REMARK Name = BDB018005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.796 -0.004 -0.606 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.253 -1.264 -0.909 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.778 -2.365 -0.836 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.195 -1.084 -1.301 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.159 -1.240 -0.120 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.277 -0.214 -0.446 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.959 0.342 0.787 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.327 0.058 0.731 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.210 0.434 1.720 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.682 1.121 2.813 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.310 1.412 2.897 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.730 1.621 4.085 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.631 -0.635 -0.430 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.547 -0.955 -0.708 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.435 1.020 1.878 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.665 0.765 -1.375 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.498 -0.860 -1.205 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.490 -1.441 -2.280 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.281 0.398 -1.640 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.809 1.037 -0.780 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.601 -2.650 0.229 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.855 -2.974 1.572 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.686 -2.029 2.512 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.277 -4.249 1.949 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.589 -4.617 3.602 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.456 -5.235 0.983 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.213 -4.936 -0.357 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.790 -3.655 -0.731 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.687 0.807 0.939 0.00 0.00 +0.059 A ATOM 30 C LIG 1 5.345 -0.483 0.530 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.065 -0.751 0.022 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.097 0.256 -0.092 0.00 0.00 +0.036 A ATOM 33 C LIG 1 3.457 1.548 0.322 0.00 0.00 +0.024 A ATOM 34 C LIG 1 4.734 1.823 0.831 0.00 0.00 +0.017 A BRANCH 29 35 ATOM 35 C LIG 1 7.027 1.151 1.486 0.00 0.00 +0.339 C ATOM 36 O LIG 1 7.338 2.276 1.847 0.00 0.00 -0.245 OA BRANCH 35 38 ATOM 37 C LIG 1 9.134 0.309 2.038 0.00 0.00 +0.280 C ATOM 38 O LIG 1 7.827 0.056 1.522 0.00 0.00 -0.464 OA ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 1 32 BRANCH 16 39 ATOM 39 C LIG 1 -2.027 2.165 -1.286 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -1.674 2.876 -2.562 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.613 3.900 -3.151 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.423 2.576 -3.837 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 6