REMARK Name = BDB005484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.773 -0.865 0.948 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.997 0.264 0.667 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.287 -0.124 0.888 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.652 0.428 0.789 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.425 -0.750 1.303 0.00 0.00 -0.250 N ATOM 6 C LIG 1 1.589 -1.859 1.623 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.885 -2.956 2.068 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.251 -1.400 1.341 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.017 -1.862 1.409 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.846 -0.722 1.477 0.00 0.00 +0.074 A ATOM 11 C LIG 1 4.573 0.482 1.510 0.00 0.00 +0.163 A ATOM 12 F LIG 1 3.936 1.663 1.457 0.00 0.00 -0.202 F ATOM 13 C LIG 1 5.965 0.491 1.655 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 6.827 1.983 1.695 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 6.668 -0.702 1.778 0.00 0.00 +0.023 A ATOM 16 C LIG 1 5.971 -1.905 1.761 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.578 -1.913 1.614 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 2.005 0.813 -0.640 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.243 2.160 -0.962 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.547 2.540 -2.272 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.613 1.576 -3.275 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.983 2.045 -4.887 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.378 0.236 -2.979 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.075 -0.144 -1.669 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -3.880 -1.132 -0.388 0.00 0.00 +0.230 A ATOM 26 C LIG 1 -3.216 -0.970 0.812 0.00 0.00 +0.097 A ATOM 27 C LIG 1 -4.035 -0.985 1.918 0.00 0.00 +0.131 A ATOM 28 N LIG 1 -5.381 -1.071 1.858 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 -5.917 -1.171 0.640 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -5.223 -1.222 -0.498 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 -7.289 -1.271 0.557 0.00 0.00 -0.327 N ATOM 32 H LIG 1 -7.654 -1.627 1.430 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -7.548 -1.764 -0.285 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 -3.869 -1.475 -2.713 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -3.113 -1.196 -1.539 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 -1.401 1.615 0.292 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -1.784 1.744 -1.179 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -2.462 2.223 1.210 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6