REMARK Name = BDB049658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.176 -0.682 -0.337 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -3.500 -0.238 -0.203 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.663 0.797 0.693 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.022 0.778 1.470 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -4.432 -0.757 -0.811 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.821 1.583 0.871 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -5.848 1.667 -0.076 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -6.973 2.485 0.142 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.058 3.218 1.332 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.029 3.142 2.261 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -6.110 3.856 3.392 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.914 2.340 2.041 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -8.081 2.541 -0.879 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -7.629 2.496 -2.162 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -8.960 1.510 -0.749 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.826 3.679 -0.791 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 1.661 1.275 -0.561 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 1.421 0.411 0.605 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.282 -0.571 0.325 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.999 0.181 -0.052 0.00 0.00 +0.080 C ATOM 21 C LIG 1 -0.722 1.138 -1.219 0.00 0.00 +0.038 C ATOM 22 C LIG 1 0.463 2.051 -0.905 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 2.805 2.180 -0.338 0.00 0.00 +0.119 C BRANCH 23 29 ATOM 24 C LIG 1 8.852 -0.674 0.595 0.00 0.00 +0.149 C ATOM 25 N LIG 1 7.750 -0.579 -0.336 0.00 0.00 -0.350 N ATOM 26 C LIG 1 6.607 0.168 -0.135 0.00 0.00 +0.049 A ATOM 27 C LIG 1 5.804 -0.011 -1.264 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.560 0.646 -1.327 0.00 0.00 +0.015 A ATOM 29 C LIG 1 4.138 1.463 -0.263 0.00 0.00 -0.033 A ATOM 30 C LIG 1 4.970 1.624 0.851 0.00 0.00 +0.007 A ATOM 31 C LIG 1 6.500 -0.886 -2.143 0.00 0.00 +0.027 A ATOM 32 C LIG 1 6.211 0.983 0.936 0.00 0.00 +0.027 A ATOM 33 C LIG 1 7.694 -1.219 -1.546 0.00 0.00 +0.086 A ENDBRANCH 23 29 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 C LIG 1 -1.976 -1.874 -1.177 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 C LIG 1 -1.756 -3.129 -0.360 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -2.724 -3.569 0.554 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -2.526 -4.734 1.298 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -1.360 -5.478 1.130 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.396 -5.062 0.215 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -0.595 -3.898 -0.531 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 7