REMARK Name = BDB041171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.277 2.300 -1.883 0.00 0.00 +0.082 A ATOM 2 C LIG 1 -1.803 1.397 -0.934 0.00 0.00 +0.138 A ATOM 3 N LIG 1 -2.645 0.749 -0.104 0.00 0.00 -0.211 NA ATOM 4 C LIG 1 -3.964 0.998 -0.223 0.00 0.00 +0.169 A ATOM 5 N LIG 1 -4.513 1.830 -1.126 0.00 0.00 -0.234 NA ATOM 6 C LIG 1 -3.646 2.472 -1.932 0.00 0.00 +0.133 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.864 0.269 0.652 0.00 0.00 +0.102 A ATOM 8 C LIG 1 -5.767 -0.679 0.170 0.00 0.00 +0.062 A ATOM 9 N LIG 1 -6.606 -1.349 1.004 0.00 0.00 -0.239 NA ATOM 10 C LIG 1 -6.528 -1.073 2.310 0.00 0.00 +0.225 A ATOM 11 N LIG 1 -5.700 -0.195 2.876 0.00 0.00 -0.201 NA ATOM 12 C LIG 1 -4.882 0.461 2.027 0.00 0.00 +0.229 A BRANCH 8 13 ATOM 13 C LIG 1 -5.868 -1.017 -1.309 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -4.755 -1.784 -1.988 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -6.077 -2.448 -1.752 0.00 0.00 +0.010 C ENDBRANCH 8 13 BRANCH 12 16 ATOM 16 O LIG 1 -4.024 1.413 2.552 0.00 0.00 -0.479 OA ATOM 17 C LIG 1 -4.088 1.530 3.968 0.00 0.00 +0.279 C ENDBRANCH 12 16 ENDBRANCH 4 7 BRANCH 1 19 ATOM 18 C LIG 1 -0.714 3.632 -3.531 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -1.427 3.025 -2.780 0.00 0.00 -0.065 C ENDBRANCH 1 19 BRANCH 2 20 ATOM 20 N LIG 1 -0.418 1.197 -0.787 0.00 0.00 -0.324 N ATOM 21 H LIG 1 0.020 1.063 -1.695 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -0.034 0.167 0.166 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 C LIG 1 1.470 0.006 0.136 0.00 0.00 -0.030 A ATOM 24 C LIG 1 2.301 1.054 0.557 0.00 0.00 +0.006 A ATOM 25 C LIG 1 3.691 0.919 0.517 0.00 0.00 +0.012 A ATOM 26 C LIG 1 4.278 -0.270 0.070 0.00 0.00 +0.017 A ATOM 27 C LIG 1 3.450 -1.312 -0.368 0.00 0.00 +0.012 A ATOM 28 C LIG 1 2.058 -1.176 -0.333 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 5.737 -0.384 0.037 0.00 0.00 +0.141 A ATOM 30 N LIG 1 6.475 -1.393 0.620 0.00 0.00 -0.333 N ATOM 31 C LIG 1 5.973 -2.485 1.420 0.00 0.00 +0.150 C ATOM 32 C LIG 1 7.799 -1.155 0.367 0.00 0.00 +0.119 A ATOM 33 C LIG 1 7.843 0.029 -0.346 0.00 0.00 +0.162 A ATOM 34 N LIG 1 6.548 0.495 -0.524 0.00 0.00 -0.224 NA BRANCH 33 35 ATOM 35 C LIG 1 9.041 0.761 -0.876 0.00 0.00 +0.436 C ATOM 36 F LIG 1 9.039 2.079 -0.543 0.00 0.00 -0.164 F ATOM 37 F LIG 1 10.204 0.244 -0.389 0.00 0.00 -0.164 F ATOM 38 F LIG 1 9.128 0.692 -2.231 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 2 20 TORSDOF 9