REMARK Name = BDB041711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.322 0.303 -0.814 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.604 -0.197 -1.500 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.827 0.744 -1.311 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.968 0.271 -1.413 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.606 2.138 -1.208 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.272 2.585 -1.161 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.742 3.880 -1.176 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.442 3.847 -1.589 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.071 2.584 -1.379 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.168 1.753 -1.099 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.860 -1.814 -0.640 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.711 -1.092 -0.287 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.062 -0.424 -1.256 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.346 -0.495 -2.600 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.495 -1.203 -2.959 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.247 -1.858 -1.986 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.673 -2.530 0.408 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.132 -2.410 0.371 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.918 -1.836 0.651 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.871 -0.862 0.920 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.311 -3.544 -0.064 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.703 -0.840 -0.484 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.274 -1.484 0.617 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.761 -1.498 2.049 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.907 -0.731 2.546 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 7.882 0.701 2.229 0.00 0.00 +0.161 C ATOM 27 C LIG 1 9.333 0.600 1.690 0.00 0.00 +0.274 C ATOM 28 F LIG 1 10.297 1.142 2.474 0.00 0.00 -0.203 F ATOM 29 F LIG 1 9.530 1.086 0.439 0.00 0.00 -0.203 F ATOM 30 C LIG 1 9.151 -0.934 1.797 0.00 0.00 +0.161 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -2.264 5.108 -0.693 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -1.800 6.316 -1.232 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -2.280 7.531 -0.737 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.200 7.544 0.312 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.631 6.344 0.877 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.157 5.127 0.384 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.989 -1.587 -1.203 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.605 -2.006 -1.890 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.121 -2.052 0.087 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -2.806 -1.408 1.081 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.714 -3.410 0.243 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.344 -3.725 1.456 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.912 -4.993 1.662 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -4.821 -5.949 0.638 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -4.183 -5.644 -0.566 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -3.626 -4.380 -0.764 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -5.564 -5.329 2.982 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -4.661 -5.740 3.915 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -6.226 -4.274 3.536 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -6.482 -6.331 2.884 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -4.775 2.989 -1.456 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -5.802 2.974 -0.327 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11