REMARK Name = BDB011962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.859 -0.147 0.369 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.664 -1.059 0.561 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.860 -2.280 0.660 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.614 -0.505 0.623 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.904 0.909 0.806 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.199 2.017 0.245 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.776 3.307 0.408 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -1.920 3.565 1.176 0.00 0.00 +0.057 A ATOM 9 C LIG 1 -2.518 2.498 1.821 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.020 1.956 -0.546 0.00 0.00 -0.268 N ATOM 11 C LIG 1 1.875 3.077 -0.654 0.00 0.00 +0.217 C ATOM 12 O LIG 1 1.875 4.036 0.119 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 2.830 3.088 -1.827 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -2.018 1.210 1.632 0.00 0.00 +0.026 A ATOM 15 C LIG 1 1.565 0.653 -0.890 0.00 0.00 +0.145 C ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 4.316 -0.482 0.271 0.00 0.00 +0.230 C ATOM 17 N LIG 1 3.045 -1.003 0.238 0.00 0.00 -0.301 N ATOM 18 H LIG 1 2.892 -1.992 0.415 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 4.511 0.732 0.210 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 5.473 -1.516 0.273 0.00 0.00 +0.137 C ATOM 21 C LIG 1 5.306 -2.568 1.367 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 7.841 -1.358 -0.271 0.00 0.00 +0.101 C ATOM 23 N LIG 1 6.744 -0.796 0.504 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 6.605 0.184 0.231 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 8 25 ATOM 25 C LIG 1 -2.445 4.970 1.331 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -2.315 5.716 0.199 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -3.770 5.010 1.647 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -1.808 5.660 2.316 0.00 0.00 -0.166 F ENDBRANCH 8 25 BRANCH 4 29 ATOM 29 C LIG 1 -1.697 -1.512 0.774 0.00 0.00 +0.150 C BRANCH 29 30 ATOM 30 C LIG 1 -3.019 -1.250 0.053 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -4.269 -1.349 0.759 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.447 -1.018 0.049 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -6.678 -1.066 0.688 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -6.806 -1.449 2.021 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.674 -1.800 2.735 0.00 0.00 +0.001 A ATOM 36 N LIG 1 -5.446 -0.654 -1.235 0.00 0.00 -0.255 NA ATOM 37 C LIG 1 -4.265 -0.643 -1.885 0.00 0.00 +0.115 A ATOM 38 C LIG 1 -4.424 -1.754 2.114 0.00 0.00 +0.010 A ATOM 39 C LIG 1 -3.023 -0.955 -1.332 0.00 0.00 -0.021 A BRANCH 39 40 ATOM 40 C LIG 1 -1.796 -0.935 -2.218 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -1.807 -1.675 -3.540 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -0.964 -2.183 -2.415 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 7