REMARK Name = BDB035314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.784 0.412 -0.793 0.00 0.00 +0.239 A ATOM 2 N LIG 1 1.049 -0.891 -0.636 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 2.321 -1.342 -0.687 0.00 0.00 +0.050 A ATOM 4 C LIG 1 3.356 -0.457 -0.913 0.00 0.00 +0.052 A ATOM 5 C LIG 1 3.037 0.876 -1.056 0.00 0.00 +0.077 A ATOM 6 N LIG 1 1.760 1.308 -1.021 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -5.055 1.177 -0.356 0.00 0.00 +0.033 A ATOM 8 N LIG 1 -4.126 0.153 -0.352 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -4.346 -0.831 -0.214 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -2.873 0.677 -0.515 0.00 0.00 +0.131 A ATOM 11 C LIG 1 -3.009 2.026 -0.633 0.00 0.00 +0.096 A ATOM 12 N LIG 1 -1.930 2.880 -0.815 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 -0.788 2.252 -0.845 0.00 0.00 +0.210 A ATOM 14 N LIG 1 -0.554 0.883 -0.729 0.00 0.00 -0.234 N ATOM 15 C LIG 1 -1.616 -0.008 -0.562 0.00 0.00 +0.285 A ATOM 16 O LIG 1 -1.570 -1.230 -0.476 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 -4.365 2.366 -0.543 0.00 0.00 +0.052 A BRANCH 7 18 ATOM 18 C LIG 1 -6.516 0.900 -0.211 0.00 0.00 +0.137 C BRANCH 18 19 ATOM 19 N LIG 1 -7.002 0.789 1.170 0.00 0.00 -0.297 NA ATOM 20 C LIG 1 -6.861 2.050 1.900 0.00 0.00 +0.105 C BRANCH 19 21 ATOM 21 C LIG 1 -6.451 -0.333 1.957 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -6.719 -1.750 1.377 0.00 0.00 +0.129 C ATOM 23 C LIG 1 -6.533 -2.796 2.479 0.00 0.00 +0.039 C BRANCH 22 25 ATOM 24 C LIG 1 -6.214 -3.045 -0.566 0.00 0.00 +0.194 C ATOM 25 O LIG 1 -5.780 -2.018 0.320 0.00 0.00 -0.379 OA ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 14 BRANCH 5 26 ATOM 26 C LIG 1 4.042 1.926 -1.312 0.00 0.00 +0.013 A ATOM 27 C LIG 1 5.222 2.095 -0.553 0.00 0.00 +0.049 A ATOM 28 C LIG 1 6.141 3.114 -0.853 0.00 0.00 +0.052 A ATOM 29 C LIG 1 5.895 3.965 -1.920 0.00 0.00 +0.124 A ATOM 30 F LIG 1 6.774 4.932 -2.208 0.00 0.00 -0.205 F ATOM 31 C LIG 1 4.749 3.830 -2.688 0.00 0.00 +0.039 A ATOM 32 C LIG 1 3.829 2.823 -2.383 0.00 0.00 +0.013 A BRANCH 27 33 ATOM 33 C LIG 1 5.509 1.248 0.630 0.00 0.00 +0.248 C ATOM 34 N LIG 1 6.739 0.633 0.669 0.00 0.00 -0.286 N ATOM 35 C LIG 1 7.109 -0.480 1.540 0.00 0.00 +0.185 C ATOM 36 C LIG 1 7.701 -1.168 0.298 0.00 0.00 +0.280 C ATOM 37 F LIG 1 6.944 -2.155 -0.242 0.00 0.00 -0.202 F ATOM 38 F LIG 1 8.950 -1.671 0.436 0.00 0.00 -0.202 F ATOM 39 C LIG 1 7.603 0.193 -0.419 0.00 0.00 +0.185 C ATOM 40 O LIG 1 4.667 1.119 1.509 0.00 0.00 -0.270 OA ENDBRANCH 27 33 ENDBRANCH 5 26 BRANCH 3 41 ATOM 41 C LIG 1 2.520 -2.830 -0.481 0.00 0.00 +0.038 C ATOM 42 C LIG 1 3.751 -3.577 -0.934 0.00 0.00 +0.010 C ATOM 43 C LIG 1 3.525 -3.332 0.530 0.00 0.00 +0.010 C ENDBRANCH 3 41 TORSDOF 9