REMARK Name = BDB030534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.079 0.932 -0.784 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.054 0.857 0.211 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.682 0.504 1.453 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.366 1.198 -0.111 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.661 1.582 -1.374 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.663 1.611 -2.269 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.382 1.305 -2.039 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.242 0.539 -0.468 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.484 0.916 0.444 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.236 0.793 -1.512 0.00 0.00 +0.112 C BRANCH 10 14 ATOM 11 N LIG 1 -5.818 -0.756 0.380 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 -5.001 0.233 1.084 0.00 0.00 +0.085 C ATOM 13 C LIG 1 -4.223 1.097 0.079 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.650 0.285 -1.121 0.00 0.00 +0.012 C ATOM 15 C LIG 1 -3.603 -1.213 -0.742 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.974 -1.755 -0.310 0.00 0.00 +0.085 C BRANCH 11 17 ATOM 17 C LIG 1 -6.765 -1.416 1.315 0.00 0.00 +0.180 C BRANCH 17 21 ATOM 18 N LIG 1 -8.291 -1.616 -0.584 0.00 0.00 -0.328 N ATOM 19 H LIG 1 -7.673 -0.940 -1.020 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -8.884 -2.177 -1.180 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 -7.830 -2.213 0.558 0.00 0.00 +0.225 C ATOM 22 O LIG 1 -8.292 -3.277 0.954 0.00 0.00 -0.275 OA ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 14 23 ATOM 23 C LIG 1 -4.585 0.507 -2.345 0.00 0.00 +0.164 C BRANCH 23 24 ATOM 24 O LIG 1 -4.291 -0.370 -3.426 0.00 0.00 -0.394 OA ATOM 25 H LIG 1 -3.505 -0.036 -3.891 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 N LIG 1 3.426 1.128 0.825 0.00 0.00 -0.305 N BRANCH 26 27 ATOM 27 C LIG 1 3.206 0.777 2.238 0.00 0.00 +0.075 C ATOM 28 C LIG 1 4.237 0.037 3.052 0.00 0.00 +0.024 C ATOM 29 C LIG 1 2.970 -0.652 2.653 0.00 0.00 +0.024 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 4.624 1.919 0.509 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 5.805 1.052 0.143 0.00 0.00 -0.012 A ATOM 32 C LIG 1 7.066 1.331 0.659 0.00 0.00 +0.116 A ATOM 33 N LIG 1 8.185 0.629 0.366 0.00 0.00 -0.251 NA ATOM 34 C LIG 1 8.068 -0.422 -0.495 0.00 0.00 +0.144 A ATOM 35 C LIG 1 6.844 -0.759 -1.074 0.00 0.00 +0.032 A ATOM 36 C LIG 1 5.711 -0.014 -0.754 0.00 0.00 +0.009 A BRANCH 34 37 ATOM 37 C LIG 1 9.302 -1.235 -0.865 0.00 0.00 +0.434 C ATOM 38 F LIG 1 9.086 -2.582 -0.778 0.00 0.00 -0.164 F ATOM 39 F LIG 1 9.705 -1.016 -2.151 0.00 0.00 -0.164 F ATOM 40 F LIG 1 10.394 -0.989 -0.086 0.00 0.00 -0.164 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 4 26 TORSDOF 12