REMARK Name = BDB005027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.999 2.603 -0.318 0.00 0.00 +0.032 C ATOM 2 C LIG 1 -1.143 1.584 0.820 0.00 0.00 +0.095 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.190 1.029 1.308 0.00 0.00 -0.048 C ATOM 4 C LIG 1 0.284 0.794 2.800 0.00 0.00 +0.037 C ATOM 5 C LIG 1 1.432 -0.128 3.231 0.00 0.00 +0.033 C ATOM 6 C LIG 1 2.597 -0.157 2.286 0.00 0.00 -0.003 C ATOM 7 C LIG 1 2.520 0.276 1.018 0.00 0.00 +0.029 C ATOM 8 C LIG 1 1.247 0.768 0.513 0.00 0.00 +0.024 C BRANCH 7 9 ATOM 9 N LIG 1 3.558 0.268 0.111 0.00 0.00 -0.285 N ATOM 10 H LIG 1 3.326 0.637 -0.805 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 4.886 -0.106 0.299 0.00 0.00 +0.232 C ATOM 12 O LIG 1 5.351 -0.498 1.372 0.00 0.00 -0.275 OA BRANCH 11 13 ATOM 13 C LIG 1 5.758 -0.012 -0.997 0.00 0.00 +0.142 C ATOM 14 C LIG 1 7.022 -0.939 -1.038 0.00 0.00 +0.025 C ATOM 15 C LIG 1 6.163 -1.986 -1.768 0.00 0.00 +0.003 C ATOM 16 C LIG 1 5.258 -0.832 -2.236 0.00 0.00 +0.025 C BRANCH 13 17 ATOM 17 C LIG 1 6.070 1.432 -1.292 0.00 0.00 +0.404 C ATOM 18 F LIG 1 6.696 2.035 -0.260 0.00 0.00 -0.170 F ATOM 19 F LIG 1 4.924 2.110 -1.548 0.00 0.00 -0.170 F ATOM 20 F LIG 1 6.859 1.557 -2.386 0.00 0.00 -0.170 F ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 7 9 ENDBRANCH 2 3 BRANCH 2 21 ATOM 21 N LIG 1 -1.919 0.427 0.366 0.00 0.00 -0.322 N ATOM 22 H LIG 1 -1.693 -0.403 0.908 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.324 0.560 0.347 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -4.111 -0.513 -0.124 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -5.508 -0.333 -0.099 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -6.311 -1.401 -0.554 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -5.739 -2.599 -1.027 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -4.364 -2.759 -1.062 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -6.037 0.829 0.346 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -5.196 1.790 0.745 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -3.556 -1.722 -0.616 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -3.868 1.711 0.768 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -7.807 -1.351 -0.575 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -8.475 -2.295 -0.984 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -8.428 -0.225 -0.124 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -9.436 -0.176 -0.151 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -7.889 0.574 0.199 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 2 21 TORSDOF 7