REMARK Name = BDB065257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.193 0.813 0.876 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.847 -0.310 0.347 0.00 0.00 +0.164 A ATOM 3 C LIG 1 1.091 -1.349 -0.205 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.296 -1.301 -0.261 0.00 0.00 +0.081 A ATOM 5 C LIG 1 -0.959 -0.173 0.240 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.366 -0.186 0.131 0.00 0.00 +0.131 A ATOM 7 N LIG 1 -3.021 -1.240 -0.375 0.00 0.00 -0.203 NA ATOM 8 C LIG 1 -2.280 -2.267 -0.812 0.00 0.00 +0.234 A ATOM 9 N LIG 1 -0.941 -2.341 -0.791 0.00 0.00 -0.218 NA ATOM 10 C LIG 1 -0.200 0.876 0.819 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.368 2.876 2.072 0.00 0.00 +0.277 C ATOM 12 O LIG 1 1.996 1.786 1.412 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 8 13 ATOM 13 C LIG 1 -2.990 -3.390 -1.364 0.00 0.00 +0.140 C ATOM 14 N LIG 1 -3.569 -4.295 -1.812 0.00 0.00 -0.188 NA ENDBRANCH 8 13 BRANCH 6 15 ATOM 15 N LIG 1 -3.102 0.914 0.599 0.00 0.00 -0.326 N ATOM 16 H LIG 1 -2.725 1.766 0.189 0.00 0.00 +0.148 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.576 0.926 0.546 0.00 0.00 +0.074 C ATOM 18 C LIG 1 -5.124 0.954 -0.880 0.00 0.00 +0.037 C ATOM 19 C LIG 1 -6.655 1.048 -0.876 0.00 0.00 +0.086 C ATOM 20 N LIG 1 -7.300 0.310 0.215 0.00 0.00 -0.300 NA ATOM 21 C LIG 1 -6.462 -0.759 0.761 0.00 0.00 +0.086 C ATOM 22 C LIG 1 -5.224 -0.153 1.423 0.00 0.00 +0.037 C BRANCH 20 23 ATOM 23 C LIG 1 -8.693 -0.104 -0.038 0.00 0.00 +0.050 C ATOM 24 C LIG 1 -9.583 1.097 -0.381 0.00 0.00 +0.024 C ATOM 25 C LIG 1 -8.855 -1.203 -1.097 0.00 0.00 +0.024 C ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 2 26 ATOM 26 O LIG 1 3.216 -0.304 0.432 0.00 0.00 -0.488 OA BRANCH 26 27 ATOM 27 C LIG 1 3.932 -1.369 -0.189 0.00 0.00 +0.230 C BRANCH 27 28 ATOM 28 C LIG 1 5.431 -1.106 -0.036 0.00 0.00 +0.056 C BRANCH 28 29 ATOM 29 C LIG 1 5.857 0.175 -0.769 0.00 0.00 +0.087 C BRANCH 29 30 ATOM 30 N LIG 1 7.292 0.480 -0.731 0.00 0.00 -0.302 NA ATOM 31 C LIG 1 8.150 -0.487 -1.420 0.00 0.00 +0.090 C ATOM 32 C LIG 1 9.083 -1.228 -0.476 0.00 0.00 +0.091 C ATOM 33 C LIG 1 9.942 -0.241 0.292 0.00 0.00 +0.251 C ATOM 34 F LIG 1 11.098 -0.018 -0.390 0.00 0.00 -0.206 F ATOM 35 F LIG 1 10.312 -0.820 1.467 0.00 0.00 -0.206 F ATOM 36 C LIG 1 9.276 1.093 0.575 0.00 0.00 +0.091 C ATOM 37 C LIG 1 7.765 0.923 0.584 0.00 0.00 +0.090 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 10