 ATOM 47 C LIG 1 8.216 1.928 1.728 0.00 0.00 +0.277 C ATOM 48 O LIG 1 7.004 1.220 1.502 0.00 0.00 -0.495 OA ENDBRANCH 41 48 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 7