REMARK Name = BDB037842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.136 -1.653 1.226 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.783 -0.775 0.637 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.422 0.362 -0.061 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.628 0.995 -0.468 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.677 0.301 0.006 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.008 0.744 -0.284 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.806 -0.585 -0.347 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.158 -0.787 0.618 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.494 -1.480 0.878 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.412 -2.077 1.456 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.754 2.248 -1.252 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.995 2.649 -1.737 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.299 1.995 -1.579 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.296 3.083 -2.007 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.522 3.882 -3.048 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -3.112 3.890 -2.482 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -0.762 2.942 -1.479 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.438 0.799 -2.442 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -4.569 -0.129 -3.130 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 8 20 ATOM 20 C LIG 1 -3.103 -1.788 1.100 0.00 0.00 +0.114 C ATOM 21 C LIG 1 -3.784 -1.333 2.395 0.00 0.00 +0.055 C ATOM 22 C LIG 1 -4.771 -2.392 2.862 0.00 0.00 +0.162 C ATOM 23 O LIG 1 -5.721 -2.682 1.842 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 -5.120 -3.196 0.654 0.00 0.00 +0.162 C ATOM 25 C LIG 1 -4.162 -2.176 0.058 0.00 0.00 +0.055 C ENDBRANCH 8 20 BRANCH 7 26 ATOM 26 N LIG 1 3.258 -0.418 -0.448 0.00 0.00 -0.299 N ATOM 27 H LIG 1 3.799 -0.886 0.274 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 3.859 -0.076 -1.634 0.00 0.00 +0.245 C ATOM 29 O LIG 1 3.236 0.187 -2.654 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 5.346 -0.084 -1.635 0.00 0.00 +0.037 A ATOM 31 C LIG 1 6.080 0.273 -0.495 0.00 0.00 +0.025 A ATOM 32 C LIG 1 7.485 0.258 -0.524 0.00 0.00 +0.056 A ATOM 33 C LIG 1 8.139 -0.105 -1.712 0.00 0.00 +0.012 A ATOM 34 C LIG 1 7.407 -0.443 -2.850 0.00 0.00 +0.001 A ATOM 35 C LIG 1 6.013 -0.427 -2.815 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 8.283 0.676 0.686 0.00 0.00 +0.417 C ATOM 37 F LIG 1 9.435 -0.035 0.835 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.654 1.985 0.635 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.600 0.525 1.855 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 7 26 BRANCH 6 40 ATOM 40 C LIG 1 1.629 1.716 0.714 0.00 0.00 -0.001 C ATOM 41 C LIG 1 0.837 2.763 1.462 0.00 0.00 +0.004 C ATOM 42 C LIG 1 1.438 1.605 2.209 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 -0.166 -4.054 1.739 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -0.142 -2.629 2.272 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 8