REMARK Name = BDB041850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.307 -0.056 0.062 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.776 0.420 0.068 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.706 -0.802 0.310 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.595 -0.767 1.168 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.508 -1.922 -0.531 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.277 -1.987 -1.203 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.847 -2.850 -2.209 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.482 -2.863 -2.262 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.111 -1.792 -1.559 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.193 -1.186 -0.901 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.921 2.003 0.014 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.065 1.068 0.362 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.277 0.981 -0.351 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.476 1.855 -1.431 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.497 2.782 -1.790 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.697 2.853 -1.075 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.225 2.069 0.765 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.254 1.874 -0.620 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.234 1.291 0.088 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.118 0.289 0.049 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.489 3.075 -0.639 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.552 -0.041 -2.121 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.119 0.901 -1.345 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.605 1.137 -1.269 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.260 0.327 -0.225 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 8.728 0.295 -0.434 0.00 0.00 +0.116 C ATOM 27 C LIG 1 9.476 -0.358 0.756 0.00 0.00 +0.133 C ATOM 28 O LIG 1 9.230 0.452 1.928 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 7.848 0.152 2.219 0.00 0.00 +0.133 C ATOM 30 C LIG 1 7.797 -1.372 2.139 0.00 0.00 +0.035 C ATOM 31 C LIG 1 8.903 -1.718 1.148 0.00 0.00 +0.035 C ATOM 32 C LIG 1 6.969 0.836 1.140 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -3.587 -3.536 -3.212 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.875 -3.118 -3.574 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -5.570 -3.788 -4.583 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.980 -4.864 -5.245 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.687 -5.263 -4.913 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -2.986 -4.596 -3.906 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -4.026 1.431 1.093 0.00 0.00 -0.297 N ATOM 40 H LIG 1 -4.121 1.121 2.058 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.665 2.625 0.791 0.00 0.00 +0.282 C ATOM 42 O LIG 1 -4.847 3.007 -0.360 0.00 0.00 -0.267 OA BRANCH 41 43 ATOM 43 C LIG 1 -5.121 3.413 1.999 0.00 0.00 +0.216 A ATOM 44 N LIG 1 -4.888 2.847 3.208 0.00 0.00 -0.219 NA ATOM 45 C LIG 1 -5.294 3.554 4.295 0.00 0.00 +0.147 A ATOM 46 C LIG 1 -5.918 4.788 4.171 0.00 0.00 +0.052 A ATOM 47 C LIG 1 -6.101 5.266 2.893 0.00 0.00 +0.115 A ATOM 48 N LIG 1 -5.714 4.602 1.792 0.00 0.00 -0.232 NA BRANCH 45 49 ATOM 49 C LIG 1 -5.072 2.982 5.686 0.00 0.00 +0.434 C ATOM 50 F LIG 1 -6.240 2.640 6.301 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -4.294 1.864 5.706 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -4.465 3.872 6.522 0.00 0.00 -0.164 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -5.359 -3.091 -0.288 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -4.865 -3.926 0.888 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11