REMARK Name = BDB041160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.389 0.854 -0.602 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.267 1.333 -1.214 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.655 0.794 -1.184 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -2.048 1.650 -2.206 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.319 1.585 -2.746 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -3.376 2.581 -3.747 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -2.138 3.187 -3.754 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.254 0.707 -2.328 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -3.815 -0.104 -1.342 0.00 0.00 +0.169 A ATOM 10 O LIG 1 -1.320 2.626 -2.820 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.587 -0.096 -0.764 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -4.771 -1.059 -0.805 0.00 0.00 +0.102 A ATOM 13 C LIG 1 -5.242 -0.983 0.507 0.00 0.00 +0.062 A ATOM 14 N LIG 1 -6.128 -1.891 0.996 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 -6.543 -2.857 0.169 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -6.163 -3.017 -1.099 0.00 0.00 -0.201 NA ATOM 17 C LIG 1 -5.279 -2.107 -1.559 0.00 0.00 +0.229 A BRANCH 13 18 ATOM 18 C LIG 1 -4.792 0.111 1.461 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -5.256 1.535 1.248 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -5.779 0.750 2.412 0.00 0.00 +0.010 C ENDBRANCH 13 18 BRANCH 17 21 ATOM 21 O LIG 1 -4.815 -2.247 -2.857 0.00 0.00 -0.479 OA ATOM 22 C LIG 1 -5.456 -3.287 -3.587 0.00 0.00 +0.279 C ENDBRANCH 17 21 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.110 -0.421 -0.114 0.00 0.00 +0.142 C BRANCH 23 25 ATOM 24 C LIG 1 2.635 -0.306 -0.453 0.00 0.00 +0.127 A ATOM 25 C LIG 1 1.521 -0.236 0.402 0.00 0.00 +0.011 A ATOM 26 C LIG 1 1.720 0.059 1.758 0.00 0.00 +0.011 A ATOM 27 C LIG 1 3.007 0.244 2.264 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.129 0.139 1.426 0.00 0.00 +0.069 A ATOM 29 C LIG 1 3.927 -0.116 0.062 0.00 0.00 +0.073 A BRANCH 28 30 ATOM 30 N LIG 1 5.429 0.334 1.994 0.00 0.00 -0.236 N ATOM 31 C LIG 1 6.701 0.065 1.491 0.00 0.00 +0.042 A ATOM 32 C LIG 1 7.027 -0.668 0.242 0.00 0.00 +0.066 C ATOM 33 C LIG 1 7.596 0.566 2.415 0.00 0.00 +0.057 A ATOM 34 C LIG 1 6.823 1.051 3.489 0.00 0.00 +0.166 A ATOM 35 N LIG 1 5.516 0.865 3.247 0.00 0.00 -0.162 NA BRANCH 34 36 ATOM 36 C LIG 1 7.336 1.665 4.763 0.00 0.00 +0.436 C ATOM 37 F LIG 1 7.149 0.855 5.839 0.00 0.00 -0.164 F ATOM 38 F LIG 1 8.676 1.910 4.698 0.00 0.00 -0.164 F ATOM 39 F LIG 1 6.746 2.855 5.051 0.00 0.00 -0.164 F ENDBRANCH 34 36 ENDBRANCH 28 30 BRANCH 24 41 ATOM 40 C LIG 1 3.442 -0.696 -2.672 0.00 0.00 +0.277 C ATOM 41 O LIG 1 2.351 -0.542 -1.774 0.00 0.00 -0.495 OA ENDBRANCH 24 41 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 9