REMARK Name = BDB041917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.893 -1.464 -0.430 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.823 -1.896 0.378 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.899 -1.047 0.955 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.252 -1.823 1.927 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.675 -3.086 1.927 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -2.864 0.407 0.651 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.524 0.643 -0.725 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.507 -3.172 0.851 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -4.882 -0.104 -0.826 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.867 0.444 -1.332 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.413 0.860 0.701 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.413 0.307 -0.119 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.904 0.795 -0.091 0.00 0.00 -0.030 A ATOM 14 C LIG 1 1.209 1.866 0.759 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.234 2.417 1.585 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -1.067 1.918 1.555 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 1.953 0.220 -1.010 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 3.156 -0.147 -0.306 0.00 0.00 -0.311 N ATOM 19 H LIG 1 3.245 0.093 0.681 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 4.311 -0.463 -0.984 0.00 0.00 +0.220 C ATOM 21 O LIG 1 4.347 -0.569 -2.208 0.00 0.00 -0.275 OA BRANCH 20 22 ATOM 22 C LIG 1 5.529 -0.675 -0.077 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 6.711 -1.160 -0.947 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 N LIG 1 7.994 -1.480 -0.319 0.00 0.00 -0.296 NA ATOM 25 C LIG 1 8.972 -0.383 -0.219 0.00 0.00 +0.160 C ATOM 26 C LIG 1 9.763 -0.668 1.058 0.00 0.00 +0.262 C ATOM 27 F LIG 1 9.350 0.163 2.046 0.00 0.00 -0.204 F ATOM 28 F LIG 1 11.088 -0.488 0.906 0.00 0.00 -0.204 F ATOM 29 C LIG 1 9.421 -2.094 1.419 0.00 0.00 +0.092 C ATOM 30 C LIG 1 7.974 -2.195 0.954 0.00 0.00 +0.090 C ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 5.823 0.626 0.677 0.00 0.00 +0.173 C BRANCH 31 32 ATOM 32 O LIG 1 4.786 0.861 1.646 0.00 0.00 -0.382 OA ATOM 33 C LIG 1 5.023 2.059 2.379 0.00 0.00 +0.194 C ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 34 ATOM 34 C LIG 1 -3.802 -4.455 0.316 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -3.727 -5.581 1.147 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -3.998 -6.850 0.633 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.322 -7.005 -0.714 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.360 -5.893 -1.554 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -4.091 -4.621 -1.044 0.00 0.00 +0.028 A ENDBRANCH 8 34 BRANCH 7 40 ATOM 40 N LIG 1 -3.663 2.043 -1.141 0.00 0.00 -0.297 N ATOM 41 H LIG 1 -3.765 2.226 -2.137 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -4.169 3.045 -0.331 0.00 0.00 +0.282 C ATOM 43 O LIG 1 -4.369 2.908 0.870 0.00 0.00 -0.267 OA BRANCH 42 44 ATOM 44 C LIG 1 -4.449 4.347 -1.047 0.00 0.00 +0.216 A ATOM 45 N LIG 1 -4.831 5.404 -0.307 0.00 0.00 -0.219 NA ATOM 46 C LIG 1 -5.032 6.573 -0.969 0.00 0.00 +0.147 A ATOM 47 C LIG 1 -4.867 6.667 -2.341 0.00 0.00 +0.052 A ATOM 48 C LIG 1 -4.476 5.523 -2.999 0.00 0.00 +0.115 A ATOM 49 N LIG 1 -4.252 4.351 -2.386 0.00 0.00 -0.232 NA BRANCH 46 50 ATOM 50 C LIG 1 -5.463 7.801 -0.176 0.00 0.00 +0.434 C ATOM 51 F LIG 1 -6.781 7.773 0.172 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -4.762 7.974 0.980 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -5.296 8.967 -0.875 0.00 0.00 -0.164 F ENDBRANCH 46 50 ENDBRANCH 42 44 ENDBRANCH 7 40 BRANCH 1 55 ATOM 54 C LIG 1 -6.706 -2.411 -1.897 0.00 0.00 +0.025 C ATOM 55 C LIG 1 -6.191 -2.152 -0.484 0.00 0.00 +0.112 C ENDBRANCH 1 55 TORSDOF 13