REMARK Name = BDB019901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.907 2.847 -0.249 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.162 2.233 0.409 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.138 0.855 0.648 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.977 0.099 0.261 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.054 0.689 -0.417 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.999 2.071 -0.671 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -0.960 6.184 -1.569 0.00 0.00 -0.271 N ATOM 8 N LIG 1 -0.794 6.548 -0.286 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 -0.750 5.380 0.394 0.00 0.00 +0.173 A ATOM 10 C LIG 1 -0.891 4.274 -0.497 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -1.032 4.835 -1.748 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 -0.587 5.317 1.890 0.00 0.00 +0.437 C ATOM 13 F LIG 1 0.674 4.949 2.245 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -0.837 6.501 2.513 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.430 4.408 2.454 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 -2.433 7.801 -2.703 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -1.042 7.203 -2.598 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 1.308 0.222 1.316 0.00 0.00 +0.245 C ATOM 19 N LIG 1 1.530 -1.106 1.017 0.00 0.00 -0.304 N ATOM 20 H LIG 1 1.027 -1.534 0.254 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 2.024 0.884 2.058 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 2.704 -1.799 1.501 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 3.888 -1.600 0.566 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.814 -1.923 -0.802 0.00 0.00 +0.028 A ATOM 25 C LIG 1 4.917 -1.728 -1.636 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 4.798 -2.137 -3.305 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 6.098 -1.206 -1.115 0.00 0.00 +0.142 A ATOM 28 F LIG 1 7.168 -1.013 -1.901 0.00 0.00 -0.204 F ATOM 29 C LIG 1 6.190 -0.875 0.233 0.00 0.00 +0.040 A ATOM 30 C LIG 1 5.089 -1.070 1.070 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 2.378 -3.268 1.632 0.00 0.00 +0.014 C ATOM 32 C LIG 1 1.621 -3.770 2.839 0.00 0.00 +0.006 C ATOM 33 C LIG 1 3.073 -4.121 2.666 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 -3.251 -0.097 -0.925 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -3.314 -1.465 -0.450 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -2.571 -2.544 -0.962 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -1.696 -2.545 -1.906 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 -1.622 -1.611 -2.308 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -2.952 -3.622 -0.153 0.00 0.00 -0.314 N ATOM 40 C LIG 1 -3.786 -3.193 0.863 0.00 0.00 +0.107 A ATOM 41 C LIG 1 -4.027 -1.887 0.672 0.00 0.00 +0.107 A BRANCH 39 42 ATOM 42 C LIG 1 -2.185 -4.856 -0.072 0.00 0.00 +0.090 C ATOM 43 C LIG 1 -2.848 -6.200 0.085 0.00 0.00 +0.027 C ATOM 44 C LIG 1 -2.178 -5.844 -1.208 0.00 0.00 +0.027 C ENDBRANCH 39 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10