REMARK Name = BDB037561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.245 -2.406 0.232 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.837 -1.508 0.345 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.676 -0.144 0.539 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.962 0.443 0.460 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.879 -0.508 0.245 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.644 0.510 0.752 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.673 -0.543 1.187 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.208 -1.686 0.275 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.540 -1.853 0.382 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.558 -2.410 -0.047 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.301 1.871 0.637 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.312 2.443 -0.141 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.897 3.703 0.355 0.00 0.00 +0.193 C ATOM 14 C LIG 1 -4.481 4.561 -0.797 0.00 0.00 +0.118 C ATOM 15 N LIG 1 -5.347 3.823 -1.735 0.00 0.00 -0.312 NA ATOM 16 H LIG 1 -5.618 4.436 -2.504 0.00 0.00 +0.122 HD ATOM 17 C LIG 1 -4.621 2.661 -2.266 0.00 0.00 +0.100 C ATOM 18 C LIG 1 -4.084 1.727 -1.166 0.00 0.00 +0.124 C ATOM 19 O LIG 1 -1.686 2.554 1.458 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -4.930 3.455 1.392 0.00 0.00 +0.086 C ATOM 21 N LIG 1 -5.732 3.268 2.212 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 0.962 1.264 -0.539 0.00 0.00 -0.037 A ATOM 23 C LIG 1 1.136 2.660 -0.470 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.442 3.403 -1.611 0.00 0.00 +0.038 A ATOM 25 C LIG 1 1.579 2.756 -2.830 0.00 0.00 +0.123 A ATOM 26 F LIG 1 1.869 3.468 -3.927 0.00 0.00 -0.205 F ATOM 27 C LIG 1 1.419 1.381 -2.929 0.00 0.00 +0.038 A ATOM 28 C LIG 1 1.113 0.635 -1.788 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.081 -2.857 0.325 0.00 0.00 +0.114 C ATOM 30 C LIG 1 -3.365 -3.446 -1.062 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -4.180 -4.723 -0.953 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -3.586 -5.615 -0.013 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -3.633 -5.096 1.314 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -2.746 -3.868 1.423 0.00 0.00 +0.055 C ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 3.063 -0.085 1.112 0.00 0.00 -0.299 N ATOM 36 H LIG 1 3.697 -0.687 0.596 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.546 0.902 1.935 0.00 0.00 +0.245 C ATOM 38 O LIG 1 2.853 1.468 2.771 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 4.985 1.251 1.783 0.00 0.00 +0.037 A ATOM 40 C LIG 1 5.667 1.079 0.571 0.00 0.00 +0.025 A ATOM 41 C LIG 1 7.025 1.429 0.461 0.00 0.00 +0.056 A ATOM 42 C LIG 1 7.681 1.972 1.578 0.00 0.00 +0.012 A ATOM 43 C LIG 1 6.999 2.158 2.780 0.00 0.00 +0.001 A ATOM 44 C LIG 1 5.654 1.802 2.882 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 7.746 1.257 -0.854 0.00 0.00 +0.417 C ATOM 46 F LIG 1 7.454 0.071 -1.458 0.00 0.00 -0.166 F ATOM 47 F LIG 1 9.102 1.291 -0.737 0.00 0.00 -0.166 F ATOM 48 F LIG 1 7.421 2.226 -1.753 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 0.839 -4.819 0.521 0.00 0.00 +0.025 C ATOM 50 C LIG 1 0.211 -3.741 -0.362 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 8