REMARK Name = BDB048496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.008 -0.534 -2.841 0.00 0.00 +0.190 A ATOM 2 N LIG 1 1.952 0.385 -3.090 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 1.526 1.581 -3.543 0.00 0.00 +0.110 A ATOM 4 C LIG 1 0.200 1.867 -3.762 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -0.684 0.850 -3.481 0.00 0.00 +0.110 A ATOM 6 N LIG 1 -0.300 -0.362 -3.042 0.00 0.00 -0.215 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.197 -2.463 -1.087 0.00 0.00 +0.093 C ATOM 8 S LIG 1 1.585 -2.075 -2.183 0.00 0.00 -0.089 S ENDBRANCH 1 8 BRANCH 3 9 ATOM 9 S LIG 1 2.754 2.822 -3.928 0.00 0.00 -0.030 S BRANCH 9 10 ATOM 10 C LIG 1 3.831 2.685 -2.588 0.00 0.00 +0.195 A ATOM 11 N LIG 1 4.138 1.501 -1.994 0.00 0.00 -0.316 N ATOM 12 H LIG 1 3.733 0.611 -2.243 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 5.012 1.781 -0.977 0.00 0.00 +0.162 A ATOM 14 N LIG 1 5.258 3.081 -1.008 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 4.520 3.647 -2.027 0.00 0.00 -0.122 NA BRANCH 13 16 ATOM 16 C LIG 1 5.557 0.805 -0.032 0.00 0.00 +0.020 A ATOM 17 C LIG 1 5.167 -0.542 -0.033 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.695 -1.457 0.896 0.00 0.00 +0.056 A ATOM 19 C LIG 1 6.629 -1.006 1.841 0.00 0.00 +0.024 A ATOM 20 C LIG 1 7.046 0.334 1.858 0.00 0.00 +0.056 A ATOM 21 C LIG 1 6.496 1.227 0.922 0.00 0.00 +0.024 A BRANCH 18 22 ATOM 22 C LIG 1 5.233 -2.896 0.877 0.00 0.00 +0.417 C ATOM 23 F LIG 1 5.964 -3.713 1.683 0.00 0.00 -0.166 F ATOM 24 F LIG 1 3.940 -3.027 1.281 0.00 0.00 -0.166 F ATOM 25 F LIG 1 5.295 -3.445 -0.368 0.00 0.00 -0.166 F ENDBRANCH 18 22 BRANCH 20 26 ATOM 26 C LIG 1 8.035 0.826 2.888 0.00 0.00 +0.417 C ATOM 27 F LIG 1 7.420 1.377 3.970 0.00 0.00 -0.166 F ATOM 28 F LIG 1 8.881 1.777 2.407 0.00 0.00 -0.166 F ATOM 29 F LIG 1 8.830 -0.167 3.376 0.00 0.00 -0.166 F ENDBRANCH 20 26 ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 3 9 BRANCH 5 30 ATOM 30 S LIG 1 -2.432 1.098 -3.723 0.00 0.00 -0.030 S BRANCH 30 31 ATOM 31 C LIG 1 -2.909 1.026 -2.072 0.00 0.00 +0.195 A ATOM 32 N LIG 1 -4.139 0.567 -1.721 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -4.850 0.243 -2.356 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -4.200 0.633 -0.350 0.00 0.00 +0.162 A ATOM 35 N LIG 1 -3.052 1.131 0.081 0.00 0.00 -0.128 NA ATOM 36 N LIG 1 -2.242 1.382 -1.004 0.00 0.00 -0.122 NA BRANCH 34 37 ATOM 37 C LIG 1 -5.339 0.230 0.478 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -5.298 0.475 1.860 0.00 0.00 +0.024 A ATOM 39 C LIG 1 -6.358 0.110 2.706 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -7.477 -0.527 2.150 0.00 0.00 +0.024 A ATOM 41 C LIG 1 -7.550 -0.780 0.772 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -6.472 -0.404 -0.052 0.00 0.00 +0.024 A BRANCH 39 43 ATOM 43 C LIG 1 -6.270 0.365 4.193 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -5.615 1.517 4.499 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.613 -0.631 4.846 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -7.492 0.461 4.787 0.00 0.00 -0.166 F ENDBRANCH 39 43 BRANCH 41 47 ATOM 47 C LIG 1 -8.752 -1.488 0.187 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -9.918 -1.157 0.803 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -8.644 -2.841 0.277 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -8.934 -1.213 -1.135 0.00 0.00 -0.166 F ENDBRANCH 41 47 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 11