REMARK Name = BDB053851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.266 0.449 -1.235 0.00 0.00 -0.294 N ATOM 2 C LIG 1 1.792 -0.841 -1.049 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.408 -1.804 -1.719 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 2.907 -1.010 -0.013 0.00 0.00 +0.125 C ATOM 5 C LIG 1 4.335 -0.842 -0.632 0.00 0.00 +0.104 C ATOM 6 C LIG 1 5.037 -2.211 -0.730 0.00 0.00 +0.055 C ATOM 7 C LIG 1 5.087 -2.953 0.607 0.00 0.00 +0.084 C ATOM 8 N LIG 1 3.903 -2.750 1.446 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 3.719 -3.601 1.979 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 2.733 -2.396 0.646 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 5.263 0.144 0.104 0.00 0.00 -0.010 A ATOM 12 C LIG 1 5.195 0.363 1.491 0.00 0.00 +0.045 A ATOM 13 C LIG 1 6.064 1.256 2.121 0.00 0.00 +0.126 A ATOM 14 F LIG 1 5.963 1.446 3.443 0.00 0.00 -0.205 F ATOM 15 C LIG 1 7.029 1.946 1.407 0.00 0.00 +0.076 A ATOM 16 C LIG 1 7.126 1.724 0.045 0.00 0.00 +0.126 A ATOM 17 F LIG 1 8.061 2.370 -0.664 0.00 0.00 -0.205 F ATOM 18 C LIG 1 6.268 0.836 -0.604 0.00 0.00 +0.045 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 4.240 -0.368 -1.990 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 3.764 0.480 -1.980 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 1.429 1.515 -0.266 0.00 0.00 +0.077 C ATOM 22 C LIG 1 2.647 2.401 -0.228 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.330 2.977 -0.633 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.137 0.571 -2.170 0.00 0.00 +0.143 C BRANCH 24 29 ATOM 25 C LIG 1 -2.961 -0.918 -0.492 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -3.683 0.244 -0.178 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -3.179 1.502 -0.508 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -1.947 1.597 -1.161 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -1.208 0.451 -1.488 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -1.729 -0.805 -1.150 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 -3.520 -2.278 -0.150 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -4.395 -2.824 -1.281 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 -4.925 -4.219 -0.968 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 -6.293 -5.434 0.517 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -5.768 -4.156 0.181 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 27 36 ATOM 36 O LIG 1 -3.781 2.704 -0.257 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.019 2.675 0.462 0.00 0.00 +0.257 C BRANCH 37 38 ATOM 38 C LIG 1 -5.505 4.111 0.658 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 O LIG 1 -4.723 4.749 1.673 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -5.101 6.108 1.848 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 14