REMARK Name = BDB035309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 0.150 -0.526 0.00 0.00 +0.239 A ATOM 2 N LIG 1 -0.991 1.329 -1.148 0.00 0.00 -0.216 NA ATOM 3 C LIG 1 -2.078 1.581 -1.910 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -3.054 0.617 -2.054 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -2.875 -0.571 -1.382 0.00 0.00 +0.077 A ATOM 6 N LIG 1 -1.784 -0.815 -0.630 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 4.253 0.221 2.437 0.00 0.00 +0.033 A ATOM 8 N LIG 1 3.502 1.040 1.616 0.00 0.00 -0.351 N ATOM 9 H LIG 1 3.753 1.973 1.310 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 2.355 0.388 1.253 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.379 -0.840 1.840 0.00 0.00 +0.096 A ATOM 12 N LIG 1 1.361 -1.770 1.680 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 0.400 -1.341 0.912 0.00 0.00 +0.210 A ATOM 14 N LIG 1 0.292 -0.109 0.271 0.00 0.00 -0.234 N ATOM 15 C LIG 1 1.293 0.853 0.413 0.00 0.00 +0.285 A ATOM 16 O LIG 1 1.343 1.975 -0.078 0.00 0.00 -0.265 OA ATOM 17 C LIG 1 3.556 -0.971 2.586 0.00 0.00 +0.052 A BRANCH 7 18 ATOM 18 C LIG 1 5.559 0.657 3.005 0.00 0.00 +0.134 C BRANCH 18 19 ATOM 19 N LIG 1 6.670 -0.087 2.419 0.00 0.00 -0.308 NA ATOM 20 H LIG 1 7.492 0.051 3.005 0.00 0.00 +0.122 HD BRANCH 19 21 ATOM 21 C LIG 1 6.983 0.359 1.056 0.00 0.00 +0.109 C BRANCH 21 22 ATOM 22 C LIG 1 8.136 -0.455 0.455 0.00 0.00 +0.174 C BRANCH 22 24 ATOM 23 C LIG 1 9.496 -0.659 -1.458 0.00 0.00 +0.194 C ATOM 24 O LIG 1 8.465 0.088 -0.826 0.00 0.00 -0.382 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 1 14 BRANCH 5 25 ATOM 25 C LIG 1 -3.849 -1.670 -1.432 0.00 0.00 +0.013 A ATOM 26 C LIG 1 -5.173 -1.545 -0.967 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -6.076 -2.613 -1.015 0.00 0.00 +0.052 A ATOM 28 C LIG 1 -5.650 -3.831 -1.522 0.00 0.00 +0.124 A ATOM 29 F LIG 1 -6.504 -4.861 -1.569 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -4.348 -4.000 -1.976 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -3.452 -2.928 -1.928 0.00 0.00 +0.013 A BRANCH 26 32 ATOM 32 C LIG 1 -5.658 -0.277 -0.391 0.00 0.00 +0.248 C ATOM 33 N LIG 1 -5.641 -0.191 0.976 0.00 0.00 -0.292 N ATOM 34 C LIG 1 -5.702 1.032 1.766 0.00 0.00 +0.146 C ATOM 35 C LIG 1 -5.284 0.171 2.970 0.00 0.00 +0.200 C ATOM 36 F LIG 1 -4.312 0.680 3.763 0.00 0.00 -0.242 F ATOM 37 C LIG 1 -4.842 -0.904 1.960 0.00 0.00 +0.146 C ATOM 38 O LIG 1 -6.058 0.605 -1.141 0.00 0.00 -0.270 OA ENDBRANCH 26 32 ENDBRANCH 5 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.149 2.947 -2.562 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.456 3.695 -2.684 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.781 3.160 -3.916 0.00 0.00 +0.010 C ENDBRANCH 3 39 TORSDOF 9