REMARK Name = BDB019295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.000 0.029 0.709 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.048 -0.879 0.222 0.00 0.00 +0.043 A ATOM 3 C LIG 1 1.815 -0.387 -0.226 0.00 0.00 +0.090 A ATOM 4 N LIG 1 0.744 -1.069 -0.750 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 -0.169 -0.155 -1.000 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.554 -0.386 -1.530 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -2.456 -0.945 -0.405 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -3.809 -0.255 -0.652 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -4.726 -0.263 0.552 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -5.900 -0.952 0.237 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -6.922 -1.132 1.145 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -6.742 -0.590 2.418 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.570 0.111 2.754 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -7.982 -0.777 3.598 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -5.870 -1.383 -1.081 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -6.606 -1.887 -1.553 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -4.549 0.281 1.814 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -3.406 1.119 -1.093 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -4.688 -1.009 -1.715 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.422 -1.225 -2.888 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -2.276 0.903 -2.032 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -1.323 2.103 -2.172 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -0.470 2.300 -0.928 0.00 0.00 +0.125 C ATOM 24 N LIG 1 0.293 1.095 -0.677 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.558 0.982 -0.168 0.00 0.00 +0.069 A ATOM 26 C LIG 1 2.481 1.908 0.327 0.00 0.00 +0.029 A ATOM 27 C LIG 1 3.711 1.402 0.769 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -2.486 -2.456 -0.230 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -2.532 -2.993 1.068 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.543 -2.159 2.121 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -2.576 -4.371 1.286 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.646 -5.005 2.885 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -2.576 -5.246 0.203 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -2.533 -4.736 -1.093 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -2.491 -3.355 -1.308 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 5.388 -1.672 1.562 0.00 0.00 -0.270 OA ATOM 37 C LIG 1 5.307 -0.513 1.176 0.00 0.00 +0.245 C ATOM 38 N LIG 1 6.382 0.352 1.103 0.00 0.00 -0.299 N ATOM 39 H LIG 1 6.282 1.057 0.380 0.00 0.00 +0.150 HD BRANCH 38 40 ATOM 40 C LIG 1 7.799 -0.099 1.260 0.00 0.00 +0.104 C BRANCH 40 41 ATOM 41 C LIG 1 8.033 -0.899 2.570 0.00 0.00 +0.186 C BRANCH 41 42 ATOM 42 O LIG 1 9.412 -1.232 2.740 0.00 0.00 -0.393 OA ATOM 43 H LIG 1 9.488 -1.652 3.616 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 8.673 1.186 1.286 0.00 0.00 +0.186 C BRANCH 44 45 ATOM 45 O LIG 1 8.260 2.069 2.339 0.00 0.00 -0.393 OA ATOM 46 H LIG 1 7.291 1.989 2.397 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 40 44 BRANCH 40 47 ATOM 47 C LIG 1 8.210 -0.965 0.045 0.00 0.00 +0.186 C BRANCH 47 48 ATOM 48 O LIG 1 7.963 -0.254 -1.175 0.00 0.00 -0.393 OA ATOM 49 H LIG 1 8.164 -0.876 -1.897 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 38 40 ENDBRANCH 1 37 BRANCH 18 50 ATOM 50 C LIG 1 -4.524 1.890 -1.660 0.00 0.00 +0.089 C BRANCH 50 51 ATOM 51 C LIG 1 -4.290 3.368 -1.535 0.00 0.00 +0.003 C ATOM 52 C LIG 1 -3.918 4.001 -0.214 0.00 0.00 +0.005 C ATOM 53 C LIG 1 -5.282 4.234 -0.792 0.00 0.00 +0.005 C ENDBRANCH 50 51 ENDBRANCH 18 50 TORSDOF 11