REMARK Name = BDB027456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.614 0.938 -0.037 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.735 0.480 0.953 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.636 1.277 2.100 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.318 2.426 2.332 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.160 2.856 1.371 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.329 2.136 0.189 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.880 4.113 1.667 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.245 5.022 0.658 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -3.923 6.200 0.971 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.255 7.043 -0.017 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -4.250 6.502 2.285 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -4.903 7.634 2.578 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.897 5.632 3.306 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.216 4.449 2.997 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.057 -0.655 0.881 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.387 -0.483 0.264 0.00 0.00 +0.133 C ATOM 17 C LIG 1 2.404 -1.555 0.783 0.00 0.00 +0.077 C ATOM 18 C LIG 1 1.766 -2.962 0.674 0.00 0.00 +0.031 C ATOM 19 C LIG 1 0.384 -3.030 1.334 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -0.556 -1.974 0.752 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.706 -1.450 -0.011 0.00 0.00 +0.084 A ATOM 22 N LIG 1 4.762 -0.782 0.489 0.00 0.00 -0.174 NA ATOM 23 N LIG 1 5.694 -0.882 -0.468 0.00 0.00 -0.268 N ATOM 24 C LIG 1 5.291 -1.583 -1.562 0.00 0.00 +0.109 A ATOM 25 C LIG 1 3.996 -1.963 -1.304 0.00 0.00 +0.046 A BRANCH 23 26 ATOM 26 C LIG 1 7.044 -0.302 -0.319 0.00 0.00 +0.107 C ATOM 27 C LIG 1 7.546 0.806 -1.214 0.00 0.00 +0.029 C ATOM 28 C LIG 1 7.266 1.087 0.232 0.00 0.00 +0.029 C ENDBRANCH 23 26 ENDBRANCH 17 21 BRANCH 17 29 ATOM 29 N LIG 1 2.729 -1.317 2.219 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 3.228 -0.423 2.248 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 3.454 -1.987 2.479 0.00 0.00 +0.119 HD ENDBRANCH 17 29 ENDBRANCH 2 15 BRANCH 1 32 ATOM 32 C LIG 1 -1.829 0.228 -1.349 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -4.441 -3.619 -2.659 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -4.106 -2.507 -1.869 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -4.683 -1.951 -0.747 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -3.921 -0.918 -0.451 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -2.877 -0.781 -1.326 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -2.989 -1.785 -2.254 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -2.188 -2.024 -3.306 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -2.616 -3.100 -3.997 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -3.679 -3.894 -3.742 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -5.527 -4.442 -2.393 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -5.844 -4.937 -3.215 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -6.228 -4.007 -1.802 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 8