REMARK Name = BDB005046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.016 1.035 2.228 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.118 1.154 1.235 0.00 0.00 -0.029 A ATOM 3 C LIG 1 1.242 0.316 1.335 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.301 0.392 0.416 0.00 0.00 +0.033 A ATOM 5 C LIG 1 2.209 1.325 -0.621 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.093 2.157 -0.740 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.052 2.072 0.182 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.403 -0.463 0.602 0.00 0.00 -0.299 N ATOM 9 H LIG 1 3.127 -1.433 0.727 0.00 0.00 +0.154 HD BRANCH 8 10 ATOM 10 C LIG 1 4.682 -0.456 0.042 0.00 0.00 +0.123 A ATOM 11 N LIG 1 5.223 -1.668 -0.201 0.00 0.00 -0.240 NA ATOM 12 C LIG 1 6.472 -1.716 -0.724 0.00 0.00 +0.125 A ATOM 13 C LIG 1 7.237 -0.599 -1.016 0.00 0.00 +0.073 A ATOM 14 C LIG 1 6.677 0.646 -0.729 0.00 0.00 +0.017 A ATOM 15 C LIG 1 5.391 0.717 -0.193 0.00 0.00 +0.044 A BRANCH 13 16 ATOM 16 C LIG 1 8.617 -0.755 -1.570 0.00 0.00 +0.419 C ATOM 17 F LIG 1 9.541 -0.996 -0.600 0.00 0.00 -0.166 F ATOM 18 F LIG 1 9.056 0.348 -2.238 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.723 -1.788 -2.451 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 8 10 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -1.958 -0.000 1.811 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -1.477 -0.732 1.295 0.00 0.00 +0.148 HD BRANCH 20 25 ATOM 22 C LIG 1 -6.024 -1.062 -0.607 0.00 0.00 +0.063 A ATOM 23 C LIG 1 -5.107 -0.102 -0.126 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -4.003 -0.568 0.615 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -3.088 0.407 1.071 0.00 0.00 +0.130 A ATOM 26 N LIG 1 -3.282 1.717 0.860 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -4.360 2.059 0.158 0.00 0.00 +0.223 A ATOM 28 C LIG 1 -3.858 -1.954 0.878 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -4.773 -2.882 0.400 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -5.268 1.221 -0.352 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -5.851 -2.436 -0.346 0.00 0.00 +0.015 A BRANCH 22 35 ATOM 32 N LIG 1 -7.452 0.599 -1.725 0.00 0.00 -0.325 N ATOM 33 H LIG 1 -8.279 0.848 -2.248 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -6.828 1.325 -1.386 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 -7.234 -0.710 -1.416 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -8.021 -1.568 -1.801 0.00 0.00 -0.270 OA ENDBRANCH 22 35 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 7