REMARK Name = BDB041710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.975 -1.384 -0.286 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.254 -2.595 -0.300 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.947 -2.714 0.150 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.520 -3.975 -0.292 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.477 -4.631 -0.946 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.262 -1.589 0.844 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.732 -0.279 0.185 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.598 -3.875 -0.759 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.286 -0.226 0.145 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.866 0.839 0.388 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.228 -1.867 0.795 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.991 -1.623 -0.357 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.375 -1.834 -0.373 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.004 -2.323 0.777 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.256 -2.605 1.919 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.880 -2.382 1.929 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.177 -1.421 -1.581 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 3.609 -0.049 -1.419 0.00 0.00 -0.307 N ATOM 19 H LIG 1 2.871 0.626 -1.247 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 4.901 0.237 -1.060 0.00 0.00 +0.240 C ATOM 21 O LIG 1 5.795 -0.610 -1.058 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.163 1.652 -0.630 0.00 0.00 +0.018 C ATOM 23 C LIG 1 6.335 1.821 0.019 0.00 0.00 +0.100 C ATOM 24 C LIG 1 4.176 2.729 -0.973 0.00 0.00 +0.049 C BRANCH 23 25 ATOM 25 C LIG 1 6.814 3.092 0.595 0.00 0.00 +0.332 C ATOM 26 O LIG 1 6.121 4.055 0.878 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 O LIG 1 8.157 2.990 0.777 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 8.751 4.145 1.370 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 29 ATOM 29 C LIG 1 -4.855 -4.509 -0.947 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -4.974 -5.512 -1.924 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.195 -6.160 -2.120 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -7.292 -5.830 -1.323 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.164 -4.868 -0.317 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.942 -4.218 -0.117 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 -1.228 0.923 0.870 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -1.908 1.405 1.453 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -0.208 1.684 0.336 0.00 0.00 +0.245 C ATOM 38 O LIG 1 0.418 1.386 -0.674 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 0.090 2.960 1.036 0.00 0.00 +0.037 A ATOM 40 C LIG 1 0.534 4.056 0.281 0.00 0.00 +0.025 A ATOM 41 C LIG 1 0.823 5.284 0.903 0.00 0.00 +0.056 A ATOM 42 C LIG 1 0.681 5.383 2.295 0.00 0.00 +0.012 A ATOM 43 C LIG 1 0.260 4.286 3.052 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -0.035 3.075 2.426 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 1.299 6.465 0.090 0.00 0.00 +0.417 C ATOM 46 F LIG 1 0.832 6.452 -1.191 0.00 0.00 -0.166 F ATOM 47 F LIG 1 0.907 7.662 0.611 0.00 0.00 -0.166 F ATOM 48 F LIG 1 2.655 6.521 -0.004 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -6.388 -0.832 0.114 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -5.288 -1.157 -0.889 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 11